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a 497 122 497 122 nppa 1082 nspa 92 nsph 32 nps 1715 npspher 768 disex 10.0000 disex2 4768.56 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 1545.87 volume 3531.58 cosmo -0.043191 correction 0.041107 total -0.002083 -2932.4518513536073 -2932.4544732716 -0.2571893222 -0.2598112402 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 35-41 0.80958641 243.000000 -243.000000 0.000000 1.000000 714.864607 -697.211793 17.652813 -579.588164 585.894168 6.306005 -387.400186 390.946125 3.545939 48.4908 -92.898874 175.491454 12142.123907 -12139.652662 2.471245 6897.206492 -7020.448950 -123.242458 1390.253339 -1548.178746 -157.925407 -1129.298307 1137.754321 8.456014 -2710.644152 2715.702946 5.058794 1217.198670 -1272.392267 -55.193597 298.15 1.0 0.16785372786 0.263671659146 0.85208 0.26461624105 -2932.2839976261403 alpha a 1-122 beta a 1-121