# --------------------------------------------------------------------------
#
# 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 SAPI2B.gro
#
#---------------------------------------------------------------------------

data_SAPI2B

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

_entry.id	SAPI2B

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

_chemical.entry_id	SAPI2B
_chemical.name_common	'SAPI2B'

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

_chemical_formula.entry_id	SAPI2B
_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	SAPI2B	1	1
	29.69	1.59	63.43
	2	H	H2	SAPI2B	1	1
	29.16	0.77	62.97
	3	O	O2	SAPI2B	1	1
	28.96	2.75	63.02
	4	H	HO2	SAPI2B	1	1
	29.57	3.48	63.1
	5	C	C13	SAPI2B	1	1
	29.7	1.44	64.97
	6	H	H3	SAPI2B	1	1
	30.44	0.63	65.13
	7	O	O3	SAPI2B	1	1
	28.34	1.34	65.45
	8	P	P3	SAPI2B	1	1
	28.04	0.39	66.79
	9	O	OP32	SAPI2B	1	1
	29.31	0.15	67.57
	10	O	OP33	SAPI2B	1	1
	26.88	0.82	67.67
	11	O	OP34	SAPI2B	1	1
	27.59	-0.77	66.01
	12	C	C14	SAPI2B	1	1
	30.35	2.58	65.64
	13	H	H4	SAPI2B	1	1
	29.54	3.3	65.48
	14	O	O4	SAPI2B	1	1
	30.54	2.53	67.06
	15	H	HO4	SAPI2B	1	1
	30.1	3.28	67.46
	16	C	C15	SAPI2B	1	1
	31.75	2.68	65.09
	17	H	H5	SAPI2B	1	1
	32.3	1.75	65.43
	18	O	O5	SAPI2B	1	1
	32.29	3.99	65.56
	19	P	P5	SAPI2B	1	1
	31.14	5.2	65.21
	20	O	OP52	SAPI2B	1	1
	30.6	6.64	64.99
	21	H	HP52	SAPI2B	1	1
	31.29	7.27	64.91
	22	O	OP53	SAPI2B	1	1
	32.17	5.83	64.27
	23	O	OP54	SAPI2B	1	1
	30.86	5.5	66.67
	24	C	C16	SAPI2B	1	1
	31.82	2.75	63.58
	25	H	H6	SAPI2B	1	1
	31.34	3.63	63.13
	26	O	O6	SAPI2B	1	1
	33.2	2.78	63.24
	27	H	HO6	SAPI2B	1	1
	33.61	2.98	64.09
	28	C	C11	SAPI2B	1	1
	31.12	1.59	62.92
	29	H	H1	SAPI2B	1	1
	31.61	0.61	63.18
	30	P	P	SAPI2B	1	1
	31.28	0.7	60.39
	31	O	O13	SAPI2B	1	1
	30.16	-0.22	60.46
	32	O	O14	SAPI2B	1	1
	32.63	0.14	60.42
	33	O	O12	SAPI2B	1	1
	31.1	1.85	61.51
	34	O	O11	SAPI2B	1	1
	31.18	1.48	59.06
	35	C	C1	SAPI2B	1	1
	32	2.63	58.93
	36	H	HA	SAPI2B	1	1
	31.83	3.36	59.75
	37	H	HB	SAPI2B	1	1
	33.09	2.36	58.91
	38	C	C2	SAPI2B	1	1
	31.63	3.36	57.64
	39	H	HS	SAPI2B	1	1
	30.59	3.75	57.74
	40	O	O21	SAPI2B	1	1
	31.77	2.41	56.56
	41	C	C21	SAPI2B	1	1
	30.71	2.16	55.82
	42	O	O22	SAPI2B	1	1
	29.66	2.76	55.81
	43	C	C22	SAPI2B	1	1
	31.09	0.96	54.94
