# --------------------------------------------------------------------------
#
# 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 SAPI2D.gro
#
#---------------------------------------------------------------------------

data_SAPI2D

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

_entry.id	SAPI2D

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

_chemical.entry_id	SAPI2D
_chemical.name_common	'SAPI2D'

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

_chemical_formula.entry_id	SAPI2D
_chemical_formula.structural	'C47H89O19P3'

###############
## 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	SAPI2D	1	1
	9.77	76.4	63.44
	2	H	H2	SAPI2D	1	1
	9.14	76.62	62.56
	3	O	O2	SAPI2D	1	1
	10.27	77.69	63.83
	4	H	HO2	SAPI2D	1	1
	10.56	77.61	64.75
	5	C	C13	SAPI2D	1	1
	9.15	75.5	64.68
	6	H	H3	SAPI2D	1	1
	8.86	74.74	63.9
	7	O	O3	SAPI2D	1	1
	8.2	74.83	65.55
	8	P	P3	SAPI2D	1	1
	8.59	73.23	66.35
	9	O	OP32	SAPI2D	1	1
	8.38	72.18	65.24
	10	O	OP33	SAPI2D	1	1
	7.7	73.15	67.57
	11	O	OP34	SAPI2D	1	1
	9.97	72.9	66.9
	12	C	C14	SAPI2D	1	1
	10.19	75.36	65.73
	13	H	H4	SAPI2D	1	1
	10.32	76.45	65.6
	14	O	O4	SAPI2D	1	1
	10.21	75.87	67.08
	15	P	P4	SAPI2D	1	1
	11.65	75.84	67.83
	16	O	OP42	SAPI2D	1	1
	11.43	77.32	68.22
	17	H	HP42	SAPI2D	1	1
	10.62	77.17	68.71
	18	O	OP43	SAPI2D	1	1
	12.9	75.86	66.97
	19	O	OP44	SAPI2D	1	1
	11.61	75.1	69.14
	20	C	C15	SAPI2D	1	1
	11.29	74.53	65.08
	21	H	H5	SAPI2D	1	1
	10.67	73.74	64.56
	22	O	O5	SAPI2D	1	1
	12.11	73.62	65.8
	23	H	HO5	SAPI2D	1	1
	12.63	74.17	66.39
	24	C	C16	SAPI2D	1	1
	11.94	75.22	63.99
	25	H	H6	SAPI2D	1	1
	12.35	76.1	64.53
	26	O	O6	SAPI2D	1	1
	12.96	74.37	63.46
	27	H	HO6	SAPI2D	1	1
	12.61	73.48	63.62
	28	C	C11	SAPI2D	1	1
	10.94	75.54	62.91
	29	H	H1	SAPI2D	1	1
	10.46	74.57	62.65
	30	P	P	SAPI2D	1	1
	11.67	75.18	60.36
	31	O	O13	SAPI2D	1	1
	10.31	75.4	59.85
	32	O	O14	SAPI2D	1	1
	12.04	73.77	60.57
	33	O	O12	SAPI2D	1	1
	11.7	76.03	61.79
	34	O	O11	SAPI2D	1	1
	12.78	75.97	59.54
	35	C	C1	SAPI2D	1	1
	12.7	77.31	59.1
	36	H	HA	SAPI2D	1	1
	12.04	77.94	59.75
	37	H	HB	SAPI2D	1	1
	13.73	77.7	59.16
	38	C	C2	SAPI2D	1	1
	12.24	77.47	57.6
	39	H	HS	SAPI2D	1	1
	11.13	77.35	57.62
	40	O	O21	SAPI2D	1	1
	12.92	76.51	56.75
	41	C	C21	SAPI2D	1	1
	12.11	75.66	56.12
	42	O	O22	SAPI2D	1	1
