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a 470 117 470 117 nppa 1082 nspa 92 nsph 32 nps 1552 npspher 663 disex 10.0000 disex2 5117.48 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 1418.40 volume 3258.83 cosmo -1.027277 correction 0.027487 total -0.999790 -2909.5835707403471 -2909.5821000977 -0.1739495202 -0.1724788775 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 17-19,26,27,29,32 28,30,31,33,34 35-38 0.75464538 234.000000 -233.000000 1.000000 1.000000 742.045688 -744.576521 -2.530833 -335.112626 339.426051 4.313425 -299.352162 297.813858 -1.538305 13.2992 -126.483978 72.103061 11519.388139 -11605.188312 -85.800173 5434.626783 -5589.355114 -154.728331 969.960980 -1108.884409 -138.923429 -280.645780 298.305702 17.659921 -1702.870522 1710.576856 7.706334 1037.991191 -1045.597921 -7.606730 298.15 1.0 0.175551308618 0.25461052870399997 0.70452 0.255555110608 -2909.408019431382 alpha a 1-117 beta a 1-116