893	930	952	0:SP2_SP2_SP3	O	C	S	3:4:	3:2:1:	4:2:1:1:	C-3:S-4:	C[6]-3:O-2:H-1:	C-4:O-2:O-1:O-1:	O(CC[6]H)(SCOO)	C(C[6]C[6]2)(OS)(H)	S(CF3)(OC)(O)2	O(CC[6]H)(SCOO)	C(C[6]C[6]2)(OS)(H)	S(CF3)(OC)(O)2	120.3720	0.000	1	120.3720	0.000	1	120.3720	0.000	1	120.3720	0.000	1	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	3:4:	3:3:2:	3:2:1:1:	C-3:S-4:	C[6a]-3:C-3:O-2:	C-3:O-2:O-1:O-1:	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CHI)(OS)	S(CFF)(OC)(O)2	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CHI)(OS)	S(CFF)(OC)(O)2	120.5860	0.000	1	120.5860	0.000	1	120.5860	0.000	1	120.5860	0.000	1	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	3:4:	3:3:2:	4:2:1:1:	C-3:S-4:	C[5]-3:C[6a]-3:O-2:	C-4:O-2:O-1:O-1:	O(CC[6a]C[5])(SCOO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	S(CF3)(OC)(O)2	O(CC[6a]C[5])(SCOO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	S(CF3)(OC)(O)2	120.7030	0.000	1	120.7030	0.000	1	120.7030	0.000	1	121.0632	0.782	6	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	3:4:	3:3:2:	4:2:1:1:	C-3:S-4:	C[6a]-3:C-3:O-2:	C-4:O-2:O-1:O-1:	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CCH)(OS)	S(CF3)(OC)(O)2	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CCH)(OS)	S(CF3)(OC)(O)2	121.6503	0.923	3	121.6503	0.852	3	121.1352	0.939	5	121.0632	0.782	6	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	3:4:	3:3:2:	4:2:1:1:	C-3:S-4:	C[6a]-3:C-3:O-2:	C-4:O-2:O-1:O-1:	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CC[6a]H)(OS)	S(CH3)(OC)(O)2	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CC[6a]H)(OS)	S(CH3)(OC)(O)2	120.5370	0.000	1	120.5370	0.000	1	121.1352	0.939	5	121.0632	0.782	6	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	3:4:	3:3:2:	4:2:1:1:	C-3:S-4:	C[6a]-3:C-3:O-2:	C-4:O-2:O-1:O-1:	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CHI)(OS)	S(CF3)(OC)(O)2	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CHI)(OS)	S(CF3)(OC)(O)2	120.1880	0.000	1	120.1880	0.000	1	121.1352	0.939	5	121.0632	0.782	6	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	3:4:	3:4:2:	4:2:1:1:	C-3:S-4:	C[5]-3:C-4:O-2:	C-4:O-2:O-1:O-1:	O(CC[5]C)(SCOO)	C(C[5]C[5]2)(CH3)(OS)	S(CF3)(OC)(O)2	O(CC[5]C)(SCOO)	C(C[5]C[5]2)(CH3)(OS)	S(CF3)(OC)(O)2	120.6600	0.000	1	120.6600	0.000	1	120.6600	0.000	1	120.6600	0.000	1	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	2:1:1:	4:2:1:1:	S-4:C-3:	O-2:Cl-1:O-1:	C-4:O-2:O-1:O-1:	O(SCOO)(CClO)	C(OS)(Cl)(O)	S(CF3)(OC)(O)2	O(SCOO)(CClO)	C(OS)(Cl)(O)	S(CF3)(OC)(O)2	119.5385	3.099	2	119.5385	9.605	2	119.5385	9.605	2	118.9690	5.776	3	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	2:1:1:	4:2:1:1:	S-4:C-3:	O-2:F-1:O-1:	C-4:O-2:O-1:O-1:	O(SCOO)(CFO)	C(OS)(F)(O)	S(CF3)(OC)(O)2	O(SCOO)(CFO)	C(OS)(F)(O)	S(CF3)(OC)(O)2	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	118.9690	5.776	3	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:2:1:	3:2:1:1:	S-4:C-3:	C-3:O-2:H-1:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CCH)	C(CC[6a]F)(OS)(H)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CCH)	C(CC[6a]F)(OS)(H)	S(C[6a]C[6a]2)(OC)(O)2	118.4920	0.000	1	118.4920	0.000	1	118.4920	0.000	1	118.9553	1.335	4	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:2:1:	3:2:1:1:	S-4:C-3:	C-3:O-2:N-1:	C[6]-3:O-2:O-1:O-1:	O(SC[6]OO)(CCN)	C(CHH)(OS)(N)	S(C[6]C[6]2)(OC)(O)2	O(SC[6]OO)(CCN)	C(CHH)(OS)(N)	S(C[6]C[6]2)(OC)(O)2	119.8970	0.000	2	119.8970	0.000	2	119.8970	0.000	2	118.9553	1.335	4	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:2:1:	3:2:1:1:	S-4:C-3:	C[5]-3:O-2:H-1:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CC[5]H)	C(C[5]C[5,6a]O[5])(OS)(H)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CC[5]H)	