	10.92	75.58	56.28
	43	C	C22	SAPI2D	1	1
	12.86	74.88	55.04
	44	H	H2R	SAPI2D	1	1
	13.9	75.24	54.95
	45	H	H2S	SAPI2D	1	1
	12.85	73.81	55.32
	46	C	C3	SAPI2D	1	1
	12.56	78.92	57.11
	47	H	HX	SAPI2D	1	1
	13.55	79.2	57.54
	48	H	HY	SAPI2D	1	1
	11.81	79.63	57.54
	49	O	O31	SAPI2D	1	1
	12.7	79.06	55.68
	50	C	C31	SAPI2D	1	1
	11.55	79.19	55.01
	51	O	O32	SAPI2D	1	1
	10.46	79.28	55.51
	52	C	C32	SAPI2D	1	1
	11.88	79.37	53.53
	53	H	H2X	SAPI2D	1	1
	12.69	78.7	53.22
	54	H	H2Y	SAPI2D	1	1
	12.35	80.34	53.48
	55	C	C23	SAPI2D	1	1
	12.1	74.99	53.69
	56	H	H3R	SAPI2D	1	1
	12.14	76.04	53.35
	57	H	H3S	SAPI2D	1	1
	11.03	74.71	53.85
	58	C	C24	SAPI2D	1	1
	12.64	74	52.64
	59	H	H4R	SAPI2D	1	1
	12.01	73.96	51.72
	60	H	H4S	SAPI2D	1	1
	12.55	72.99	53.1
	61	C	C25	SAPI2D	1	1
	14.1	74.23	52.38
	62	H	H5R	SAPI2D	1	1
	14.72	73.6	53.02
	63	C	C26	SAPI2D	1	1
	14.74	75.17	51.64
	64	H	H6R	SAPI2D	1	1
	15.83	75.1	51.68
	65	C	C27	SAPI2D	1	1
	14.17	76.31	50.82
	66	H	H7R	SAPI2D	1	1
	14.99	76.95	50.44
	67	H	H7S	SAPI2D	1	1
	13.64	76.95	51.55
	68	C	C28	SAPI2D	1	1
	13.21	75.99	49.69
	69	H	H8R	SAPI2D	1	1
	12.32	75.43	49.99
	70	C	C29	SAPI2D	1	1
	13.22	76.38	48.39
	71	H	H9R	SAPI2D	1	1
	12.48	75.94	47.72
	72	C	C210	SAPI2D	1	1
	14.17	77.25	47.63
	73	H	H10R	SAPI2D	1	1
	14.29	76.85	46.6
	74	H	H10S	SAPI2D	1	1
	15.19	77.23	48.09
	75	C	C211	SAPI2D	1	1
	13.48	78.59	47.51
	76	H	H11R	SAPI2D	1	1
	13.29	79.15	48.45
	77	C	C212	SAPI2D	1	1
	13.41	79.37	46.42
	78	H	H12R	SAPI2D	1	1
	13.38	80.45	46.64
	79	C	C213	SAPI2D	1	1
	13.98	79.15	45.04
	80	H	H13R	SAPI2D	1	1
	13.8	78.21	44.52
	81	H	H13S	SAPI2D	1	1
	14.86	78.54	45.22
	82	C	C214	SAPI2D	1	1
	14.22	80.47	44.23
	83	H	H14R	SAPI2D	1	1
	15.07	81.15	44.47
	84	C	C215	SAPI2D	1	1
	13.88	80.69	43.02
	85	H	H15R	SAPI2D	1	1
	14.24	81.61	42.52
	86	C	C216	SAPI2D	1	1
	13.17	79.65	42.24
	87	H	H16R	SAPI2D	1	1
	12.8	78.81	42.85
	88	H	H16S	SAPI2D	1	1
	13.75	79.27	41.36
	89	C	C217	SAPI2D	1	1
	11.92	80.32	41.78
	90	H	H17R	SAPI2D	1	1
	12.52	81.08	41.19
	91	H	H17S	SAPI2D	1	1
	11.33	80.99	42.4
	92	C	C218	SAPI2D	1	1
	11.05	79.25	41.02
	93	H	H18R	SAPI2D	1	1
	11.76	78.66	40.39
	94	H	H18S	SAPI2D	1	1
	10.28	79.63	40.28
	95	C	C219	SAPI2D	1	1
	10.05	78.47	41.7
	96	H	H19R	SAPI2D	1	1
	10.71	78.07	42.47
	97	H	H19S	SAPI2D	1	1
	9.7	77.8	40.87
	98	C	C220	SAPI2D	1	1
