# --------------------------------------------------------------------------
#
# 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 CER180.gro
#
#---------------------------------------------------------------------------

data_CER180

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

_entry.id	CER180

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

_chemical.entry_id	CER180
_chemical.name_common	'CER180'

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

_chemical_formula.entry_id	CER180
_chemical_formula.structural	'C36H71NO3'

###############
## 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	CER180	1	1
	66.95	9.34	60.42
	2	H	HO1	CER180	1	1
	66.04	9.04	60.3
	3	C	C1S	CER180	1	1
	67.59	8.81	59.27
	4	H	H1S	CER180	1	1
	68.7	8.92	59.31
	5	H	H1T	CER180	1	1
	67.33	7.73	59.25
	6	N	NF	CER180	1	1
	67.49	8.59	56.8
	7	H	HNF	CER180	1	1
	68.11	9.04	56.18
	8	C	C2S	CER180	1	1
	67.08	9.41	57.93
	9	H	H2S	CER180	1	1
	65.96	9.47	57.93
	10	C	C3S	CER180	1	1
	67.59	10.84	57.78
	11	H	H3S	CER180	1	1
	68.7	10.79	57.77
	12	O	O3	CER180	1	1
	67.13	11.72	58.77
	13	H	HO3	CER180	1	1
	66.68	11.15	59.39
	14	C	C4S	CER180	1	1
	67.13	11.25	56.44
	15	H	H4S	CER180	1	1
	66.04	11.31	56.24
	16	C	C5S	CER180	1	1
	68.04	11.52	55.5
	17	H	H5S	CER180	1	1
	69.09	11.68	55.68
	18	C	C6S	CER180	1	1
	67.71	11.88	54.17
	19	H	H6S	CER180	1	1
	67.89	12.98	54
	20	H	H6T	CER180	1	1
	66.61	11.53	54.17
	21	C	C7S	CER180	1	1
	68.34	11.26	52.91
	22	H	H7S	CER180	1	1
	67.81	10.29	52.81
	23	H	H7T	CER180	1	1
	69.41	11.16	53.02
	24	C	C8S	CER180	1	1
	68.41	11.9	51.5
	25	H	H8S	CER180	1	1
	68.7	12.81	51.07
	26	H	H8T	CER180	1	1
	67.58	12.58	51.41
	27	C	C9S	CER180	1	1
	68.9	10.89	50.42
	28	H	H9S	CER180	1	1
	68.28	9.97	50.42
	29	H	H9T	CER180	1	1
	69.94	10.65	50.56
	30	C	C10S	CER180	1	1
	69.24	11.4	49.01
	31	H	H10S	CER180	1	1
	69.5	12.46	49.1
	32	H	H10T	CER180	1	1
	68.38	11.57	48.54
	33	C	C11S	CER180	1	1
	68.81	10.67	47.69
	34	H	H11S	CER180	1	1
	68.83	11.21	46.75
	35	H	H11T	CER180	1	1
	67.85	10.13	47.58
	36	C	C12S	CER180	1	1
	70.02	10.15	47.24
	37	H	H12S	CER180	1	1
	70.13	9.56	48.16
	38	H	H12T	CER180	1	1
	70.69	11.06	47.17
	39	C	C13S	CER180	1	1
	69.81	9.41	45.97
	40	H	H13S	CER180	1	1
	69.59	10.09	45.11
	41	H	H13T	CER180	1	1
	68.91	8.75	46.1
	42	C	C14S	CER180	1	1
	71.09	8.64	45.82
	43	H	H14S	CER180	1	1
	71	7.72	46.43
	44	H	H14T	CER180	1	1
	71.94	9.22	46.25
	45	C	C15S	CER180	1	1
	71.42	8.28	44.39
	46	H	H15S	CER180	1	1
	72.3	7.6	44.47
	47	H	H15T	CER180	1	1
	71.71	9.18	43.79
	48	C	C16S	CER180	1	1
	70.31	7.49	43.72
	49	H	H16S	CER180	1	1
	69.66	8.16	43.11
	50	H	H16T	CER180	1	1
