# --------------------------------------------------------------------------
#
# 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 SAPI25.gro
#
#---------------------------------------------------------------------------

data_SAPI25

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

_entry.id	SAPI25

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

_chemical.entry_id	SAPI25
_chemical.name_common	'SAPI25'

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

_chemical_formula.entry_id	SAPI25
_chemical_formula.structural	'C47H85O19P3'

###############
## 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	C	C12	SAPI25	1	1
	18.85	7.24	63.02
	2	H	H2	SAPI25	1	1
	19.22	6.56	62.21
	3	O	O2	SAPI25	1	1
	17.44	7.26	62.84
	4	H	HO2	SAPI25	1	1
	16.98	7.76	63.51
	5	C	C13	SAPI25	1	1
	19.34	6.61	64.32
	6	H	H3	SAPI25	1	1
	20.45	6.53	64.27
	7	O	O3	SAPI25	1	1
	18.89	5.25	64.41
	8	H	HO3	SAPI25	1	1
	19.15	4.87	65.26
	9	C	C14	SAPI25	1	1
	19.01	7.52	65.51
	10	H	H4	SAPI25	1	1
	17.9	7.66	65.6
	11	O	O4	SAPI25	1	1
	19.62	6.94	66.68
	12	P	P4	SAPI25	1	1
	18.68	6.44	67.95
	13	O	OP42	SAPI25	1	1
	17.96	7.63	68.56
	14	O	OP43	SAPI25	1	1
	17.74	5.45	67.35
	15	O	OP44	SAPI25	1	1
	19.56	5.66	68.94
	16	C	C15	SAPI25	1	1
	19.62	8.92	65.33
	17	H	H5	SAPI25	1	1
	20.74	8.83	65.28
	18	O	O5	SAPI25	1	1
	19.17	9.77	66.4
	19	P	P5	SAPI25	1	1
	20.16	10.34	67.6
	20	O	OP52	SAPI25	1	1
	20.68	11.38	66.6
	21	H	HP52	SAPI25	1	1
	21.54	11.25	66.14
	22	O	OP53	SAPI25	1	1
	21.23	9.36	68.07
	23	O	OP54	SAPI25	1	1
	19.39	11.21	68.61
	24	C	C16	SAPI25	1	1
	19.13	9.54	64.02
	25	H	H6	SAPI25	1	1
	18.02	9.65	64.09
	26	O	O6	SAPI25	1	1
	19.7	10.85	63.85
	27	H	HO6	SAPI25	1	1
	19.58	11.18	62.97
	28	C	C11	SAPI25	1	1
	19.46	8.63	62.84
	29	H	H1	SAPI25	1	1
	20.58	8.54	62.82
	30	P	P	SAPI25	1	1
	19.67	8.9	60.19
	31	O	O13	SAPI25	1	1
	19.57	7.5	59.77
	32	O	O14	SAPI25	1	1
	21.01	9.52	60.27
	33	O	O12	SAPI25	1	1
	18.96	9.22	61.63
	34	O	O11	SAPI25	1	1
	18.77	9.76	59.23
	35	C	C1	SAPI25	1	1
	18.82	11.18	59.29
	36	H	HA	SAPI25	1	1
	17.88	11.57	59.73
	37	H	HB	SAPI25	1	1
	19.68	11.57	59.9
	38	C	C2	SAPI25	1	1
	19.02	11.79	57.89
	39	H	HS	SAPI25	1	1
	18.67	12.83	57.96
	40	O	O21	SAPI25	1	1
	18.32	11.08	56.84
	41	C	C21	SAPI25	1	1
	17.01	11.2	56.82
	42	O	O22	SAPI25	1	1
