1876676 -OEChem-05102418543D 46 49 0 0 0 0 0 0 0999 V2000 -0.1400 -0.5841 0.2831 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -4.2308 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 1.6551 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -0.6435 0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -2.6251 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -1.2103 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -0.9481 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 0.8032 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.5091 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.3306 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -1.3820 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 1.0387 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 2.6793 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 2.3799 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 3.2003 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -2.0354 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -3.0955 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 -2.2141 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -1.1955 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -1.0854 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -0.3715 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 0.7159 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -0.1225 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 0.5915 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0965 2.8483 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7154 3.9919 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -2.2890 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -0.7498 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -1.5284 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 -1.2781 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.3146 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 1.0691 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 0.4079 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 3.3308 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4753 2.7841 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 4.2453 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -3.1810 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -1.7331 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -0.4639 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 -0.0299 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 1.2049 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 3.1181 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 2.7070 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 4.9231 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 3.7753 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 4.1366 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 1876676 > 0.8 > 2 21 6 12 15 16 14 9 24 11 5 4 23 19 13 22 10 20 18 8 17 3 1 7 > 34 1 -0.24 10 -0.14 11 0.64 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 0.77 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.79 40 0.15 41 0.15 5 -0.66 6 0.37 7 0.14 8 0.51 9 -0.14 > 5 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 5 11 16 17 rings 6 19 20 21 22 23 24 rings 6 4 6 7 8 9 10 rings 6 9 10 12 13 14 15 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 001CA2C400000002 > 78.4329 > 35.545 > 100830 2 17898021371577712292 10883706 163 18116431441248667357 10917259 69 18410296939537198076 11070050 100 16226313907398008016 11273773 38 18411698768610202041 11963148 33 10518894144620585468 12107183 9 18336533946665563898 12390115 104 18341340001556956239 12422481 6 17530684294918595757 12788726 201 17918284138226706456 13167372 99 18407758153691143008 13690498 29 17340970366953911390 13782708 43 11743830353314662493 13785724 45 18048872997399710442 13944108 23 18125440808838965129 14211702 104 8862672321310327024 14294032 229 18130227164203234551 14347329 18 18339916108213073000 14790565 3 18338517546686689604 14848178 5 9943537292704019214 15064981 113 16988571160733220772 15183329 4 18341331193095483700 15510800 12 11671481418892300573 15519825 34 16154288225146502593 155225 6 18410578357951255373 19053607 189 18268416942066717129 19302320 297 18263647268772058969 20691028 202 18410570712476704961 20715895 44 18340204094280855306 21033648 29 18341040921514243272 21033650 10 15123246411319933427 22122407 14 18335144150697654761 23559900 14 18060426828908876942 23569914 152 17843426011586153460 270888 7 18411135810351072017 2748736 6 18411972547121283473 2838139 119 18341047509851500596 392239 28 15647053810805267165 393628 194 18338797785457676589 4058900 60 18410581647600383347 4144715 1 18187940502836448603 50009960 94 11599182950430793124 5104073 3 17821723948769438995 5718773 13 9295277336312551841 57724786 102 18335694992843024755 6034566 193 18342740724142602167 6327066 14 18410289208035902221 636775 72 17979632665700542232 7495541 125 11963657968240887646 7808743 9 18339077215137670098 7970288 3 8934999265732379109 > 517.22 18.4 4.51 0.99 3.46 0.87 -0.05 22.21 -0.57 2.18 0.84 0.6 -0.16 -1.3 > 1113.305 > 286.5 > 2 5 10 $$$$