# --------------------------------------------------------------------------
#
# 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 CER240.gro
#
#---------------------------------------------------------------------------

data_CER240

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

_entry.id	CER240

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

_chemical.entry_id	CER240
_chemical.name_common	'CER240'

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

_chemical_formula.entry_id	CER240
_chemical_formula.structural	'C42H85NO3'

###############
## 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	CER240	1	1
	10.23	15.54	65.32
	2	H	HO1	CER240	1	1
	9.32	15.33	65.52
	3	C	C1S	CER240	1	1
	10.74	14.35	64.71
	4	H	H1S	CER240	1	1
	11.84	14.26	64.73
	5	H	H1T	CER240	1	1
	10.31	13.53	65.32
	6	N	NF	CER240	1	1
	10.05	12.8	62.82
	7	H	HNF	CER240	1	1
	10.73	12.44	62.21
	8	C	C2S	CER240	1	1
	10.23	14.19	63.24
	9	H	H2S	CER240	1	1
	9.25	14.7	63.15
	10	C	C3S	CER240	1	1
	11.22	14.91	62.32
	11	H	H3S	CER240	1	1
	12.25	14.52	62.48
	12	O	O3	CER240	1	1
	11.24	16.32	62.51
	13	H	HO3	CER240	1	1
	10.89	16.5	63.38
	14	C	C4S	CER240	1	1
	10.79	14.76	60.88
	15	H	H4S	CER240	1	1
	9.8	15.19	60.69
	16	C	C5S	CER240	1	1
	11.47	14.18	59.89
	17	H	H5S	CER240	1	1
	12.43	13.74	60.15
	18	C	C6S	CER240	1	1
	11.06	14.03	58.44
	19	H	H6S	CER240	1	1
	9.98	14.24	58.31
	20	H	H6T	CER240	1	1
	11.25	12.98	58.07
	21	C	C7S	CER240	1	1
	11.75	15.11	57.57
	22	H	H7S	CER240	1	1
	12.83	15.15	57.75
	23	H	H7T	CER240	1	1
	11.61	16.09	58.01
	24	C	C8S	CER240	1	1
	11.45	15.09	56.04
	25	H	H8S	CER240	1	1
	12.08	15.91	55.6
	26	H	H8T	CER240	1	1
	10.39	15.32	55.91
	27	C	C9S	CER240	1	1
	11.54	13.77	55.22
	28	H	H9S	CER240	1	1
	11.18	12.8	55.48
	29	H	H9T	CER240	1	1
	12.44	13.3	55.41
	30	C	C10S	CER240	1	1
	11.36	13.81	53.71
	31	H	H10S	CER240	1	1
	12.3	13.98	53.47
	32	H	H10T	CER240	1	1
	11.05	14.8	53.36
	33	C	C11S	CER240	1	1
	11.8	12.51	52.88
	34	H	H11S	CER240	1	1
	10.85	12.09	53.03
	35	H	H11T	CER240	1	1
	12.67	11.92	53.25
	36	C	C12S	CER240	1	1
	11.83	12.34	51.34
	37	H	H12S	CER240	1	1
	12.18	13.27	51.25
	38	H	H12T	CER240	1	1
	11.12	12.86	50.71
	39	C	C13S	CER240	1	1
	12.87	11.4	50.61
	40	H	H13S	CER240	1	1
	12.49	10.41	50.88
	41	H	H13T	CER240	1	1
	13.9	11.39	51.06
	42	C	C14S	CER240	1	1
	12.94	11.61	49.05
	43	H	H14S	CER240	1	1
	13.64	12.3	48.54
	44	H	H14T	CER240	1	1
	12.04	12.13	48.7
	45	C	C15S	CER240	1	1
	13.55	10.5	48.28
	46	H	H15S	CER240	1	1
	12.77	9.76	48.49
	47	H	H15T	CER240	1	1
	14.55	10.2	48.69
	48	C	C16S	CER240	1	1
	13.62	10.84	46.79
	49	H	H16S	CER240	1	1
	14.52	11.47	46.6
	50	H	H16T	CER240	1	1
	12.7	11.43	46.55
	51	C	C17S	CER240	1	1
	13.65	9.55	46
	52	H	H17S	CER240	1	1
	12.84	8.85	46.32
	53	H	H17T	CER240	1	1
	14.64	9.15	46.25
	54	C	C18S	CER240	1	1
	13.64	9.59	44.49
	55	H	H18S	CER240	1	1
	14.6	10	44.12
	56	H	H18T	CER240	1	1
	12.81	10.2	44.09
	57	H	H18U	CER240	1	1
	13.55	8.54	44.13
	58	C	C1F	CER240	1	1
	8.96	12.15	63.21
