2930795 -OEChem-03292409203D 37 39 0 0 0 0 0 0 0999 V2000 -0.1153 2.4100 0.0053 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -2.0194 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -2.1102 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 2.3611 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 0.3130 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -0.9265 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 0.4379 -0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 0.8526 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 0.0039 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 0.4637 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 0.7202 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 2.1869 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 0.2668 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 0.2828 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -1.4382 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -0.1109 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 -0.0950 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 1.1326 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2308 -0.2919 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 0.4079 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 1.0895 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -3.4507 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -1.5781 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1977 -0.9080 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 3.0498 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 0.4025 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 0.4310 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.6925 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0638 -0.2646 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1006 -0.2363 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2762 -0.5864 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 2.1699 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -3.7554 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -3.8496 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -3.8378 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -2.6596 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -1.4323 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 20 2 0 0 0 0 6 23 1 0 0 0 0 7 21 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 2930795 > 0.8 > 1 28 27 26 25 19 11 6 13 7 22 17 4 23 20 14 2 24 16 8 12 3 21 18 9 5 15 10 > 34 1 -0.08 10 0.05 11 0.1 12 -0.11 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.43 20 0.4 21 0.16 22 0.28 23 0.16 24 0.16 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.57 5 -0.49 6 -0.62 7 -0.62 8 -0.05 9 -0.09 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 8 9 11 12 rings 6 10 13 14 16 17 19 rings 6 6 7 20 21 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 002CB86B00000001 > 72.7869 > 40.602 > 10 15 18187920734061892344 10906281 52 18200893858303023820 1100329 8 18339363083902523121 11578080 2 16986857181240678738 12011746 2 18334289868954513381 12166972 35 17967536787141371757 12236239 1 17846779611696530105 12516196 113 18131348618301662328 12715332 25 18272088331301901791 12838862 33 18337371813169493760 13140716 1 18267309914081862785 13402501 40 18410294705161718966 13533116 47 18060420188646090378 13551218 46 18342740672107031542 13685833 64 18408045117066332737 13862211 1 18411981369046919237 14617045 38 18410581678250411022 14784336 7 18059848528235203641 14790565 3 18411707551786634961 14866123 147 18339081617775164907 15042514 8 18264494047491715219 15099037 51 18410009952892658092 15183329 4 18412824685896886678 15849732 13 17676489466799661574 17349148 13 18131355210691209653 19141452 34 18342458183475769462 19489759 90 15339122338278579195 19591789 44 18410573972356278625 20028762 73 18202279229911332255 20721686 56 18336832970715329898 21033648 29 18188754124477450045 21033650 10 16771581479966166168 21236236 1 18339924814534300793 21267235 1 18411144602433905100 21279426 13 18265331698878249748 21623969 137 18408895031075594787 21682296 61 18340212873215522959 21781051 124 18042430043258338059 21859007 373 17824235199210894060 23402539 116 18273211984930779789 23522609 53 17985857962233003936 23536379 177 16128660738493873729 23559900 14 18269829981890515232 266924 87 18192986028937129725 283562 15 18339923701910833625 3004659 81 18260547814919028020 3178227 256 18337685186799610665 335352 9 18410856585457163973 3383291 50 18409164377561060290 340366 18 17967818309541602964 34797466 226 15864366734731679999 350125 39 18410576162848109032 3545911 37 18410293623320538316 404807 14 15189142170038073214 474229 33 18409731759487447195 5104073 3 18339358699278867888 59755656 215 18336264552687700911 6138700 20 18410011001033736662 > 465.21 14.76 2.55 0.86 6.03 1.12 0.01 1.34 0.26 1.24 -0.04 -1.27 -0.02 0.03 > 1007.704 > 255.5 > 2 5 10 $$$$