	44	H	H2R	SAPI2B	1	1
	32.07	1.16	54.46
	45	H	H2S	SAPI2B	1	1
	31.19	0.09	55.63
	46	C	C3	SAPI2B	1	1
	32.6	4.54	57.47
	47	H	HX	SAPI2B	1	1
	33.64	4.2	57.61
	48	H	HY	SAPI2B	1	1
	32.4	5.32	58.24
	49	O	O31	SAPI2B	1	1
	32.41	5.12	56.2
	50	C	C31	SAPI2B	1	1
	33.13	4.61	55.23
	51	O	O32	SAPI2B	1	1
	33.98	3.75	55.28
	52	C	C32	SAPI2B	1	1
	32.9	5.4	54.02
	53	H	H2X	SAPI2B	1	1
	33.83	5.96	53.75
	54	H	H2Y	SAPI2B	1	1
	32.12	6.09	54.34
	55	C	C23	SAPI2B	1	1
	30.02	0.59	53.88
	56	H	H3R	SAPI2B	1	1
	29.02	0.62	54.36
	57	H	H3S	SAPI2B	1	1
	30.22	-0.46	53.56
	58	C	C24	SAPI2B	1	1
	30.09	1.48	52.63
	59	H	H4R	SAPI2B	1	1
	30.96	1.13	52.02
	60	H	H4S	SAPI2B	1	1
	30.33	2.52	52.96
	61	C	C25	SAPI2B	1	1
	28.8	1.49	51.86
	62	H	H5R	SAPI2B	1	1
	27.92	1.8	52.46
	63	C	C26	SAPI2B	1	1
	28.63	1.16	50.57
	64	H	H6R	SAPI2B	1	1
	27.62	1.22	50.15
	65	C	C27	SAPI2B	1	1
	29.75	0.7	49.64
	66	H	H7R	SAPI2B	1	1
	30.21	-0.21	50.08
	67	H	H7S	SAPI2B	1	1
	30.56	1.46	49.64
	68	C	C28	SAPI2B	1	1
	29.34	0.38	48.22
	69	H	H8R	SAPI2B	1	1
	28.68	-0.5	48.15
	70	C	C29	SAPI2B	1	1
	29.75	0.94	47.05
	71	H	H9R	SAPI2B	1	1
	29.31	0.57	46.12
	72	C	C210	SAPI2B	1	1
	30.76	2.06	46.84
	73	H	H10R	SAPI2B	1	1
	31.76	1.67	47.12
	74	H	H10S	SAPI2B	1	1
	30.55	2.86	47.57
	75	C	C211	SAPI2B	1	1
	30.92	2.69	45.46
	76	H	H11R	SAPI2B	1	1
	30.75	3.78	45.46
	77	C	C212	SAPI2B	1	1
	31.15	2.07	44.28
	78	H	H12R	SAPI2B	1	1
	31.27	2.67	43.36
	79	C	C213	SAPI2B	1	1
	31.3	0.57	44.12
	80	H	H13R	SAPI2B	1	1
	30.26	0.18	44.18
	81	H	H13S	SAPI2B	1	1
	31.82	0.16	45.01
	82	C	C214	SAPI2B	1	1
	32	0.02	42.9
	83	H	H14R	SAPI2B	1	1
	33.08	0.23	42.89
	84	C	C215	SAPI2B	1	1
	31.53	-0.76	41.9
	85	H	H15R	SAPI2B	1	1
	32.22	-1.07	41.12
	86	C	C216	SAPI2B	1	1
	30.16	-1.33	41.68
	87	H	H16R	SAPI2B	1	1
	29.52	-0.96	42.48
	88	H	H16S	SAPI2B	1	1
	30.22	-2.45	41.76
	89	C	C217	SAPI2B	1	1
	29.45	-1.04	40.33
	90	H	H17R	SAPI2B	1	1
	28.51	-1.57	40.12
	91	H	H17S	SAPI2B	1	1
	30.11	-1.61	39.69
	92	C	C218	SAPI2B	1	1
	29.14	0.44	40.02
	93	H	H18R	SAPI2B	1	1
	30.06	1.02	40.18
	94	H	H18S	SAPI2B	1	1
	28.47	0.82	40.8
	95	C	C219	SAPI2B	1	1
	28.55	0.75	38.61
	96	H	H19R	SAPI2B	1	1
	27.99	-0.1	38.19
	97	H	H19S	SAPI2B	1	1
	29.33	0.93	37.86
	98	C	C220	SAPI2B	1	1
	27.76	2.04	38.52
	99	H	H20R	SAPI2B	1	1
