4121589 -OEChem-06191303093D 41 42 0 0 0 0 0 0 0999 V2000 -3.5304 1.1667 -1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.2859 -1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -1.1299 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 0.2595 0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 1.5331 0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 -0.6715 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 -2.0283 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -0.7984 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 1.3253 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 0.3221 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -1.8869 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 0.9779 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 -0.7336 2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 0.8369 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 2.7957 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -0.5268 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.5830 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -1.1965 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 0.9133 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 -0.4766 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -2.5511 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 -0.2290 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -0.7871 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 -2.6093 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 -2.5898 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 1.5235 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 2.2495 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -2.7236 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 -1.6428 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 0.1011 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -0.6325 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 3.1755 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 3.5652 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 2.6427 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.1183 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 2.6637 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -2.2771 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 1.4794 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4457 -2.9041 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 -2.8621 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -3.0143 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 4121589 > 0.8 > 5 14 24 13 23 10 25 17 11 20 15 19 21 1 12 22 28 16 9 7 2 27 18 3 26 8 4 6 > 26 1 -0.57 10 0.57 11 -0.29 12 0.57 13 0.14 14 0.12 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.28 28 0.15 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.47 5 -0.48 6 0.06 7 0.14 8 -0.03 9 0.36 > 5.6 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 14 16 17 18 19 20 rings 6 4 6 7 8 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003EE3F500000005 > 80.8345 > 25.373 > 10730089 88 17894347783090572231 107951 10 16660647311123035259 11595378 159 14620519978163709874 11796584 16 18113891633516647138 12236239 1 17203610410397978985 12363563 72 18341338841846824696 12596602 18 16630524055360071778 12670546 56 13038910992846215804 12788726 201 18051123701194453257 12892183 10 14405190525884359820 13103583 49 17703246047527442258 13544653 18 18411143549555182752 14123255 352 9583519802237844274 14251740 79 18041843900364843681 14341114 328 14333123117593043938 15163728 17 14925600349137795527 15188451 53 15769480015753640981 15196674 1 18411419526947257330 15352361 1 18412826876145558762 15961568 22 16661767868027726380 17349148 13 16988562450307156349 17870717 6 17822012012642777303 193927 3 18272379637733170198 19784866 34 11025793210573654388 200 152 18131068268611216041 20281475 54 18412270548863123800 20645477 70 18411133645745440878 20693207 138 18260259776436113749 20871999 31 17385441020797347965 21033650 10 16950840293628410692 21682296 61 17987524706550274934 221490 88 18408608093258932672 22393880 68 18113610171055741874 22849339 104 16660654006787327683 23402655 69 12107787419612729434 23403322 49 18409730664297108539 23526113 38 18261953058670978785 23557571 272 17676478488742576700 23559900 14 18188482583796667397 2871803 45 18186798097438287122 3004659 81 18259701177695798574 314194 84 18202280346628591878 4259306 186 18408606950697522166 465052 167 18059295478033765039 4921388 177 16588313812527589139 5104073 3 18059573543138726376 5283173 99 18114453470778523013 59755656 520 18118400640788067829 633830 44 12324232833123163504 9709674 26 18042125525876321707 > 404.6 11.47 2.43 1.36 5.92 0.01 0.4 -7.66 -2.5 1.36 0.29 -1.79 -0.02 1.04 > 847.658 > 229.5 > 2 5 10 $$$$