C(C[5]C[5,6a]O[5])(OS)(H)	S(C[6a]C[6a]2)(OC)(O)2	117.5350	0.000	1	117.5350	0.000	1	117.5350	0.000	1	118.9553	1.335	4	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:2:1:	4:2:1:1:	S-4:C-3:	C-3:O-2:H-1:	C-4:O-2:O-1:O-1:	O(SCOO)(CCH)	C(CHI)(OS)(H)	S(CF3)(OC)(O)2	O(SCOO)(CCH)	C(CHI)(OS)(H)	S(CF3)(OC)(O)2	121.0520	0.000	1	121.0520	0.000	1	121.0520	0.000	1	121.0520	0.000	1	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CCC)	C(CCC)(CHH)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CCC)	C(CCC)(CHH)(OS)	S(C[6a]C[6a]2)(OC)(O)2	119.2190	0.000	1	119.2190	0.000	1	119.9788	2.702	5	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CCC)	C(CCH)(CCO)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CCC)	C(CCH)(CCO)(OS)	S(C[6a]C[6a]2)(OC)(O)2	120.3735	1.484	2	120.3735	2.203	2	119.9788	2.702	5	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CCC)	C(CCH)2(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CCC)	C(CCH)2(OS)	S(C[6a]C[6a]2)(OC)(O)2	121.9280	0.000	1	121.9280	0.000	1	119.9788	2.702	5	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CCC)	C(CC[5a]H)(COO)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CCC)	C(CC[5a]H)(COO)(OS)	S(C[6a]C[6a]2)(OC)(O)2	118.0000	0.000	1	118.0000	0.000	1	119.9788	2.702	5	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CCF)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CCF)(OS)	S(C[6a]C[6a]2)(OC)(O)2	118.6610	0.000	1	118.6610	0.000	1	119.4697	1.050	29	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OS)	S(C[6a]C[6a]2)(OC)(O)2	119.2975	1.022	23	119.2975	1.045	23	119.4697	1.050	29	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]H)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]H)(OS)	S(C[6a]C[6a]2)(OC)(O)2	120.6700	0.000	3	120.6700	0.000	3	119.4697	1.050	29	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CFH)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CFH)(OS)	S(C[6a]C[6a]2)(OC)(O)2	120.2380	0.000	1	120.2380	0.000	1	119.4697	1.050	29	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:3:2:	3:2:1:1:	S-4:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OS)	S(C[6a]C[6a]2)(OC)(O)2	119.8700	0.000	1	119.8700	0.000	1	119.4697	1.050	29	119.5446	1.252	34	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	3:4:2:	4:2:1:1:	S-4:C-3:	C-3:C-4:O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(CCC)	C(CC[6a]H)(CF3)(OS)	S(CF3)(OC)(O)2	O(SCOO)(CCC)	C(CC[6a]H)(CF3)(OS)	S(CF3)(OC)(O)2	121.4370	0.000	1	121.4370	0.000	1	121.4370	0.000	1	121.4370	0.000	1	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	4:3:2:	3:2:1:1:	S-4:C-3:	C-4:C-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(CCC)	C(CCFF)(CHH)(OS)	S(C[6a]C[6a]2)(OC)(O)2	O(SC[6a]OO)(CCC)	C(CCFF)(CHH)(OS)	S(C[6a]C[6a]2)(OC)(O)2	120.6540	0.000	1	120.6540	0.000	1	120.6540	0.000	1	120.6540	0.000	1	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	4:3:2:	4:2:1:1:	S-4:C-3:	C-4:C-3:O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(CCC)	C(CBrHH)(CHI)(OS)	S(CF3)(OC)(O)2	O(SCOO)(CCC)	C(CBrHH)(CHI)(OS)	S(CF3)(OC)(O)2	122.9840	0.000	1	122.9840	0.000	1	122.6697	1.262	4	122.6697	1.262	4	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	4:3:2:	4:2:1:1:	S-4:C-3:	C-4:C-3:O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(CCC)	C(CCHH)(CHI)(OS)	S(CF3)(OC)(O)2	O(SCOO)(CCC)	C(CCHH)(CHI)(OS)	S(CF3)(OC)(O)2	123.2625	0.858	2	123.2625	0.736	2	122.6697	1.262	4	122.6697	1.262	4	119.9836	2.124	57	119.9836	2.124	57
893	930	952	0:SP2_SP2_SP3	O	C	S	4:3:	4:3:2:	4:2:1:1:	S-4:C-3:	C-4:C-3:O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(CCC)	C(CH3)(CCH)(OS)	S(CF3)(OC)(O)2	O(SCOO)(CCC)	C(CH3)(CCH)(OS)	S(CF3)(OC)(O)2	121.1700	0.000	1	121.1700	0.000	1	122.6697	1.262	4	122.6697	1.262	4	119.9836	2.124	57	119.9836	2.124	57