	69.7	6.98	44.5
	51	C	C17S	CER180	1	1
	70.94	6.44	42.8
	52	H	H17S	CER180	1	1
	71.64	5.79	43.38
	53	H	H17T	CER180	1	1
	71.51	7.06	42.08
	54	C	C18S	CER180	1	1
	69.94	5.62	42.03
	55	H	H18S	CER180	1	1
	70.36	4.73	41.54
	56	H	H18T	CER180	1	1
	69.35	6.22	41.31
	57	H	H18U	CER180	1	1
	69.18	5.23	42.7
	58	C	C1F	CER180	1	1
	67.16	7.34	56.57
	59	O	OF	CER180	1	1
	66.47	6.75	57.35
	60	C	C2F	CER180	1	1
	67.7	6.71	55.34
	61	H	H2F	CER180	1	1
	67.53	5.61	55.34
	62	H	H2G	CER180	1	1
	68.8	6.9	55.32
	63	C	C3F	CER180	1	1
	66.96	7.28	54.13
	64	H	H3F	CER180	1	1
	66.96	8.4	54.12
	65	H	H3G	CER180	1	1
	65.9	6.96	54.18
	66	C	C4F	CER180	1	1
	67.65	6.77	52.86
	67	H	H4F	CER180	1	1
	67.48	5.68	52.79
	68	H	H4G	CER180	1	1
	68.74	6.93	52.99
	69	C	C5F	CER180	1	1
	67.19	7.49	51.6
	70	H	H5F	CER180	1	1
	67.73	7.15	50.69
	71	H	H5G	CER180	1	1
	67.41	8.56	51.75
	72	C	C6F	CER180	1	1
	65.69	7.36	51.37
	73	H	H6F	CER180	1	1
	65.17	7.95	52.15
	74	H	H6G	CER180	1	1
	65.38	6.3	51.51
	75	C	C7F	CER180	1	1
	65.28	7.79	49.97
	76	H	H7F	CER180	1	1
	65.8	8.68	49.58
	77	H	H7G	CER180	1	1
	64.21	8.03	50.07
	78	C	C8F	CER180	1	1
	65.53	6.64	49.04
	79	H	H8F	CER180	1	1
	64.72	5.96	49.2
	80	H	H8G	CER180	1	1
	66.44	6.08	49.2
	81	C	C9F	CER180	1	1
	65.52	6.87	47.59
	82	H	H9F	CER180	1	1
	66.16	7.55	47.04
	83	H	H9G	CER180	1	1
	64.75	7.56	47.68
	84	C	C10F	CER180	1	1
	65.52	5.6	46.82
	85	H	H10F	CER180	1	1
	64.86	4.72	46.92
	86	H	H10G	CER180	1	1
	66.4	5.05	46.71
	87	C	C11F	CER180	1	1
	65.2	5.78	45.52
	88	H	H11F	CER180	1	1
	64.18	5.93	45.93
	89	H	H11G	CER180	1	1
	65	4.71	45.22
	90	C	C12F	CER180	1	1
	65.95	6.73	44.38
	91	H	H12F	CER180	1	1
	66.84	6.19	44.22
	92	H	H12G	CER180	1	1
	66.15	7.59	44.91
	93	C	C13F	CER180	1	1
	65.61	7.13	42.81
	94	H	H13F	CER180	1	1
	64.55	7.48	42.62
	95	H	H13G	CER180	1	1
	65.71	6.39	42.03
	96	C	C14F	CER180	1	1
	66.59	7.78	41.9
	97	H	H14F	CER180	1	1
	67.47	7.14	41.85
	98	H	H14G	CER180	1	1
	66.98	8.49	42.55
	99	C	C15F	CER180	1	1
	65.94	8.32	40.59
	100	H	H15F	CER180	1	1
	65.1	9.06	40.51
	101	H	H15G	CER180	1	1
	65.33	7.65	40.17
	102	C	C16F	CER180	1	1
	66.92	8.86	39.66
	103	H	H16F	CER180	1	1
	67.7	8.06	39.73
	104	H	H16G	CER180	1	1
	67.3	9.83	40.04
	105	C	C17F	CER180	1	1
	66.08	9.09	38.42
	106	H	H17F	CER180	1	1
	65.19	8.47	38.32
	107	H	H17G	CER180	1	1
	66.44	8.52	37.63
	108	C	C18F	CER180	1	1
	65.6	10.48	38.04
	109	H	H18F	CER180	1	1
	65.38	10.51	36.95
	110	H	H18G	CER180	1	1
	66.18	11.37	38.15
	111	H	H18H	CER180	1	1
	64.96	10.89	38.82

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

_cell.entry_id	CER180
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

