53301240 -OEChem-05102407423D 53 56 0 1 0 0 0 0 0999 V2000 1.3230 1.6151 -1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -0.5374 -2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 -1.9111 2.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 1.1645 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 0.6379 0.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 1.9727 2.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 0.0287 1.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -0.1119 -0.9958 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0936 0.6634 0.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1962 0.4203 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 0.7877 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -1.6191 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 0.6646 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 0.2655 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -2.1853 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 -1.3519 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 1.0421 1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 0.9090 2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 0.7942 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -2.4887 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -3.5775 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 1.0387 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 1.1605 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 -3.8711 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -4.4145 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 1.2396 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 2.1134 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 3.6168 -2.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1841 1.0304 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 0.9035 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 1.6838 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 1.3691 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -0.2855 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 1.1529 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 1.8395 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 0.4124 3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 0.6959 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -2.0995 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -4.0320 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 1.3566 2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -4.5205 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -5.4899 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 1.6576 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 1.8609 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 3.8856 -3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 4.0852 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 4.0320 -3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 1.1553 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 0.0291 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 1.8199 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 1.9700 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 0.5716 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 0.3409 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 26 1 0 0 0 0 5 30 1 0 0 0 0 6 26 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 53301240 > 1 > 1 7 27 11 6 13 17 8 23 19 25 4 24 26 2 20 21 12 15 14 22 10 18 3 9 5 16 > 36 1 -0.43 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.66 15 0.09 16 0.54 17 -0.15 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 0.28 29 0.28 3 -0.57 30 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.2 9 0.44 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 8 9 10 11 13 rings 6 11 13 17 19 22 23 rings 6 12 15 20 21 24 25 rings 6 7 8 9 12 15 16 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FF800000001 > 94.8135 > 40.902 > 107951 10 17916857040895143794 11421498 54 17840902623077340009 11578080 2 16695025972710642072 11582403 64 17533804829029705517 12156800 1 17910118237017887231 12160290 23 17911815874592488775 12788726 201 17615420584921826431 13009979 54 16905558926163170535 14251757 17 15769233660107986536 14955137 171 17530965765901050980 16945 1 17760130299666578471 17980427 23 17749375014563067625 20567600 347 18131354085562661483 20691752 17 17774181031598591057 21033648 29 18339624682119572576 21304303 282 17684087263645676397 21421861 104 17702382837238454603 23419403 2 17757250605603880815 23558518 356 17479702328429371721 23559900 14 18118416046966815167 25222932 49 17416658381536450863 27425 322 18058431265899779945 35225 105 17977966878911642579 394222 165 17968666028896331869 404807 78 18265043825624919543 4340502 62 18343862226050075137 469060 322 17027080567415966930 497634 4 17470963385123173856 57527306 92 17676209057223344548 59755656 520 18199163227048293160 6669772 16 17989481923014783570 9999458 23 18130496432022410186 > 577.19 7.17 4.13 3.06 9.41 5.08 -0.21 -7.26 1.62 -1.92 -2.09 -2.8 -1.67 -1.15 > 1264.954 > 312.4 > 2 5 10 $$$$