#MD System 2.0

@Title 0.005_+e6

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	FFAtomType	string	{{}}
	FFCharge	double	0.0
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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6 {} {} 0.0 {0.02203687 0.49657589 0.92534094} C2 2 1
6 {} {} 0.0 {0.02854286 0.59118358 0.88243397} C3 3 1
6 {} {} 0.0 {0.94832845 0.59981985 0.80593766} C4 4 1
7 {} {} 0.0 {0.8953834 0.51109191 0.81296057} N1 5 1
6 {} {} 0.0 {0.09706938 0.66116353 0.91493566} C5 6 1
6 {} {} 0.0 {0.15732537 0.63023268 0.99273968} C6 7 1
6 {} {} 0.0 {0.15184536 0.53490693 0.03421754} C7 8 1
6 {} {} 0.0 {0.08445104 0.46425539 0.000978570000001} C8 9 1
6 {} {} 0.0 {0.21510874 0.53244806 0.12447584} C9 10 1
7 {} {} 0.0 {0.25225187 0.63031957 0.13628253} N2 11 1
6 {} {} 0.0 {0.22381288 0.69173743 0.05521859} C10 12 1
6 {} {} 0.0 {0.27168597 0.67303351 0.23087156} C11 13 1
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6 {} {} 0.0 {0.98051364 0.95030552 0.22241711} C42 62 1
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7 {} {} 0.0 {0.69117966 0.78523487 0.34639405} N10 167 1
6 {} {} 0.0 {0.74984441 0.71764793 0.29122595} C98 168 1
6 {} {} 0.0 {0.63964788 0.86823689 0.30778447} C99 169 1
6 {} {} 0.0 {0.58067179 0.8598863 0.22276668} C100 170 1
6 {} {} 0.0 {0.52164311 0.93934597 0.19227748} C101 171 1
6 {} {} 0.0 {0.52186749 0.0274139 0.24782115} C102 172 1
6 {} {} 0.0 {0.58420288 0.0367753 0.33037503} C103 173 1
6 {} {} 0.0 {0.64316578 0.9580996 0.36001503} C104 174 1
8 {} {} 0.0 {0.46033511 0.10695959 0.23362194} O21 175 1
6 {} {} 0.0 {0.41442532 0.12840249 0.14429363} C105 176 1
6 {} {} 0.0 {0.32617574 0.1824047 0.15209733} C106 177 1
6 {} {} 0.0 {0.27857028 0.21293316 0.06557071} C107 178 1
6 {} {} 0.0 {0.3176239 0.18930473 0.97234968} C108 179 1
6 {} {} 0.0 {0.40556397 0.13496942 0.96637635} C109 180 1
6 {} {} 0.0 {0.45542611 0.10501398 0.05199013} C110 181 1
8 {} {} 0.0 {0.78121892 0.42057761 0.6686826} O22 182 1
8 {} {} 0.0 {0.96924921 0.36417792 0.38700447} O23 183 1
8 {} {} 0.0 {0.65171912 0.80784454 0.51472635} O24 184 1
8 {} {} 0.0 {0.76032695 0.71903333 0.2015642} O25 185 1
1 {} {} 0.0 {0.87804341 0.54105616 0.27607066} H41 186 1
1 {} {} 0.0 {0.72283471 0.62546873 0.60996347} H42 187 1
1 {} {} 0.0 {0.579165 0.79021596 0.18168748} H43 188 1
1 {} {} 0.0 {0.47297603 0.93083292 0.12828092} H44 189 1
1 {} {} 0.0 {0.58309293 0.10624442 0.37151323} H45 190 1
1 {} {} 0.0 {0.68999787 0.9651375 0.42544094} H46 191 1
1 {} {} 0.0 {0.29729436 0.20071232 0.22550024} H47 192 1
1 {} {} 0.0 {0.21024173 0.25603679 0.0712724} H48 193 1
1 {} {} 0.0 {0.4366471 0.11441014 0.89452759} H49 194 1
1 {} {} 0.0 {0.52494836 0.06413036 0.04626629} H50 195 1
1 {} {} 0.0 {0.83713535 0.49238471 0.76774227} H51 196 1
1 {} {} 0.0 {0.27917373 0.21355356 0.90558214} H52 197 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {13.470781306 13.470781306 13.47073921 90 90 89.7135216993} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{13.47073921 0.033676848025 0} {0.033676848025 13.47073921 0} {0 0 13.47073921}} {{0.0742354398263 -0.000185588599566 0} {-0.000185588599566 0.0742354398263 0} {0 0 0.0742349758548}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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193 179 0 0
194 180 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 0 1 {1 0 0} 0
1 4 0 {0 0 0} 0
2 25 0 {0 0 0} 0
3 2 1 {0 0 0} 0
4 1 8 {0 0 1} 0
5 3 2 {1 0 0} 0
6 5 2 {0 0 0} 0
7 4 3 {0 0 0} 0
8 26 3 {0 0 0} 0
9 195 4 {0 0 0} 0
10 6 5 {0 0 0} 0
11 29 5 {0 0 0} 0
12 6 7 {0 0 1} 0
13 6 11 {0 0 1} 0
14 8 7 {0 0 0} 0
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