	8.97	79.3	42.29
	99	H	H20R	SAPI2D	1	1
	9.39	80.08	42.97
	100	H	H20S	SAPI2D	1	1
	8.22	78.71	42.78
	101	H	H20T	SAPI2D	1	1
	8.3	79.69	41.51
	102	C	C33	SAPI2D	1	1
	10.66	79.37	52.59
	103	H	H3X	SAPI2D	1	1
	10.91	79.87	51.62
	104	H	H3Y	SAPI2D	1	1
	9.75	79.89	52.96
	105	C	C34	SAPI2D	1	1
	10.14	78.02	52.29
	106	H	H4X	SAPI2D	1	1
	9.58	77.64	53.19
	107	H	H4Y	SAPI2D	1	1
	10.96	77.3	52.06
	108	C	C35	SAPI2D	1	1
	9.35	78.31	51.04
	109	H	H5X	SAPI2D	1	1
	9.9	78.14	50.1
	110	H	H5Y	SAPI2D	1	1
	8.58	79.13	51.1
	111	C	C36	SAPI2D	1	1
	8.43	77.31	50.85
	112	H	H6X	SAPI2D	1	1
	7.84	77.54	51.82
	113	H	H6Y	SAPI2D	1	1
	9.02	76.33	50.83
	114	C	C37	SAPI2D	1	1
	7.44	77.44	49.73
	115	H	H7X	SAPI2D	1	1
	6.79	78.31	49.65
	116	H	H7Y	SAPI2D	1	1
	6.62	77.3	50.45
	117	C	C38	SAPI2D	1	1
	7.71	76.41	48.5
	118	H	H8X	SAPI2D	1	1
	8.8	76.59	48.49
	119	H	H8Y	SAPI2D	1	1
	7.09	76.81	47.68
	120	C	C39	SAPI2D	1	1
	7.89	74.79	48.39
	121	H	H9X	SAPI2D	1	1
	6.91	74.37	48.39
	122	H	H9Y	SAPI2D	1	1
	8.39	74.21	49.21
	123	C	C310	SAPI2D	1	1
	8.48	74.18	47.18
	124	H	H10X	SAPI2D	1	1
	8.27	73.07	47.2
	125	H	H10Y	SAPI2D	1	1
	9.56	74.35	47.27
	126	C	C311	SAPI2D	1	1
	7.87	74.9	46
	127	H	H11X	SAPI2D	1	1
	8.16	75.96	46
	128	H	H11Y	SAPI2D	1	1
	6.76	74.97	46.1
	129	C	C312	SAPI2D	1	1
	8.23	74.19	44.73
	130	H	H12X	SAPI2D	1	1
	7.79	73.17	44.71
	131	H	H12Y	SAPI2D	1	1
	9.34	74.09	44.68
	132	C	C313	SAPI2D	1	1
	7.75	74.98	43.54
	133	H	H13X	SAPI2D	1	1
	8.2	75.99	43.61
	134	H	H13Y	SAPI2D	1	1
	6.66	75.16	43.61
	135	C	C314	SAPI2D	1	1
	8.17	74.35	42.22
	136	H	H14X	SAPI2D	1	1
	7.57	73.46	41.93
	137	H	H14Y	SAPI2D	1	1
	9.23	74.03	42.31
	138	C	C315	SAPI2D	1	1
	8.11	75.37	41.09
	139	H	H15X	SAPI2D	1	1
	8.84	76.15	41.36
	140	H	H15Y	SAPI2D	1	1
	7.09	75.82	41.08
	141	C	C316	SAPI2D	1	1
	8.48	74.72	39.77
	142	H	H16X	SAPI2D	1	1
	8.04	73.72	39.63
	143	H	H16Y	SAPI2D	1	1
	9.6	74.65	39.68
	144	C	C317	SAPI2D	1	1
	8.02	75.5	38.58
	145	H	H17X	SAPI2D	1	1
	8.59	76.44	38.77
	146	H	H17Y	SAPI2D	1	1
	6.94	75.75	38.61
	147	C	C318	SAPI2D	1	1
	8.39	74.77	37.27
	148	H	H18X	SAPI2D	1	1
	8.6	75.37	36.38
	149	H	H18Y	SAPI2D	1	1
	7.66	74.01	36.96
	150	H	H18Z	SAPI2D	1	1
	9.36	74.35	37.35

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

_cell.entry_id	SAPI2D
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