893	930	953	0:SP2_SP-NON_SP2	O	C	I	2:3:	4:2:1:	3:2:	I-2:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:	O(IC[6a])(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6a]2)(OC)	O(IC[6a])(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6a]2)(OC)	108.1450	0.000	1	108.1450	0.000	1	108.1450	0.000	1	116.1867	48.765	3	116.1867	48.765	3	116.1867	48.765	3
893	930	953	0:SP2_SP-NON_SP2	O	C	I	2:3:	4:2:1:	3:2:	I-2:C-3:	C-4:O-2:O-1:	N[5]-3:O-2:	O(IN[5])(CCO)	C(CH3)(OI)(O)	I(N[5]C[5]2)(OC)	O(IN[5])(CCO)	C(CH3)(OI)(O)	I(N[5]C[5]2)(OC)	120.2075	0.726	2	120.2075	0.527	2	120.2075	0.527	2	116.1867	48.765	3	116.1867	48.765	3	116.1867	48.765	3
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	3:2:1:	3:2:1:	C-3:N-3:	C[6a]-3:O-2:O-1:	C-3:O-2:H-1:	O(CC[6a]O)(NCH)	C(C[6a]C[6a]2)(ON)(O)	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	C(C[6a]C[6a]2)(ON)(O)	N(COO)(OC)(H)	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	3:2:1:	3:2:2:	C-3:N-3:	C[6a]-3:O-2:O-1:	C-3:O-2:O-2:	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(ON)(O)	N(CC[6a]O)(OC)2	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(ON)(O)	N(CC[6a]O)(OC)2	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	3:2:1:	3:3:2:	C-3:N-3:	N-3:O-2:O-1:	C-3:C-3:O-2:	O(CNO)(NCC)	C(NCH)(ON)(O)	N(CCO)(CNO)(OC)	O(CNO)(NCC)	C(NCH)(ON)(O)	N(CCO)(CNO)(OC)	111.6655	0.268	2	111.6655	0.072	2	111.6655	0.072	2	111.6655	0.072	2	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	3:2:1:	4:4:2:	C-3:N-3:	C[6a]-3:O-2:O-1:	C-4:C-4:O-2:	O(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(ON)(O)	N(CC[6a]CH)(CH3)(OC)	O(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(ON)(O)	N(CC[6a]CH)(CH3)(OC)	113.9050	0.000	1	113.9050	0.000	1	113.9050	0.000	1	113.9050	0.000	1	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	3:2:1:	C-3:N-3:	C[3x6]-4:O-2:O-1:	C-3:O-2:H-1:	O(CC[3x6]O)(NCH)	C(C[3x6]C[6,6]3)(ON)(O)	N(CCO)(OC)(H)	O(CC[3x6]O)(NCH)	C(C[3x6]C[6,6]3)(ON)(O)	N(CCO)(OC)(H)	113.3940	0.000	1	113.3940	0.000	1	113.3940	0.000	1	113.0240	0.150	3	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	3:2:1:	N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:H-1:	O(NC[6a]H)(CCO)	C(CH3)(ON)(O)	N(C[6a]C[6a]N[6a])(OC)(H)	O(NC[6a]H)(CCO)	C(CH3)(ON)(O)	N(C[6a]C[6a]N[6a])(OC)(H)	112.8390	0.307	2	112.8390	0.094	2	112.8390	0.094	2	113.0240	0.150	3	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	3:3:2:	N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(CCO)	C(CCHH)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(CCHH)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	113.3260	1.185	2	113.3260	1.404	2	112.6424	0.824	5	112.6424	0.824	5	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	3:3:2:	N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(CCO)	C(CC[6a]HH)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(CC[6a]HH)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	111.9575	0.134	2	111.9575	0.018	2	112.6424	0.824	5	112.6424	0.824	5	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	3:3:2:	N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(CCO)	C(CH3)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(CH3)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	112.6450	0.000	1	112.6450	0.000	1	112.6424	0.824	5	112.6424	0.824	5	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	4:3:2:	C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:O-2:	O(CCO)(NCC)	C(CCHN)(ON)(O)	N(CH3)(CNO)(OC)	O(CCO)(NCC)	C(CCHN)(ON)(O)	N(CH3)(CNO)(OC)	113.4040	0.000	1	113.4040	0.000	1	112.8715	0.567	2	112.8715	0.567	2	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	4:3:2:	C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:O-2:	