704324 -OEChem-05102421273D 37 39 0 0 0 0 0 0 0999 V2000 -0.1301 1.7576 0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 0.8107 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -2.8245 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -1.5323 0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -0.5070 -0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -2.1157 0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.2044 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 0.3757 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 0.5804 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 0.1971 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 0.9924 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -1.1156 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 0.6869 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 1.2839 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -0.8242 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -1.8738 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -1.2062 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 1.1650 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7846 1.4313 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 0.9328 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 0.8051 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 0.5863 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 0.5984 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 1.6965 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -2.0200 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5117 1.2859 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -0.2396 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 2.2143 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -1.5300 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -3.0950 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.2113 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 0.8390 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8556 1.6412 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2594 2.3846 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.8590 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 0.4378 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 0.4771 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 3 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 704324 > 0.6 > 1 6 7 2 8 3 5 4 > 31 1 -0.57 10 0.03 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.69 17 0.62 18 -0.11 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.01 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.62 > 3.4 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 20 21 22 23 rings 6 5 6 9 10 16 17 rings 6 7 8 11 12 14 15 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 000ABF4400000001 > 79.4154 > 45.674 > 10 15 17748832921108056985 10411042 1 17618785760650458174 106641 1 13479142319119496980 10906281 52 18336282171149671745 11089746 13 17632572773257888009 11315181 36 13470405603761556765 11646440 116 18202008758408472009 11796584 16 14477241574118212540 12166972 35 11891338646731450287 12236239 1 17560799910129624709 12403259 415 18199749309474043848 12788726 201 17917152693232228513 12838862 33 18339060653680629053 13140716 1 18194959884289741704 13533116 47 17988362568785838550 14251764 18 18408604765091652153 14790565 3 18411704261762311433 15099037 51 18411982498486388988 15196674 1 18409446973012031423 1601671 61 18335417976063375404 17980427 23 17676494994628637855 19784866 170 18260267443405949621 20621476 66 18335704992165024524 21033648 29 18272079552251852640 21150785 3 16415473862070779933 21236236 1 18339922731591057423 21279426 13 18269558234914022684 21421861 104 17822838798453643666 22224240 67 18408885149025363321 23198884 109 16559034883263950717 23402539 116 18271801362750887340 23559900 14 18201440337705860600 25147074 1 18339060653902467543 2838139 119 18335127704967236661 293599 30 18411982464057935847 3004659 81 18261112955490438598 335352 9 18411136957339397084 34934 24 18411132554449675402 350125 39 18408323293608718093 3545911 37 18408323280644337605 4072396 5 18410001131726197026 4073 2 17967540094218586954 4093350 32 17417537908263848727 4340502 62 18410854352401120062 5104073 3 18042689395401319697 5385378 56 18338802208408126699 542803 24 17530963605168322452 5486654 2 18411984667186404141 5758199 1 18342461426745731849 59682541 52 17203062794115998356 59755656 215 18412549782562972174 59755656 520 18410568500763583927 > 439.89 15.26 1.99 0.85 2.6 1.2 0.02 -7.43 1.28 0.49 -0.04 -0.22 -0.21 -0.05 > 967.353 > 234.8 > 2 5 10 $$$$