# --------------------------------------------------------------------------
#
# CIF file generated by openbabel 2.3.2 http://openbabel.org/
# to comply with the Macromolecular CIF Dictionary  (cif_mm.dic) version  2.0.11 http://mmcif.pdb.org/
# The contents of this file were derived from CER220.gro
#
#---------------------------------------------------------------------------

data_CER220

###########
## ENTRY ##
###########

_entry.id	CER220

##############
## CHEMICAL ##
##############

_chemical.entry_id	CER220
_chemical.name_common	'CER220'

######################
## CHEMICAL FORMULA ##
######################

_chemical_formula.entry_id	CER220
_chemical_formula.structural	'C40H81NO3'

###############
## ATOM_SITE ##
###############

loop_
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_comp_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
	1	O	O1	CER220	1	1
	38.92	3.05	63.11
	2	H	HO1	CER220	1	1
	39.07	3.45	63.97
	3	C	C1S	CER220	1	1
	40.06	2.25	62.73
	4	H	H1S	CER220	1	1
	40.02	1.32	63.32
	5	H	H1T	CER220	1	1
	40.97	2.79	63.09
	6	N	NF	CER220	1	1
	40.99	0.89	60.66
	7	H	HNF	CER220	1	1
	41.84	1.11	60.24
	8	C	C2S	CER220	1	1
	40.14	1.96	61.16
	9	H	H2S	CER220	1	1
	39.11	1.68	60.85
	10	C	C3S	CER220	1	1
	40.58	3.19	60.4
	11	H	H3S	CER220	1	1
	41.65	3.4	60.68
	12	O	O3	CER220	1	1
	39.87	4.35	60.74
	13	H	HO3	CER220	1	1
	39.06	4.03	61.15
	14	C	C4S	CER220	1	1
	40.45	2.96	58.91
	15	H	H4S	CER220	1	1
	41.38	2.81	58.37
	16	C	C5S	CER220	1	1
	39.32	2.85	58.19
	17	H	H5S	CER220	1	1
	38.35	2.87	58.71
	18	C	C6S	CER220	1	1
	39.24	2.63	56.7
	19	H	H6S	CER220	1	1
	38.8	3.54	56.23
	20	H	H6T	CER220	1	1
	38.6	1.75	56.46
	21	C	C7S	CER220	1	1
	40.55	2.54	55.93
	22	H	H7S	CER220	1	1
	41.19	1.76	56.36
	23	H	H7T	CER220	1	1
	41.13	3.48	56.04
	24	C	C8S	CER220	1	1
	40.32	2.22	54.45
	25	H	H8S	CER220	1	1
	39.6	2.96	54.02
	26	H	H8T	CER220	1	1
	39.89	1.2	54.34
	27	C	C9S	CER220	1	1
	41.66	2.23	53.71
	28	H	H9S	CER220	1	1
	42.35	1.52	54.23
	29	H	H9T	CER220	1	1
	42.13	3.23	53.77
	30	C	C10S	CER220	1	1
	41.61	1.76	52.27
	31	H	H10S	CER220	1	1
	40.89	2.34	51.64
	32	H	H10T	CER220	1	1
	41.3	0.69	52.25
	33	C	C11S	CER220	1	1
	42.99	1.93	51.68
	34	H	H11S	CER220	1	1
	43.72	1.26	52.19
	35	H	H11T	CER220	1	1
	43.38	2.97	51.79
	36	C	C12S	CER220	1	1
	42.97	1.72	50.21
	37	H	H12S	CER220	1	1
	42.53	2.6	49.68
	38	H	H12T	CER220	1	1
	42.36	0.82	49.92
	39	C	C13S	CER220	1	1
	44.45	1.58	49.87
	40	H	H13S	CER220	1	1
	44.82	0.64	50.32
	41	H	H13T	CER220	1	1
	45.07	2.5	49.88
	42	C	C14S	CER220	1	1
	44.64	1.33	48.48
	43	H	H14S	CER220	1	1
	44.18	2.22	47.95
	44	H	H14T	CER220	1	1
	43.67	0.7	48.42
	45	C	C15S	CER220	1	1
	46.15	0.73	47.73
	46	H	H15S	CER220	1	1
	46.49	0.19	48.66
	47	H	H15T	CER220	1	1
	46.87	1.37	47.87
	48	C	C16S	CER220	1	1
	46.3	-0.1	45.83
	49	H	H16S	CER220	1	1
	45.62	-1.12	45.56
	50	H	H16T	CER220	1	1
	46.97	-0.69	45.51
	51	C	C17S	CER220	1	1
	46.03	0.6	44.56
	52	H	H17S	CER220	1	1
	46.09	1.49	44.42
	53	H	H17T	CER220	1	1