O(CCO)(NCC)	C(CC[6a]HH)(ON)(O)	N(CH3)(CCO)(OC)	O(CCO)(NCC)	C(CC[6a]HH)(ON)(O)	N(CH3)(CCO)(OC)	112.3390	0.000	1	112.3390	0.000	1	112.8715	0.567	2	112.8715	0.567	2	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:2:1:	4:4:2:	C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:O-2:	O(CCO)(NCC)	C(CH3)(ON)(O)	N(CC[6a]HH)(CCCH)(OC)	O(CCO)(NCC)	C(CH3)(ON)(O)	N(CC[6a]HH)(CCCH)(OC)	111.6800	0.000	1	111.6800	0.000	1	111.6800	0.000	1	111.6800	0.000	1	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:3:2:	4:2:1:	C-3:N-3:	C-4:N-3:O-2:	C-4:O-2:H-1:	O(CCN)(NCH)	C(CCHH)(NPtH)(ON)	N(CC3)(OC)(H)	O(CCN)(NCH)	C(CCHH)(NPtH)(ON)	N(CC3)(OC)(H)	113.5360	0.000	1	113.5360	0.000	1	113.5360	0.000	1	113.5360	0.000	1	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:3:2:	4:4:2:	C-3:N-3:	C-4:N-3:O-2:	C-4:C-4:O-2:	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CCHH)2(OC)	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CCHH)2(OC)	113.5790	0.000	1	113.5790	0.000	1	112.1228	1.635	5	112.1228	1.635	5	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:3:2:	4:4:2:	C-3:N-3:	C-4:N-3:O-2:	C-4:C-4:O-2:	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CC[6a]HH)2(OC)	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CC[6a]HH)2(OC)	112.7100	0.106	2	112.7100	0.011	2	112.1228	1.635	5	112.1228	1.635	5	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP2	O	C	N	3:3:	4:3:2:	4:4:2:	C-3:N-3:	C-4:N-3:O-2:	C-4:C-4:O-2:	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CH3)2(OC)	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CH3)2(OC)	110.8075	0.510	2	110.8075	0.260	2	112.1228	1.635	5	112.1228	1.635	5	112.5580	0.849	22	112.5580	0.849	22
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	2:2:1:	4:3:2:	C-3:N-3:	O-2:O-2:O-1:	C-4:C-3:O-2:	O(COO)(NCC)	C(OC[6a])(ON)(O)	N(CB[5,5]HH)(COO)(OC)	O(COO)(NCC)	C(OC[6a])(ON)(O)	N(CB[5,5]HH)(COO)(OC)	112.6740	0.000	1	112.6740	0.000	1	112.6740	0.000	1	112.6740	0.000	1	112.9956	0.221	8	112.9956	0.221	8
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	3:2:1:	3:2:1:	C-3:N-3:	C[6a]-3:O-2:O-1:	C-3:O-2:H-1:	O(CC[6a]O)(NCH)	C(C[6a]C[6a]2)(ON)(O)	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	C(C[6a]C[6a]2)(ON)(O)	N(COO)(OC)(H)	112.8350	0.000	1	112.8350	0.000	1	112.8350	0.000	1	112.8350	0.000	1	112.9956	0.221	8	112.9956	0.221	8
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	3:2:1:	3:2:2:	C-3:N-3:	C[6a]-3:O-2:O-1:	C-3:O-2:O-2:	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(ON)(O)	N(CC[6a]O)(OC)2	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(ON)(O)	N(CC[6a]O)(OC)2	112.7810	0.000	1	112.7810	0.000	1	112.7810	0.000	1	112.7810	0.000	1	112.9956	0.221	8	112.9956	0.221	8
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	4:2:1:	3:3:2:	N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(CCO)	C(CC[6a]HH)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(CC[6a]HH)(ON)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	112.4720	0.000	1	112.4720	0.000	1	112.4720	0.000	1	112.4720	0.000	1	112.9956	0.221	8	112.9956	0.221	8
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	4:2:1:	4:4:2:	C-3:N-3:	C[5,5,6]-4:O-2:O-1:	C-4:C-4:O-2:	O(CC[5,5,6]O)(NCC)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(ON)(O)	N(CC[6a]CH)(CC[6a]HH)(OC)	O(CC[5,5,6]O)(NCC)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(ON)(O)	N(CC[6a]CH)(CC[6a]HH)(OC)	113.3240	0.000	1	113.3240	0.000	1	113.3240	0.000	1	113.3240	0.000	1	112.9956	0.221	8	112.9956	0.221	8
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	4:3:2:	4:2:1:	C-3:N-3:	C-4:N-3:O-2:	C-4:O-2:H-1:	O(CCN)(NCH)	C(CCHH)(NPtH)(ON)	N(CC3)(OC)(H)	O(CCN)(NCH)	C(CCHH)(NPtH)(ON)	N(CC3)(OC)(H)	113.1170	0.000	1	113.1170	0.000	1	113.1170	0.000	1	113.1170	0.000	1	112.9956	0.221	8	112.9956	0.221	8
