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a 443 112 443 112 nppa 1082 nspa 92 nsph 32 nps 1441 npspher 614 disex 10.0000 disex2 5388.76 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 89.800 refind 1.300 fepsi 0.9833887 V1.0 V1.0 area 1342.72 volume 2985.65 cosmo -1.023274 correction 0.023647 total -0.999627 -2886.7328265094643 -2886.7308337920 -0.1136449511 -0.1116522337 c n h s li 2.00 1.83 1.30 2.16 1.57 1,3-6,8-16,20,21,23-25 2,7,22 17-19,26,27,30,34 28,29,31-33 35 0.00000000 225.000000 -224.000000 1.000000 0.000000 514.691916 -520.899780 -6.207864 -794.626478 793.378505 -1.247973 -248.783537 249.213410 0.429873 16.1315 -112.572905 64.625539 9735.091332 -9806.587840 -71.496508 7862.771484 -7984.991490 -122.220006 503.918257 -647.920458 -144.002200 -4132.280929 4135.055995 2.775066 -1537.038494 1536.808197 -0.230297 1579.229353 -1578.654339 0.575014 298.15 1.0 0.174218229318 0.245846484506 0.63906 0.24678725761200002 -2886.558608279682 alpha a 1-112 beta a 1-112