10439130 -OEChem-04232409223D 53 56 0 1 0 0 0 0 0999 V2000 1.7544 1.4191 -1.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 1.4353 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -3.2797 1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 3.3170 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 -3.6577 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 0.6370 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 0.2023 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 -0.9580 -1.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -1.7031 -0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 0.6846 -1.8246 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5904 -0.6829 -0.4941 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9839 -1.3286 -1.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2639 0.7816 -0.2239 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0318 -0.5311 -2.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 1.0190 0.9230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1895 0.7044 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 0.5460 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -2.9480 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 2.4692 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 0.5290 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 0.2117 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 1.6639 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 0.2055 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 0.0477 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -4.5513 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 4.6890 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1041 -0.2962 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.5538 3.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4261 -0.0716 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -0.9957 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -2.0758 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -1.1459 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -0.2329 -3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 0.3632 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 2.7315 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 2.6102 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 0.0890 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 0.7657 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 2.4789 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 1.9838 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 0.0609 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -5.3544 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -4.5796 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -4.6846 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 4.8618 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 4.9930 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 5.2891 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.2746 4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.0971 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -1.2015 3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 0.3883 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 -1.1511 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6663 0.3631 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 8 27 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 10439130 > 1 > 1 14 15 9 2 12 17 22 4 16 20 24 8 19 21 18 23 10 3 13 7 11 5 6 > 33 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.78 19 0.28 2 -0.56 20 0.08 21 -0.15 22 0.28 23 -0.15 24 0.09 25 0.28 26 0.28 27 0.63 28 0.28 29 0.28 3 -0.43 30 0.1 31 0.1 37 0.15 4 -0.56 41 0.15 5 -0.57 6 -0.36 7 -0.43 8 -0.57 9 -0.36 > 8.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 1 10 13 15 16 17 rings 6 16 17 20 21 23 24 rings 7 1 9 10 11 12 13 14 rings > 29 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 009F49DA00000001 > 129.366 > 41.641 > 11578080 2 17390250443497988937 12156800 1 17834084796323995962 12788726 201 17764604113510985129 13009979 54 16557361331745165518 13083527 12 18268422439587139546 13583140 156 18268736986054876649 13911987 19 18190767369407481972 14068700 675 18120369857191066458 14713325 29 16754357939507454608 16945 1 17845644966888262876 18681886 176 16630240424130307165 20600515 1 17274251726391156091 20626108 58 17916003699855739031 20691752 17 18055386641462431188 21421861 104 18129109926733192111 21452121 99 17901684974522654726 229495 10 18266437867816176340 23419403 2 16544730468588044836 23559900 14 17132121247292993109 23598288 3 17185346156571886866 238 59 18198355132914071705 35225 105 17836377316790919242 394222 165 17844518005976545161 4058900 60 18337683030167611824 4340502 62 18339361967459114991 463206 1 18335983082396815211 57527295 17 18116725001929941385 57527306 92 17489583506711709544 70251023 43 18126581015355529150 9999458 23 18270112564451771917 > 539.89 7.2 4.3 2.42 12.92 1.5 1.11 0.05 -3.23 -5.04 2.44 0.3 0.53 -0.38 > 1160.731 > 297.8 > 2 5 10 $$$$