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	4:3:2:	4:4:2:	C-3:N-3:	C-4:N-3:O-2:	C-4:C-4:O-2:	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CCHH)2(OC)	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CCHH)2(OC)	112.8000	0.000	1	112.8000	0.000	1	113.3810	0.675	2	113.3810	0.675	2	112.9956	0.221	8	112.9956	0.221	8
893	930	956	0:SP2_SP2_SP3	O	C	N	3:3:	4:3:2:	4:4:2:	C-3:N-3:	C-4:N-3:O-2:	C-4:C-4:O-2:	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CC[6a]HH)2(OC)	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	N(CC[6a]HH)2(OC)	113.9620	0.000	1	113.9620	0.000	1	113.3810	0.675	2	113.3810	0.675	2	112.9956	0.221	8	112.9956	0.221	8
893	930	971	0:SP2_SP-NON_SP2	O	C	I	3:3:	4:2:1:	3:2:2:	I-3:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(CCO)	C(CClHH)(OI)(O)	I(C[6a]C[6a]2)(OC)(OI)	O(IC[6a]O)(CCO)	C(CClHH)(OI)(O)	I(C[6a]C[6a]2)(OC)(OI)	111.8762	3.544	4	111.8762	12.563	4	111.4669	5.823	25	111.4669	5.823	25	111.5213	5.667	26	111.5213	5.667	26
893	930	971	0:SP2_SP-NON_SP2	O	C	I	3:3:	4:2:1:	3:2:2:	I-3:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(CCO)	C(CF3)(OI)(O)	I(C[6a]C[6a]2)(OC)2	O(IC[6a]O)(CCO)	C(CF3)(OI)(O)	I(C[6a]C[6a]2)(OC)2	113.6213	1.504	6	113.6213	2.263	6	111.4669	5.823	25	111.4669	5.823	25	111.5213	5.667	26	111.5213	5.667	26
893	930	971	0:SP2_SP-NON_SP2	O	C	I	3:3:	4:2:1:	3:2:2:	I-3:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6,6a]C[6a])(OC)2	O(IC[6a]O)(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6,6a]C[6a])(OC)2	110.0051	1.421	8	110.0051	2.019	8	111.4669	5.823	25	111.4669	5.823	25	111.5213	5.667	26	111.5213	5.667	26
893	930	971	0:SP2_SP-NON_SP2	O	C	I	3:3:	4:2:1:	3:2:2:	I-3:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6a]2)(OC)(OI)	O(IC[6a]O)(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6a]2)(OC)(OI)	110.4220	3.520	2	110.4220	12.390	2	111.4669	5.823	25	111.4669	5.823	25	111.5213	5.667	26	111.5213	5.667	26
893	930	971	0:SP2_SP-NON_SP2	O	C	I	3:3:	4:2:1:	3:2:2:	I-3:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6a]2)(OC)2	O(IC[6a]O)(CCO)	C(CH3)(OI)(O)	I(C[6a]C[6a]2)(OC)2	108.4250	0.000	1	108.4250	0.000	1	111.4669	5.823	25	111.4669	5.823	25	111.5213	5.667	26	111.5213	5.667	26
893	930	971	0:SP2_SP-NON_SP2	O	C	I	3:3:	4:2:1:	3:2:2:	I-3:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(CCO)	C(CHHI)(OI)(O)	I(C[6a]C[6a]2)(OC)(OI)	O(IC[6a]O)(CCO)	C(CHHI)(OI)(O)	I(C[6a]C[6a]2)(OC)(OI)	112.0323	1.402	4	112.0323	1.964	4	111.4669	5.823	25	111.4669	5.823	25	111.5213	5.667	26	111.5213	5.667	26
893	930	971	0:SP2_SP-NON_SP2	O	C	I	3:3:	4:2:2:	3:2:2:	I-3:C-3:	C-4:O-2:O-2:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(CCO)	C(CH3)(OB)(OI)	I(C[6a]C[6a]2)(OC)2	O(IC[6a]O)(CCO)	C(CH3)(OB)(OI)	I(C[6a]C[6a]2)(OC)2	112.8830	0.000	1	112.8830	0.000	1	112.8830	0.000	1	112.8830	0.000	1	111.5213	5.667	26	111.5213	5.667	26
893	930	983	0:SP2_SP1_SP2	O	C	C	2:3:	2:2:1:	3:2:	C-2:C-3:	N-2:O-2:O-1:	C[6]-3:O-2:	O(CC[6])(CNO)	C(NC[6])(OC)(O)	C(C[6]C[6]2)(OC)	O(CC[6])(CNO)	C(NC[6])(OC)(O)	C(C[6]C[6]2)(OC)	114.5400	0.000	1	114.5400	0.000	1	114.5400	0.000	1	114.5400	0.000	1	115.2092	2.961	6	115.2092	2.961	6
893	930	983	0:SP2_SP1_SP2	O	C	C	2:3:	3:2:1:	3:2:	C-2:C-3:	N-3:O-2:O-1:	C[6a]-3:O-2:	O(CC[6a])(CNO)	C(NC[5]H)(OC)(O)	C(C[6a]C[6a]2)(OC)	O(CC[6a])(CNO)	C(NC[5]H)(OC)(O)	C(C[6a]C[6a]2)(OC)	116.9125	1.152	2	116.9125	1.327	2	116.9125	1.327	2	116.9125	1.327	2	115.2092	2.961	6	115.2092	2.961	6
893	930	983	0:SP2_SP1_SP2	O	C	C	2:3:	4:2:1:	3:2:	C-2:C-3:	C-4:O-2:O-1:	C[6a]-3:O-2:	O(CC[6a])(CCO)	C(CCHO)(OC)(O)	C(C[6a]C[6a]2)(OC)	O(CC[6a])(CCO)	C(CCHO)(OC)(O)	C(C[6a]C[6a]2)(OC)	114.9180	0.000	1	114.9180	0.000	1	114.9180	0.000	1	114.9180	0.000	1	115.2092	2.961	6	115.2092	2.961	6
