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a 458 109 458 109 nppa 1082 nspa 92 nsph 32 nps 1575 npspher 646 disex 10.0000 disex2 4874.64 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 1364.50 volume 3180.98 cosmo -0.041593 correction 0.039681 total -0.001912 -2463.9070619326926 -2463.9094461728 -0.1445625198 -0.1469467599 c h s li 2.00 1.30 2.16 1.57 1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37-40 -0.00000000 218.000000 -218.000000 -0.000000 -0.000000 656.755480 -656.960105 -0.204625 -477.204827 471.056501 -6.148326 -318.244837 312.557712 -5.687125 21.2942 -111.306151 173.471410 10142.833859 -10289.455523 -146.621664 4561.736397 -4646.568357 -84.831960 1057.467699 -1159.932527 -102.464828 -2020.394301 1954.599302 -65.794999 -1927.913453 1868.878091 -59.035362 1034.390344 -999.698814 34.691530 298.15 1.0 0.20948008120199998 0.28848597811599996 0.70404 0.28943056002 -2463.697581851798 alpha a 1-109 beta a 1-109