	59	O	OF	CER240	1	1
	8.04	12.76	63.72
	60	C	C2F	CER240	1	1
	8.95	10.67	63.05
	61	H	H2F	CER240	1	1
	8.14	10.25	63.67
	62	H	H2G	CER240	1	1
	9.85	10.27	63.51
	63	C	C3F	CER240	1	1
	8.74	10.23	61.59
	64	H	H3F	CER240	1	1
	7.79	10.67	61.22
	65	H	H3G	CER240	1	1
	8.6	9.12	61.51
	66	C	C4F	CER240	1	1
	9.9	10.56	60.65
	67	H	H4F	CER240	1	1
	10.79	10.05	61.03
	68	H	H4G	CER240	1	1
	10.06	11.65	60.53
	69	C	C5F	CER240	1	1
	9.68	10.02	59.26
	70	H	H5F	CER240	1	1
	9.64	8.92	59.38
	71	H	H5G	CER240	1	1
	10.51	10.19	58.55
	72	C	C6F	CER240	1	1
	8.4	10.6	58.63
	73	H	H6F	CER240	1	1
	8.23	11.64	58.92
	74	H	H6G	CER240	1	1
	7.53	10.13	59.11
	75	C	C7F	CER240	1	1
	8.43	10.53	57.08
	76	H	H7F	CER240	1	1
	8.61	9.58	56.54
	77	H	H7G	CER240	1	1
	9.35	11.03	56.79
	78	C	C8F	CER240	1	1
	7.16	11	56.4
	79	H	H8F	CER240	1	1
	6.49	11.44	57.16
	80	H	H8G	CER240	1	1
	6.66	10.13	55.91
	81	C	C9F	CER240	1	1
	7.48	11.95	55.27
	82	H	H9F	CER240	1	1
	8.14	12.74	55.69
	83	H	H9G	CER240	1	1
	6.53	12.39	54.91
	84	C	C10F	CER240	1	1
	8.26	11.35	54.09
	85	H	H10F	CER240	1	1
	7.64	10.54	53.7
	86	H	H10G	CER240	1	1
	9.25	10.97	54.41
	87	C	C11F	CER240	1	1
	8.39	12.35	52.93
	88	H	H11F	CER240	1	1
	9.07	13.14	53.28
	89	H	H11G	CER240	1	1
	7.39	12.82	52.81
	90	C	C12F	CER240	1	1
	8.87	11.78	51.58
	91	H	H12F	CER240	1	1
	9.68	11.03	51.71
	92	H	H12G	CER240	1	1
	9.3	12.62	51
	93	C	C13F	CER240	1	1
	7.76	11.25	50.69
	94	H	H13F	CER240	1	1
	6.96	12	50.5
	95	H	H13G	CER240	1	1
	7.3	10.43	51.27
	96	C	C14F	CER240	1	1
	8.32	10.8	49.34
	97	H	H14F	CER240	1	1
	9.11	10.04	49.5
	98	H	H14G	CER240	1	1
	8.75	11.67	48.82
	99	C	C15F	CER240	1	1
	7.3	10.2	48.41
	100	H	H15F	CER240	1	1
	6.39	10.82	48.22
	101	H	H15G	CER240	1	1
	7.02	9.37	49.12
	102	C	C16F	CER240	1	1
	7.81	9.66	47.05
	103	H	H16F	CER240	1	1
	8.35	8.7	47.23
	104	H	H16G	CER240	1	1
	8.49	10.39	46.61
	105	C	C17F	CER240	1	1
	6.77	9.36	45.96
	106	H	H17F	CER240	1	1
	6.06	10.06	45.51
	107	H	H17G	CER240	1	1
	6.08	8.98	46.65
	108	C	C18F	CER240	1	1
	7.25	8.29	44.97
	109	H	H18F	CER240	1	1
	6.45	7.73	44.49
	110	H	H18G	CER240	1	1
	7.74	7.48	45.49
	111	C	C19F	CER240	1	1
	8.19	8.84	43.95
	112	H	H19F	CER240	1	1
	9.16	8.74	44.47
	113	H	H19G	CER240	1	1
	7.89	9.85	43.67
	114	C	C20F	CER240	1	1
	8.23	8.13	42.63
	115	H	H20F	CER240	1	1
	7.31	7.81	42.11
	116	H	H20G	CER240	1	1
	8.55	7.25	42.96
	117	C	C21F	CER240	1	1
	9.29	8.55	41.66
	118	H	H21F	CER240	1	1
	8.92	9.51	41.33
	119	H	H21G	CER240	1	1
	9.08	7.87	40.83
	120	C	C22F	CER240	1	1
	10.68	8.62	42.31
	121	H	H22F	CER240	1	1
	10.9	7.66	42.81
	122	H	H22G	CER240	1	1
	10.61	9.43	43.08
	123	C	C23F	CER240	1	1
	11.85	9.27	41.58
	124	H	H23F	CER240	1	1
	12.77	9.33	42.17
	125	H	H23G	CER240	1	1
	11.57	10.07	40.85
	126	C	C24F	CER240	1	1
	12.77	8.44	40.93
	127	H	H24F	CER240	1	1
	11.85	8.3	40.51
	128	H	H24G	CER240	1	1
	12.84	7.36	41.26
	129	H	H24H	CER240	1	1
	13.09	8.69	39.87

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

_cell.entry_id	CER240
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