893	930	983	0:SP2_SP1_SP2	O	C	C	3:2:	3:2:1:	4:2:	C-3:C-2:	C[5]-3:O-2:O-1:	C-4:O-2:	O(CC[5]O)(CC)	C(C[5]N[5]2)(OC)(O)	C(CH3)(OC)	O(CC[5]O)(CC)	C(C[5]N[5]2)(OC)(O)	C(CH3)(OC)	112.5450	0.000	1	112.5450	0.000	1	112.5450	0.000	1	113.9860	4.153	2	115.2092	2.961	6	115.2092	2.961	6
893	930	983	0:SP2_SP1_SP2	O	C	C	3:2:	3:2:1:	4:2:	C-3:C-2:	C[5a]-3:O-2:O-1:	C-4:O-2:	O(CC[5a]O)(CC)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C(CH3)(OC)	O(CC[5a]O)(CC)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C(CH3)(OC)	115.4270	0.000	1	115.4270	0.000	1	115.4270	0.000	1	113.9860	4.153	2	115.2092	2.961	6	115.2092	2.961	6
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	3:4:	3:2:1:	3:2:2:2:	C-3:Ga-4:	C[6a]-3:O-2:O-1:	O-3:O-2:O-2:O-2:	O(CC[6a]O)(GaO3)	C(C[6a]C[6a]N[6a])(OGa)(O)	Ga(OHH)(OC)3	O(CC[6a]O)(GaO3)	C(C[6a]C[6a]N[6a])(OGa)(O)	Ga(OHH)(OC)3	122.4848	0.760	6	122.4848	0.577	6	122.4848	0.577	6	122.4848	0.577	6	126.1449	47.079	19	126.1449	47.079	19
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	3:4:	3:2:2:	4:4:2:2:	C-3:Ga-4:	C[6a]-3:O-2:O-2:	C-4:C-4:O-2:O-2:	O(CC[6a]O)(GaCCO)	C(C[6a]C[6a]2)(OGa)2	Ga(CH3)2(OC)2	O(CC[6a]O)(GaCCO)	C(C[6a]C[6a]2)(OGa)2	Ga(CH3)2(OC)2	127.2082	3.998	4	127.2082	15.984	4	127.2082	15.984	4	127.2082	15.984	4	126.1449	47.079	19	126.1449	47.079	19
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	4:3:	3:2:1:	3:4:4:2:	Ga-4:C-3:	C[6a]-3:O-2:O-1:	N[6]-3:C-4:C-4:O-2:	O(GaN[6]CC)(CC[6a]O)	C(C[6a]C[6a]2)(OGa)(O)	Ga(N[6]C[6]2)(CH3)2(OC)	O(GaN[6]CC)(CC[6a]O)	C(C[6a]C[6a]2)(OGa)(O)	Ga(N[6]C[6]2)(CH3)2(OC)	110.5340	0.000	1	110.5340	0.000	1	110.5340	0.000	1	110.5340	0.000	1	126.1449	47.079	19	126.1449	47.079	19
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	4:3:	3:2:2:	2:1:1:1:	Ga-4:C-3:	C-3:O-2:O-2:	O-2:I-1:I-1:I-1:	O(GaI3)(CCO)	C(CCH)(OGa)(OC)	Ga(OC)(I)3	O(GaI3)(CCO)	C(CCH)(OGa)(OC)	Ga(OC)(I)3	140.2890	0.000	1	140.2890	0.000	1	140.2890	0.000	1	140.2890	0.000	1	126.1449	47.079	19	126.1449	47.079	19
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	4:3:	3:3:2:	3:3:3:2:	Ga-4:C-3:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:N-3:O-2:	O(GaC[6a]2N)(CC[6a]N)	C(C[6a]C[6a]2)(NC[6a]Ga)(OGa)	Ga(C[6a]C[6a]2)2(NC[6a]C)(OC)	O(GaC[6a]2N)(CC[6a]N)	C(C[6a]C[6a]2)(NC[6a]Ga)(OGa)	Ga(C[6a]C[6a]2)2(NC[6a]C)(OC)	131.5500	0.000	1	131.5500	0.000	1	131.5500	0.000	1	131.5500	0.000	1	126.1449	47.079	19	126.1449	47.079	19
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	4:3:	4:2:1:	3:2:2:2:	Ga-4:C-3:	C-4:O-2:O-1:	O-3:O-2:O-2:O-2:	O(GaO3)(CCO)	C(CHHN)(OGa)(O)	Ga(OHH)(OC)3	O(GaO3)(CCO)	C(CHHN)(OGa)(O)	Ga(OHH)(OC)3	122.9750	1.052	3	122.9750	1.106	3	122.9750	1.106	3	122.9750	1.106	3	126.1449	47.079	19	126.1449	47.079	19
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	4:3:	4:3:2:	4:4:2:1:	Ga-4:C-3:	C-4:C-3:O-2:	C-4:C-4:O-2:Cl-1:	O(GaClCC)(CCC)	C(CH3)(CCH)(OGa)	Ga(CH3)2(OC)(Cl)	O(GaClCC)(CCC)	C(CH3)(CCH)(OGa)	Ga(CH3)2(OC)(Cl)	129.7630	0.000	1	129.7630	0.000	1	129.7630	0.000	1	129.7630	0.000	1	126.1449	47.079	19	126.1449	47.079	19
893	930	984	0:SP2_SP-NON_SP2	O	C	Ga	4:3:	4:4:2:	4:2:1:1:	Ga-4:C-3:	C-4:C-4:O-2:	C-4:O-2:I-1:I-1:	O(GaCII)(CCC)	C(CH3)2(OGa)	Ga(CGaSiC)(OC)(I)2	O(GaCII)(CCC)	C(CH3)2(OGa)	Ga(CGaSiC)(OC)(I)2	135.9750	0.000	2	135.9750	0.000	2	135.9750	0.000	2	135.9750	0.000	2	126.1449	47.079	19	126.1449	47.079	19
