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a 524 126 524 126 nppa 1082 nspa 92 nsph 32 nps 1615 npspher 733 disex 10.0000 disex2 4662.68 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 1535.43 volume 3812.72 cosmo -1.045810 correction 0.044120 total -1.001690 -2955.0151315761382 -2955.0151888690 -0.2417429277 -0.2418002206 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 35-44 0.81942980 252.000000 -251.000000 1.000000 1.000000 767.932927 -766.554943 1.377984 -567.231488 567.249551 0.018063 -407.518364 411.722042 4.203678 11.2442 -102.791103 179.622737 8956.546836 -9020.218668 -63.671832 6223.760314 -6379.335704 -155.575390 3396.909166 -3486.035252 -89.126087 -2392.475669 2358.251848 -34.223821 185.698122 -100.365137 85.332985 2390.032607 -2397.115838 -7.083232 298.15 1.0 0.17128545485799998 0.271932942008 0.89460 0.272877523912 -2954.8438461211417 alpha a 1-126 beta a 1-125