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a 533 128 533 128 nppa 1082 nspa 92 nsph 32 nps 1602 npspher 737 disex 10.0000 disex2 4671.81 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 1530.89 volume 3808.55 cosmo -0.053322 correction 0.050231 total -0.003091 -2962.6504525508553 -2962.6546512465 -0.2044007740 -0.2085994696 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 35-45 0.80761803 255.000000 -255.000000 0.000000 1.000000 792.108496 -789.320391 2.788105 -584.429911 589.619731 5.189819 -398.299322 406.641859 8.342537 25.9589 -135.661537 218.862826 8390.251151 -8455.296082 -65.044931 6228.056423 -6447.513278 -219.456855 4041.667742 -4164.150566 -122.482824 -2850.843493 2854.605103 3.761611 127.509744 -33.285618 94.224126 1925.292636 -1956.655416 -31.362780 298.15 1.0 0.169708612486 0.27189104523 0.90812 0.272835627134 -2962.480743938514 alpha a 1-128 beta a 1-127