	16.36	12.02	57.45
	43	C	C22	SAPI25	1	1
	16.4	10.21	55.82
	44	H	H2R	SAPI25	1	1
	15.76	9.53	56.42
	45	H	H2S	SAPI25	1	1
	15.75	10.77	55.12
	46	C	C3	SAPI25	1	1
	20.53	11.83	57.56
	47	H	HX	SAPI25	1	1
	21.05	12.28	58.44
	48	H	HY	SAPI25	1	1
	20.7	12.5	56.68
	49	O	O31	SAPI25	1	1
	21.01	10.5	57.3
	50	C	C31	SAPI25	1	1
	22.31	10.49	57.03
	51	O	O32	SAPI25	1	1
	23.01	11.48	57.04
	52	C	C32	SAPI25	1	1
	22.64	9.11	56.43
	53	H	H2X	SAPI25	1	1
	21.82	8.91	55.71
	54	H	H2Y	SAPI25	1	1
	22.57	8.39	57.27
	55	C	C23	SAPI25	1	1
	17.49	9.4	55.07
	56	H	H3R	SAPI25	1	1
	18.02	8.8	55.85
	57	H	H3S	SAPI25	1	1
	18.22	10.09	54.58
	58	C	C24	SAPI25	1	1
	16.97	8.43	54.02
	59	H	H4R	SAPI25	1	1
	16.31	8.9	53.26
	60	H	H4S	SAPI25	1	1
	16.29	7.78	54.63
	61	C	C25	SAPI25	1	1
	18.15	7.7	53.4
	62	H	H5R	SAPI25	1	1
	18.66	6.98	54.07
	63	C	C26	SAPI25	1	1
	18.57	7.76	52.11
	64	H	H6R	SAPI25	1	1
	19.5	7.25	51.82
	65	C	C27	SAPI25	1	1
	17.98	8.55	50.97
	66	H	H7R	SAPI25	1	1
	16.9	8.68	51.1
	67	H	H7S	SAPI25	1	1
	18.1	7.99	50.02
	68	C	C28	SAPI25	1	1
	18.41	9.97	50.86
	69	H	H8R	SAPI25	1	1
	19.41	10.2	51.22
	70	C	C29	SAPI25	1	1
	17.69	10.92	50.26
	71	H	H9R	SAPI25	1	1
	18.05	11.96	50.35
	72	C	C210	SAPI25	1	1
	16.34	10.77	49.58
	73	H	H10R	SAPI25	1	1
	15.53	11.11	50.27
	74	H	H10S	SAPI25	1	1
	16.09	9.71	49.32
	75	C	C211	SAPI25	1	1
	16.38	11.65	48.34
	76	H	H11R	SAPI25	1	1
	16.28	12.71	48.58
	77	C	C212	SAPI25	1	1
	16.7	11.35	47.07
	78	H	H12R	SAPI25	1	1
	16.67	12.17	46.33
	79	C	C213	SAPI25	1	1
	17.11	10.02	46.49
	80	H	H13R	SAPI25	1	1
	17.61	9.42	47.28
	81	H	H13S	SAPI25	1	1
	17.88	10.19	45.71
	82	C	C214	SAPI25	1	1
	15.97	9.23	45.91
	83	H	H14R	SAPI25	1	1
	14.98	9.41	46.36
	84	C	C215	SAPI25	1	1
	16.07	8.26	44.98
	85	H	H15R	SAPI25	1	1
	15.14	7.81	44.61
	86	C	C216	SAPI25	1	1
	17.31	7.73	44.31
	87	H	H16R	SAPI25	1	1
	17.18	6.66	44.05
	88	H	H16S	SAPI25	1	1
	18.21	7.82	44.97
	89	C	C217	SAPI25	1	1
	17.69	8.55	43.08
	90	H	H17R	SAPI25	1	1
	18.78	8.42	42.91
	91	H	H17S	SAPI25	1	1
	17.54	9.61	43.32
	92	C	C218	SAPI25	1	1
	17.01	8.15	41.77
	93	H	H18R	SAPI25	1	1
	17.28	8.93	41.02
	94	H	H18S	SAPI25	1	1
	15.9	8.15	41.88
	95	C	C219	SAPI25	1	1
	17.53	6.8	41.24
	96	H	H19R	SAPI25	1	1
	17.12	6.63	40.22
	97	H	H19S	SAPI25	1	1
	17.16	5.98	41.91
	98	C	C220	SAPI25	1	1
	19.06	6.69	41.18
	99	H	H20R	SAPI25	1	1
