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molecules
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Brcats.o,
Brcats.o.html,
Brcats.pcm,
Brcats.pcm.html,
Brcats.s,
Brcats.s.html,
Clcats.o,
Clcats.o.html,
Clcats.pcm,
Clcats.pcm.html,
Clcats.s,
Clcats.s.html,
Facts.o,
Fcats.o,
Fcats.o.html,
Fcats.pcm,
Fcats.pcm.html,
Fcats.s,
Fcats.s.html,
Icats.o,
Icats.o.html,
Icats.pcm,
Icats.pcm.html,
Icats.s,
Icats.s.html,
Osborn.o,
Osborn.o.html,
Osborn.pcm,
Osborn.pcm.html,
Osborn.s,
Osborn.s.html,
Osbron.pcm,
Scats.pcm,
Scats.pcm.html,
Sicats.pcm,
Sicats.pcm.html,
addukt.min.pcm,
addukt.min.pcm.html,
addukt.pcm,
addukt.pcm.html,
addukt.xra,
addukt.xra.html,
cats.o,
cats.o.html,
cats.pcm,
cats.pcm.html,
cats.s,
cats.s.html,
collision.pcm,
collision.pcm.html,
core,
dimer.corr.pcm,
dimer.corr.pcm.html,
dimer.hard.pcm,
dimer.hard.pcm.html,
dimer.pcm,
dimer.pcm.html,
dimer.xra,
dimer.xra.html,
ethyl.PCM,
ethyl.PCM.html,
ethyl.XRA,
ethyl.XRA.html,
ethyl.abi,
ethyl.abi.html,
ethyl.pcm,
ethyl.pcm.html,
ethylH.pcm,
ethylH.pcm.html,
ethylHc.PCM,
ethylHc.PCM.html,
methyl.PCM,
methyl.PCM.html,
methyl.XRA,
methyl.XRA.html,
methyl.abi,
methyl.abi.html,
methyl.pcm,
methyl.pcm.html,
methylH.pcm,
methylH.pcm.html,
prop.o,
prop.o.html,
prop.pcm,
prop.pcm.html,
prop.s,
prop.s.html,
propyl.PCM,
propyl.PCM.html,
propyl.XRA,
propyl.XRA.html,
propyl.abi,
propyl.abi.html,
propyl.pcm,
propyl.pcm.html,
propylH.pcm,
propylH.pcm.html,
propylHc.PCM,
propylHc.PCM.html,
soft.build.pcm,
soft.build.pcm.html
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{PCM Specified bromide ligands
NA 58
FL EINT4 UV1
AT 1,31:-0.46825,0.03195,-0.24347 B 2,1 3,1 8,1 14,1 20,2 C 0.817
AT 2,34:1.01862,-0.45297,2.01692 B 1,1 C -0.099
AT 3,13:-1.29197,0.51323,-2.53004 B 1,1 C -0.099
AT 4,34:2.43712,0.20709,-1.29577 B 5,1 C -0.225
AT 5,26:3.13151,-0.13340,0.90252 B 4,1 6,1 7,1 C 0.675
AT 6,13:4.19133,1.73693,1.70326 B 5,1 C -0.225
AT 7,13:4.34279,-2.03959,1.20805 B 5,1 C -0.225
AT 8,35:-0.12740,1.73534,0.20641 B 1,1 9,1 25,1 26,1 C -0.449
AT 9,1:0.65719,2.78555,0.82636 B 8,1 10,1 27,1 28,1 C 0.021
AT 10,1:0.37029,4.15367,0.24814 B 9,1 11,1 12,1 13,1 C -0.018
AT 11,1:1.23266,5.14520,1.01084 B 10,1 29,1 30,1 31,1 C -0.058
AT 12,1:0.73507,4.11442,-1.21192 B 10,1 32,1 33,1 34,1 C -0.058
AT 13,1:-1.10029,4.50918,0.41311 B 10,1 35,1 36,1 37,1 C -0.058
AT 14,35:-0.15723,-1.72674,-0.53832 B 1,1 15,1 38,1 39,1 C -0.449