	28.38	2.91	38.83
	100	H	H20S	SAPI2B	1	1
	26.84	1.97	39.11
	101	H	H20T	SAPI2B	1	1
	27.45	2.23	37.48
	102	C	C33	SAPI2B	1	1
	32.23	4.69	52.85
	103	H	H3X	SAPI2B	1	1
	31.16	4.48	53.12
	104	H	H3Y	SAPI2B	1	1
	32.81	3.81	52.59
	105	C	C34	SAPI2B	1	1
	32.17	5.46	51.55
	106	H	H4X	SAPI2B	1	1
	33.02	6.13	51.28
	107	H	H4Y	SAPI2B	1	1
	31.32	6.02	51.92
	108	C	C35	SAPI2B	1	1
	31.68	4.68	50.36
	109	H	H5X	SAPI2B	1	1
	30.74	4.15	50.64
	110	H	H5Y	SAPI2B	1	1
	32.51	3.96	50.29
	111	C	C36	SAPI2B	1	1
	31.52	5.39	49
	112	H	H6X	SAPI2B	1	1
	30.69	6.13	48.96
	113	H	H6Y	SAPI2B	1	1
	31.16	4.64	48.29
	114	C	C37	SAPI2B	1	1
	32.78	6.07	48.45
	115	H	H7X	SAPI2B	1	1
	33.05	6.95	49.08
	116	H	H7Y	SAPI2B	1	1
	32.54	6.47	47.44
	117	C	C38	SAPI2B	1	1
	34	5.15	48.32
	118	H	H8X	SAPI2B	1	1
	34.39	4.9	49.33
	119	H	H8Y	SAPI2B	1	1
	34.8	5.71	47.78
	120	C	C39	SAPI2B	1	1
	33.75	3.81	47.62
	121	H	H9X	SAPI2B	1	1
	33.23	3.93	46.65
	122	H	H9Y	SAPI2B	1	1
	33.08	3.22	48.29
	123	C	C310	SAPI2B	1	1
	35.07	3.03	47.44
	124	H	H10X	SAPI2B	1	1
	34.88	1.94	47.38
	125	H	H10Y	SAPI2B	1	1
	35.7	3.23	48.34
	126	C	C311	SAPI2B	1	1
	35.86	3.44	46.2
	127	H	H11X	SAPI2B	1	1
	36.93	3.15	46.26
	128	H	H11Y	SAPI2B	1	1
	35.83	4.54	46.08
	129	C	C312	SAPI2B	1	1
	35.28	2.8	44.97
	130	H	H12X	SAPI2B	1	1
	34.2	3.07	44.86
	131	H	H12Y	SAPI2B	1	1
	35.35	1.69	44.91
	132	C	C313	SAPI2B	1	1
	35.96	3.35	43.78
	133	H	H13X	SAPI2B	1	1
	36.99	2.96	43.65
	134	H	H13Y	SAPI2B	1	1
	36.05	4.47	43.87
	135	C	C314	SAPI2B	1	1
	34.96	2.98	42.72
	136	H	H14X	SAPI2B	1	1
	34.96	4.05	42.4
	137	H	H14Y	SAPI2B	1	1
	33.92	3.2	42.6
	138	C	C315	SAPI2B	1	1
	35.23	1.71	41.82
	139	H	H15X	SAPI2B	1	1
	35.18	0.78	42.38
	140	H	H15Y	SAPI2B	1	1
	36.29	1.56	41.7
	141	C	C316	SAPI2B	1	1
	34.41	1.59	40.44
	142	H	H16X	SAPI2B	1	1
	33.36	1.68	40.69
	143	H	H16Y	SAPI2B	1	1
	34.73	0.6	40.07
	144	C	C317	SAPI2B	1	1
	34.33	2.71	39.31
	145	H	H17X	SAPI2B	1	1
	35.22	2.79	39.09
	146	H	H17Y	SAPI2B	1	1
	34.65	3.75	39.27
	147	C	C318	SAPI2B	1	1
	33.91	2.87	38.01
	148	H	H18X	SAPI2B	1	1
	33.56	1.96	37.5
	149	H	H18Y	SAPI2B	1	1
	34.12	3.71	37.33
	150	H	H18Z	SAPI2B	1	1
	33.23	3.43	38.53

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

_cell.entry_id	SAPI2B
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