	19.48	6.48	42.19
	100	H	H20S	SAPI25	1	1
	19.5	7.65	40.82
	101	H	H20T	SAPI25	1	1
	19.37	5.87	40.49
	102	C	C33	SAPI25	1	1
	24	9.05	55.69
	103	H	H3X	SAPI25	1	1
	24.81	9.01	56.44
	104	H	H3Y	SAPI25	1	1
	24.15	9.98	55.1
	105	C	C34	SAPI25	1	1
	24.22	7.87	54.73
	106	H	H4X	SAPI25	1	1
	24.27	6.94	55.31
	107	H	H4Y	SAPI25	1	1
	25.24	7.98	54.31
	108	C	C35	SAPI25	1	1
	23.3	7.78	53.5
	109	H	H5X	SAPI25	1	1
	22.29	7.39	53.75
	110	H	H5Y	SAPI25	1	1
	23.77	7.05	52.8
	111	C	C36	SAPI25	1	1
	23.06	9.12	52.77
	112	H	H6X	SAPI25	1	1
	24.04	9.59	52.55
	113	H	H6Y	SAPI25	1	1
	22.52	9.8	53.47
	114	C	C37	SAPI25	1	1
	22.23	8.92	51.48
	115	H	H7X	SAPI25	1	1
	21.23	8.55	51.75
	116	H	H7Y	SAPI25	1	1
	22.74	8.13	50.89
	117	C	C38	SAPI25	1	1
	22.04	10.13	50.53
	118	H	H8X	SAPI25	1	1
	23	10.68	50.44
	119	H	H8Y	SAPI25	1	1
	21.3	10.85	50.93
	120	C	C39	SAPI25	1	1
	21.6	9.67	49.12
	121	H	H9X	SAPI25	1	1
	20.56	9.27	49.12
	122	H	H9Y	SAPI25	1	1
	22.28	8.86	48.77
	123	C	C310	SAPI25	1	1
	21.68	10.81	48.11
	124	H	H10X	SAPI25	1	1
	22.7	11.24	48.15
	125	H	H10Y	SAPI25	1	1
	20.94	11.58	48.4
	126	C	C311	SAPI25	1	1
	21.42	10.37	46.66
	127	H	H11X	SAPI25	1	1
	20.72	9.5	46.62
	128	H	H11Y	SAPI25	1	1
	22.39	10.05	46.24
	129	C	C312	SAPI25	1	1
	20.91	11.52	45.79
	130	H	H12X	SAPI25	1	1
	21.62	12.37	45.93
	131	H	H12Y	SAPI25	1	1
	19.9	11.85	46.12
	132	C	C313	SAPI25	1	1
	20.84	11.15	44.3
	133	H	H13X	SAPI25	1	1
	20.02	10.41	44.14
	134	H	H13Y	SAPI25	1	1
	21.8	10.71	43.97
	135	C	C314	SAPI25	1	1
	20.55	12.37	43.45
	136	H	H14X	SAPI25	1	1
	21.51	12.84	43.15
	137	H	H14Y	SAPI25	1	1
	20.04	13.06	44.14
	138	C	C315	SAPI25	1	1
	19.52	12.19	42.32
	139	H	H15X	SAPI25	1	1
	19.73	11.29	41.72
	140	H	H15Y	SAPI25	1	1
	19.65	13.09	41.66
	141	C	C316	SAPI25	1	1
	18.07	12.07	42.87
	142	H	H16X	SAPI25	1	1
	18.06	12.95	43.49
	143	H	H16Y	SAPI25	1	1
	17.94	11.43	43.74
	144	C	C317	SAPI25	1	1
	16.85	11.91	41.89
	145	H	H17X	SAPI25	1	1
	16.83	10.95	41.38
	146	H	H17Y	SAPI25	1	1
	16.99	12.43	40.91
	147	C	C318	SAPI25	1	1
	15.46	12.23	42.55
	148	H	H18X	SAPI25	1	1
	15.29	11.55	43.4
	149	H	H18Y	SAPI25	1	1
	14.66	12.31	41.8
	150	H	H18Z	SAPI25	1	1
	15.26	13.2	43.04

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

_cell.entry_id	SAPI25
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