AT 15,1:0.45521,-2.99008,-0.44383 B 14,1 16,1 40,1 41,1 C 0.021
AT 16,1:0.30411,-3.79019,-1.72201 B 15,1 17,1 18,1 19,1 C -0.018
AT 17,1:0.86865,-5.16274,-1.45492 B 16,1 42,1 43,1 44,1 C -0.058
AT 18,1:1.09015,-3.14815,-2.85273 B 16,1 45,1 46,1 47,1 C -0.058
AT 19,1:-1.19711,-3.84185,-2.12914 B 16,1 48,1 49,1 50,1 C -0.058
AT 20,2:-2.16962,-0.17764,0.57450 B 1,2 21,1 24,1 C -0.051
AT 21,1:-3.00067,0.90822,1.24288 B 20,1 22,1 51,1 52,1 C -0.045
AT 22,1:-4.32854,0.26179,1.64413 B 21,1 23,1 53,1 54,1 C -0.051
AT 23,1:-4.01220,-1.20619,1.75191 B 22,1 24,1 55,1 56,1 C -0.051
AT 24,1:-2.98142,-1.43297,0.67313 B 20,1 23,1 57,1 58,1 C -0.045
AT 25,20:0.01345,2.00390,-0.31133 B 8,1 C -2.000
AT 26,20:-0.54160,1.86916,0.61938 B 8,1 C -2.000
AT 27,5:1.73338,2.53424,0.72145 B 9,1 C 0.054
AT 28,5:0.46487,2.77463,1.91962 B 9,1 C 0.054
AT 29,5:1.06153,6.17199,0.62568 B 11,1 C 0.024
AT 30,5:0.97738,5.11830,2.09063 B 11,1 C 0.024
AT 31,5:2.30541,4.88847,0.88788 B 11,1 C 0.024
AT 32,5:0.53979,5.10232,-1.67867 B 12,1 C 0.024
AT 33,5:1.81092,3.86757,-1.32790 B 12,1 C 0.024
AT 34,5:0.13045,3.34368,-1.73366 B 12,1 C 0.024
AT 35,5:-1.29817,5.51412,-0.01453 B 13,1 C 0.024
AT 36,5:-1.73238,3.76331,-0.11222 B 13,1 C 0.024
AT 37,5:-1.37071,4.51611,1.48951 B 13,1 C 0.024
AT 38,20:-0.59296,-2.03118,-0.25997 B 14,1 C -2.000
AT 39,20:0.06375,-1.77521,-1.09405 B 14,1 C -2.000
AT 40,5:0.01758,-3.52346,0.42584 B 15,1 C 0.054
AT 41,5:1.52302,-2.83902,-0.18057 B 15,1 C 0.054
AT 42,5:0.78193,-5.79250,-2.36477 B 17,1 C 0.024
AT 43,5:1.93891,-5.08446,-1.17166 B 17,1 C 0.024
AT 44,5:0.31143,-5.64780,-0.62664 B 17,1 C 0.024
AT 45,5:0.97182,-3.74255,-3.78258 B 18,1 C 0.024
AT 46,5:0.72057,-2.11752,-3.03452 B 18,1 C 0.024
AT 47,5:2.16719,-3.10317,-2.58855 B 18,1 C 0.024
AT 48,5:-1.31671,-4.42644,-3.06504 B 19,1 C 0.024
AT 49,5:-1.79209,-4.32312,-1.32528 B 19,1 C 0.024
AT 50,5:-1.58103,-2.81379,-2.29504 B 19,1 C 0.024
AT 51,5:-2.47380,1.33207,2.12327 B 21,1 C 0.029
AT 52,5:-3.15895,1.76954,0.56067 B 21,1 C 0.029
AT 53,5:-5.13045,0.45351,0.90081 B 22,1 C 0.027
AT 54,5:-4.72058,0.66663,2.60055 B 22,1 C 0.027
AT 55,5:-3.62994,-1.47665,2.75843 B 23,1 C 0.027
AT 56,5:-4.91368,-1.83777,1.60772 B 23,1 C 0.027
AT 57,5:-2.33828,-2.30759,0.90495 B 24,1 C 0.029
AT 58,5:-3.45924,-1.67725,-0.29864 B 24,1 C 0.029
FIX DIS 4 1 R 3.090 K 5.000
FIX DIS 5 2 R 2.414 K 5.000
}
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