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:2:1:	4:4:2:1:	C-3:P-4:	C[5a]-3:O-2:O-1:	C-4:C-4:O-2:O-1:	O(CC[5a]O)(PCCO)	C(C[5a]C[5a]N[5a])(OP)(O)	P(CC3)2(OC)(O)	O(CC[5a]O)(PCCO)	C(C[5a]C[5a]N[5a])(OP)(O)	P(CC3)2(OC)(O)	125.6540	0.544	2	125.6540	0.296	2	125.6540	0.296	2	125.6540	0.296	2	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:2:1:	4:4:2:2:	C-3:P-4:	C[5]-3:O-2:O-1:	C-4:C-4:O-2:O-2:	O(CC[5]O)(PCCO)	C(C[5]N[5]2)(OP)(O)	P(CC3)2(OAl)(OC)	O(CC[5]O)(PCCO)	C(C[5]N[5]2)(OP)(O)	P(CC3)2(OAl)(OC)	126.9680	0.000	1	126.9680	0.000	1	126.9680	0.000	1	126.9680	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:2:1:	4:4:4:2:	C-3:P-4:	C[6a]-3:O-2:O-1:	B-4:C-4:C-4:O-2:	O(CC[6a]O)(PBCC)	C(C[6a]C[6a]2)(OP)(O)	P(BH3)(CC3)(CH3)(OC)	O(CC[6a]O)(PBCC)	C(C[6a]C[6a]2)(OP)(O)	P(BH3)(CC3)(CH3)(OC)	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:3:2:	2:2:2:1:	C-3:P-4:	C[6a]-3:C-3:O-2:	O-2:O-2:O-2:O-1:	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CCH)(OP)	P(OC)3(O)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CCH)(OP)	P(OC)3(O)	125.0460	0.000	1	125.0460	0.000	1	123.5704	9.028	5	123.5704	9.028	5	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:3:2:	2:2:2:1:	C-3:P-4:	C[6a]-3:C-3:O-2:	O-2:O-2:O-2:O-1:	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CC[6a]C)(OP)	P(OC[6a])2(OC)(O)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CC[6a]C)(OP)	P(OC[6a])2(OC)(O)	119.8980	0.000	1	119.8980	0.000	1	123.5704	9.028	5	123.5704	9.028	5	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:3:2:	2:2:2:1:	C-3:P-4:	C[6a]-3:C-3:O-2:	O-2:O-2:O-2:O-1:	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CHP)(OP)	P(OC[6a])2(OC)(O)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CHP)(OP)	P(OC[6a])2(OC)(O)	126.0425	0.822	2	126.0425	0.676	2	123.5704	9.028	5	123.5704	9.028	5	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:3:2:	2:2:2:1:	C-3:P-4:	C[6a]-3:C-3:O-2:	O-2:O-2:O-2:O-1:	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CHS)(OP)	P(OC)3(O)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CHS)(OP)	P(OC)3(O)	120.8230	0.000	1	120.8230	0.000	1	123.5704	9.028	5	123.5704	9.028	5	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:3:2:	3:2:2:1:	C-3:P-4:	C[6a]-3:C[4]-3:O-2:	C[6a]-3:O-2:O-2:O-1:	O(CC[6a]C[4])(PC[6a]OO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	P(C[6a]C[6a]2)(OC)2(O)	O(CC[6a]C[4])(PC[6a]OO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	P(C[6a]C[6a]2)(OC)2(O)	122.0543	2.430	3	122.0543	5.906	3	122.0543	5.906	3	122.0543	5.906	3	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:3:2:	3:3:3:2:	C-3:P-4:	C[6a]-3:C-3:O-2:	N-3:N-3:N-3:O-2:	O(CC[6a]C)(PN3)	C(C[6a]C[6a]2)(CC[6a]O)(OP)	P(NCC)3(OC)	O(CC[6a]C)(PN3)	C(C[6a]C[6a]2)(CC[6a]O)(OP)	P(NCC)3(OC)	118.6620	0.000	1	118.6620	0.000	1	128.0497	66.228	3	128.0497	66.228	3	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:3:2:	3:3:3:2:	C-3:P-4:	C[6a]-3:C-3:O-2:	N-3:N-3:N-3:O-2:	O(CC[6a]C)(PN3)	C(C[6a]C[6a]2)(CHH)(OP)	P(NCC)3(OC)	O(CC[6a]C)(PN3)	C(C[6a]C[6a]2)(CHH)(OP)	P(NCC)3(OC)	132.7435	0.513	2	132.7435	0.263	2	128.0497	66.228	3	128.0497	66.228	3	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	3:4:	3:4:2:	4:2:2:1:	C-3:P-4:	C[5]-3:C-4:O-2:	C-4:O-2:O-2:O-1:	O(CC[5]C)(PCOO)	C(C[5]C[5]2)(CH3)(OP)	P(CCHH)(OC)2(O)	O(CC[5]C)(PCOO)	C(C[5]C[5]2)(CH3)(OP)	P(CCHH)(OC)2(O)	120.5500	0.000	1	120.5500	0.000	1	120.5500	0.000	1	120.5500	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	2:1:1:	4:2:2:1:	P-4:C-3:	O-2:H-1:H-1:	C-4:O-2:O-2:O-1:	O(PCOO)(CHH)	C(OP)(H)2	P(CC[6]HN)(OC)2(O)	O(PCOO)(CHH)	C(OP)(H)2	P(CC[6]HN)(OC)2(O)	122.7620	0.000	1	122.7620	0.000	1	122.7620	0.000	1	122.7620	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	3:2:1:	3:2:2:1:	P-4:C-3:	C-3:O-2:H-1:	N-3:O-2:O-2:O-1:	O(PNOO)(CCH)	C(CC[6a]H)(OP)(H)	P(NC[6a]H)(OC)2(O)	O(PNOO)(CCH)	C(CC[6a]H)(OP)(H)	P(NC[6a]H)(OC)2(O)	124.0660	0.000	1	124.0660	0.000	1	124.0660	0.000	1	124.8813	0.499	3	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	