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a 470 117 470 117 nppa 1082 nspa 92 nsph 32 nps 1558 npspher 659 disex 10.0000 disex2 5155.22 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 1417.96 volume 3232.92 cosmo -0.032122 correction 0.031348 total -0.000774 -2909.7484548580292 -2909.7497359789 -0.1282778437 -0.1295589646 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 -0.00000000 234.000000 -234.000000 0.000000 -0.000000 740.524300 -752.170112 -11.645811 -335.536563 338.478120 2.941557 -299.793094 302.458226 2.665133 31.2728 -175.592524 92.447110 11481.072854 -11676.459280 -195.386426 5436.899429 -5603.239766 -166.340337 1030.973494 -1196.024303 -165.050808 -274.641778 278.454432 3.812654 -1726.312961 1776.665121 50.352160 1030.569088 -1028.405367 2.163722 298.15 1.0 0.175235178384 0.255528449022 0.71538 0.256473030926 -2909.573219679616 alpha a 1-117 beta a 1-117