5379348 -OEChem-06191313453D 43 46 0 0 0 0 0 0 0999 V2000 2.6607 -2.4604 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 0.0059 -0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -1.0122 -0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 -0.0252 -0.7127 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 0.0295 0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 0.6225 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 0.1391 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -0.2914 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 1.9375 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -1.2301 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 0.9858 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 -1.6951 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -2.0955 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 2.7685 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 2.2947 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -0.7643 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 -1.8291 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 0.5486 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -0.2714 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 -1.5832 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 0.7945 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 0.2772 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6902 -0.7901 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 1.5876 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0632 -0.5444 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6367 1.8335 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5363 0.7674 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 2.3278 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7747 -1.5432 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.6360 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -3.1043 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 3.7881 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 2.9434 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -1.9246 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -2.8564 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 1.4033 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -2.4204 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 1.8201 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3300 -1.8151 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 2.4238 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7637 -1.3744 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0053 2.8549 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6053 0.9588 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 5379348 > 0.8 > 2 5 3 6 7 1 4 > 43 1 -0.57 10 -0.18 11 -0.15 12 0.56 13 -0.14 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.18 2 -0.49 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.18 6 0.09 7 0.03 8 0.36 9 -0.15 > 4 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 6 7 8 10 12 13 rings 6 6 7 9 11 14 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0052151400000002 > 107.3446 > 35.552 > 10 15 18341897398702725987 10066227 49 8718837487156223665 106641 1 18409168844500360891 10816530 90 16343414107658989400 10939801 23 18341333374486007788 11386260 185 12463561889938369890 11524674 6 15357702998667820329 12166972 35 10375869684193498515 125118 31 18272654502697560273 12539765 74 17489598822828286199 12596602 18 18335423452615884499 13177829 20 18408323302673049067 13533116 47 17894911781042836138 13668630 136 11602815787781150504 13673619 4 14129058123396758663 13782708 43 13912325707128493645 14251757 52 18413672409203744105 14251764 18 18342173384584528047 14294032 229 17417528146088405423 14347332 77 8574444126927992558 14347424 109 18335699412628012786 14565420 104 18334011679343623770 14849402 71 18342177817128739713 15183329 4 15769784562862369457 15188451 53 13406786727423459166 15419008 145 18263354803306405816 15419008 91 17095790084529191157 15461852 350 17275098454193684845 15475509 35 16298934357111027930 1577012 14 18131064961022330838 15840311 113 18410014312284457359 16120349 18 18409444804496587277 16989713 51 16629669808530805431 2026 5 12540691531748445561 20281389 69 18409449172298875365 20505436 4 18202278139501335582 21130935 74 18260834765868947371 21150785 3 11600002150531743131 21267235 1 18262236617429585526 21521239 73 10231756691067061228 21781055 127 17131561544462051682 21792934 111 17749387036524819085 22224240 67 18334013895984214595 22956985 138 13264330616901352128 23081809 10 18130776884791838031 23576562 1 13110377097922651465 24771293 8 18413672431095377205 29717793 49 9439406843666570962 312425 54 17603587447547044491 3383291 50 15864360155723004801 3663271 9 18408041819006274739 3711267 37 17346324820771228505 397830 11 18040995116412282149 4073 2 18115030817525585187 4093350 32 17846782897494270142 4169191 19 18342458119763676277 4340502 62 17748825220094558386 5104073 3 17896028858844070880 5470011 282 10879983675374645769 5758199 1 18411702093178178487 59682541 35 18041001765111106073 6438161 24 9223236222005889348 68570916 9 18338514244094573311 > 529.85 26.03 2.42 1.01 32.35 0.36 -0.01 12.04 -9.71 -3.65 -0.12 -0.21 -0.15 -1.42 > 1176.135 > 281.3 > 2 5 10 $$$$