54676344 -OEChem-05102416593D 56 59 0 1 0 0 0 0 0999 V2000 -0.3344 2.5318 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.7878 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 0.6242 3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.8853 1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -1.1794 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -0.8354 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -2.4633 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -3.4606 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.1415 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -3.5006 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 1.3889 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9637 1.8304 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.4863 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4693 0.4333 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7220 0.9902 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3160 2.0946 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0558 0.7354 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 0.6173 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.0339 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 0.8396 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -0.4650 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.1922 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -1.4631 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -0.2397 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 3.1255 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 0.7846 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 2.5107 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 0.7857 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -1.3594 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.8984 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.3305 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.4012 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 2.4083 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.7652 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.5573 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.5943 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 2.5245 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.7679 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 4.0681 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 3.3491 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 3.3632 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 0.1231 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 1.6188 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 2.7477 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 3.2542 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 2.6580 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 1.3195 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 -0.2913 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.0284 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -1.3803 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -1.0102 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -0.3632 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -2.2679 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -2.9969 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -4.4885 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -3.1234 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 54676344 > 0.8 > 1 6 4 7 3 2 5 > 40 1 -0.68 10 -0.8 12 0.14 13 0.28 14 0.48 15 0.33 16 0.14 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.57 30 0.62 31 -0.15 32 -0.15 4 -0.53 41 0.4 42 0.4 43 0.15 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 2.6 > 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 24 rings 6 20 24 26 29 31 32 rings > 32 > 5 > 1 > 0 > 0 > 0 > 1 > 420 > 03424B7800000001 > 106.7304 > 81.356 > 10369192 42 14996869674684043238 10764073 3 17830780575130425331 107951 10 17822022981852328843 10863032 1 18339639052731400637 11578080 2 18058444472860814721 11595378 159 11602827912305086632 11640471 11 12468909979246986624 12173636 292 15502374517297827605 12363563 72 16128656353480048664 12553582 1 18339375063151789624 12596599 1 18272665553711190030 12788726 201 18127138472315128784 13224815 77 18202008754682774526 13782708 43 16342562029482010959 15664445 248 17402599144788638567 17349148 13 17489033673202983005 17809404 112 17489295400389721086 17980427 23 17024860709818114956 18981168 100 14274001217562711259 19319366 153 17531246102410774482 20764821 26 17984165685531942758 20775530 9 17769375259774392814 21781051 124 18201434801550947951 22393880 68 18339367478239642716 23227448 37 15575298556536853605 23419403 2 13447370139718333033 23559900 14 18130782386914085976 238 59 17317889410209645510 3027735 51 17913493432645790375 35225 105 15336350439237239618 4280585 95 18411131421353405558 463206 1 18336263427992065434 6442390 28 15213311793870126193 > 601.63 8.76 3.33 2.24 2.78 1.59 -0.93 0.43 4.63 -1 0.6 -0.05 0.03 -0.58 > 1329.493 > 317.5 > 2 5 10 $$$$