	45.18	1.32	44.65
	54	C	C18S	CER220	1	1
	46	-0.04	43.29
	55	H	H18S	CER220	1	1
	45.99	0.55	42.39
	56	H	H18T	CER220	1	1
	45.25	-0.82	43.15
	57	H	H18U	CER220	1	1
	46.79	-0.41	43.07
	58	C	C1F	CER220	1	1
	40.76	-0.36	60.96
	59	O	OF	CER220	1	1
	40.05	-0.56	61.91
	60	C	C2F	CER220	1	1
	41.7	-1.36	60.33
	61	H	H2F	CER220	1	1
	41.95	-2.18	61.04
	62	H	H2G	CER220	1	1
	42.69	-0.9	60.14
	63	C	C3F	CER220	1	1
	40.96	-1.82	59.11
	64	H	H3F	CER220	1	1
	40.38	-1	58.66
	65	H	H3G	CER220	1	1
	40.05	-2.32	59.46
	66	C	C4F	CER220	1	1
	41.82	-2.62	58.08
	67	H	H4F	CER220	1	1
	42.43	-3.45	58.45
	68	H	H4G	CER220	1	1
	42.71	-2.11	57.74
	69	C	C5F	CER220	1	1
	40.93	-3.24	57.05
	70	H	H5F	CER220	1	1
	39.9	-3.4	57.45
	71	H	H5G	CER220	1	1
	41.43	-4.2	56.78
	72	C	C6F	CER220	1	1
	40.92	-2.76	55.65
	73	H	H6F	CER220	1	1
	40.37	-3.52	55.04
	74	H	H6G	CER220	1	1
	42	-2.7	55.39
	75	C	C7F	CER220	1	1
	40.2	-1.46	55.47
	76	H	H7F	CER220	1	1
	40.7	-0.88	54.69
	77	H	H7G	CER220	1	1
	40.18	-0.84	56.35
	78	C	C8F	CER220	1	1
	38.7	-1.48	55.52
	79	H	H8F	CER220	1	1
	38.38	-0.41	55.6
	80	H	H8G	CER220	1	1
	38.4	-2.03	56.45
	81	C	C9F	CER220	1	1
	38.17	-2.14	54.29
	82	H	H9F	CER220	1	1
	38.05	-3.21	54.56
	83	H	H9G	CER220	1	1
	38.94	-2.04	53.5
	84	C	C10F	CER220	1	1
	36.86	-1.58	53.75
	85	H	H10F	CER220	1	1
	36.07	-1.65	54.53
	86	H	H10G	CER220	1	1
	36.57	-2.26	52.92
	87	C	C11F	CER220	1	1
	36.86	-0.12	53.25
	88	H	H11F	CER220	1	1
	36.86	0.55	54.14
	89	H	H11G	CER220	1	1
	35.89	0.02	52.73
	90	C	C12F	CER220	1	1
	37.99	0.29	52.3
	91	H	H12F	CER220	1	1
	38.97	-0.03	52.71
	92	H	H12G	CER220	1	1
	38.02	1.4	52.24
	93	C	C13F	CER220	1	1
	37.75	-0.19	50.86
	94	H	H13F	CER220	1	1
	36.83	0.31	50.46
	95	H	H13G	CER220	1	1
	37.52	-1.27	50.93
	96	C	C14F	CER220	1	1
	38.89	0.19	49.88
	97	H	H14F	CER220	1	1
	39.83	-0.36	50.09
	98	H	H14G	CER220	1	1
	39.01	1.28	49.88
	99	C	C15F	CER220	1	1
	38.57	0.07	48.4
	100	H	H15F	CER220	1	1
	37.71	0.54	47.93
	101	H	H15G	CER220	1	1
	37.86	-0.66	48.63
	102	C	C16F	CER220	1	1
	39.76	-0.16	47.43
	103	H	H16F	CER220	1	1
	39.49	-0.47	46.38
	104	H	H16G	CER220	1	1
	40.39	-1	47.76
	105	C	C17F	CER220	1	1
	40.38	1.16	47.32
	106	H	H17F	CER220	1	1
	40.92	1.25	48.29
	107	H	H17G	CER220	1	1
	39.47	1.8	47.23
	108	C	C18F	CER220	1	1
	41.3	1.23	46.16
	109	H	H18F	CER220	1	1
	41.7	0.21	46.12
	110	H	H18G	CER220	1	1
	42.16	1.92	46.34
	111	C	C19F	CER220	1	1
	40.7	1.64	44.82
	112	H	H19F	CER220	1	1
	40.04	0.87	44.37
	113	H	H19G	CER220	1	1
	41.61	1.74	44.19
	114	C	C20F	CER220	1	1
	39.96	2.96	44.78
	115	H	H20F	CER220	1	1
	40.48	3.66	45.48
	116	H	H20G	CER220	1	1
	38.9	2.9	45.08
	117	C	C21F	CER220	1	1
	39.95	3.52	43.35
	118	H	H21F	CER220	1	1
	41.03	3.42	43.03
	119	H	H21G	CER220	1	1
	39.61	4.6	43.41
	120	C	C22F	CER220	1	1
	39.41	2.8	42.22
	121	H	H22F	CER220	1	1
	38.34	2.7	42.39
	122	H	H22G	CER220	1	1
	39.92	1.82	42.2
	123	H	H22H	CER220	1	1
	39.58	3.39	41.29

##########
## CELL ##
##########

_cell.entry_id	CER220
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