3:2:1:	3:2:2:1:	P-4:C-3:	C[4]-3:O-2:H-1:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(CC[4]H)	C(C[4]C[4]2)(OP)(H)	P(C[6a]C[6a]2)(OC)2(O)	O(PC[6a]OO)(CC[4]H)	C(C[4]C[4]2)(OP)(H)	P(C[6a]C[6a]2)(OC)2(O)	125.2890	0.030	2	125.2890	0.001	2	125.2890	0.001	2	124.8813	0.499	3	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	3:2:1:	3:3:2:1:	P-4:C-3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:O-2:Se-1:	O(PC[6a]2Se)(CC[6a]O)	C(C[6a]C[6a]2)(OP)(O)	P(C[6a]C[6a]2)2(OC)(Se)	O(PC[6a]2Se)(CC[6a]O)	C(C[6a]C[6a]2)(OP)(O)	P(C[6a]C[6a]2)2(OC)(Se)	119.7890	0.000	1	119.7890	0.000	1	119.7890	0.000	1	119.7890	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	3:3:2:	2:1:1:1:	P-4:C-3:	C-3:C-3:O-2:	O-2:O-1:O-1:O-1:	O(PO3)(CCC)	C(CHH)(COO)(OP)	P(OC)(O)3	O(PO3)(CCC)	C(CHH)(COO)(OP)	P(OC)(O)3	128.4850	0.000	1	128.4850	0.000	1	128.4850	0.000	1	128.4850	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	3:3:2:	2:2:1:1:	P-4:C-3:	C-3:C-3:O-2:	O-2:O-2:O-1:O-1:	O(PO3)(CCC)	C(CHH)(COO)(OP)	P(OC)(OH)(O)2	O(PO3)(CCC)	C(CHH)(COO)(OP)	P(OC)(OH)(O)2	125.1760	0.000	1	125.1760	0.000	1	125.1760	0.000	1	125.1760	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	3:3:2:	3:4:3:2:	P-4:C-3:	C[6a]-3:C-3:O-2:	C[6a]-3:B-4:N-3:O-2:	O(PC[6a]BN)(CC[6a]C)	C(C[6a]C[6a]2)(CCH)(OP)	P(C[6a]C[6a]2)(BH3)(NCH)(OC)	O(PC[6a]BN)(CC[6a]C)	C(C[6a]C[6a]2)(CCH)(OP)	P(C[6a]C[6a]2)(BH3)(NCH)(OC)	123.8250	0.000	1	123.8250	0.000	1	123.8250	0.000	1	123.8250	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	930	992	0:SP2_SP2_SP3	O	C	P	4:3:	4:2:1:	3:3:2:1:	P-4:C-3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:O-2:Se-1:	O(PC[6a]2Se)(CCO)	C(CC3)(OP)(O)	P(C[6a]C[6a]2)2(OC)(Se)	O(PC[6a]2Se)(CCO)	C(CC3)(OP)(O)	P(C[6a]C[6a]2)2(OC)(Se)	122.7270	0.000	1	122.7270	0.000	1	122.7270	0.000	1	122.7270	0.000	1	124.1991	13.533	25	124.1991	13.533	25
893	931	931	0:SP3_SPD5_SPD5	O	Si[5,5]	Si[5,5]	5:5:	2:2:2:2:2:	2:2:2:2:2:	Si[5,5]-5:Si[5,5]-5:	O-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:	O-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:	O(Si[5,5]O[5]4)2	Si[5,5](OSi[5,5])(O[5]C[5])4	Si[5,5](OSi[5,5])(O[5]C[5])4	O(Si[5,5]O[5]4)2	Si[5,5](OSi[5,5])(O[5]C[5])4{2|O<1>,4|C<3>}	Si[5,5](OSi[5,5])(O[5]C[5])4{2|O<1>,4|C<3>}	150.4900	0.000	1	150.4900	0.000	1	150.4900	0.000	1	150.4900	0.000	1	150.4900	0.000	1	150.4900	0.000	1
893	931	951	0:SP3_SP-NON_SPD5	O	Si[5,5]	H	5:1:	2:2:2:2:2:	2:	Si[5,5]-5:H-1:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:O-2:	O-2:	O(Si[5,5]O[5]4)(H)	Si[5,5](O[5]C[5])4(OH)	H(OSi[5,5])	O(Si[5,5]O[5]4)(H)	Si[5,5](O[5]C[5])4(OH){2|O<1>,4|C<3>}	H(OSi[5,5])	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1	117.9050	0.000	1
893	931	952	0:SP3_SP3_SPD5	O	Si[5]	S	5:4:	3:3:4:4:2:	2:4:1:1:	Si[5]-5:S-4:	N[5,6]-3:N[5,6]-3:C-4:C-4:O-2:	O-2:C-4:O-1:O-1:	O(Si[5]N[5,6]2CC)(SCOO)	Si[5](N[5,6]C[5,6]C[6])2(CH3)2(OS)	S(OSi[5])(CF3)(O)2	O(Si[5]N[5,6]2CC)(SCOO)	Si[5](N[5,6]C[5,6]C[6])2(CH3)2(OS){2|H<1>,4|C<3>}	S(OSi[5])(CF3)(O)2	130.8120	0.000	1	130.8120	0.000	1	130.8120	0.000	1	130.8120	0.000	1	135.7883	18.573	3	135.7883	18.573	3
893	931	952	0:SP3_SP3_SPD5	O	Si[5]	S	5:4:	4:2:4:4:2:	2:4:1:1:	Si[5]-5:S-4:	C[5]-4:O[5]-2:C-4:C-4:O-2:	O-2:C-4:O-1:O-1:	O(Si[5]C[5]O[5]CC)(SCOO)	Si[5](C[5]N[5,6]HH)(O[5]C[5,6])(CH3)2(OS)	S(OSi[5])(CF3)(O)2	O(Si[5]C[5]O[5]CC)(SCOO)	Si[5](C[5]N[5,6]HH)(O[5]C[5,6])(CH3)2(OS){1|C<3>,1|C<4>}	S(OSi[5])(CF3)(O)2	138.2765	0.013	2	138.2765	0.000	2	138.2765	0.000	2	138.2765	0.000	2	135.7883	18.573	3	135.7883	18.573	3
893	931	992	0:SP3_SP3_SPD5	O	Si[5,5]	P	5:4:	2:2:2:2:2:	2:4:4:4:	Si[5,5]-5:P-4:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:O-2:	O-2:C-4:C-4:C-4:	O(Si[5,5]O[5]4)(PC3)	Si[5,5](O[5]C[5,6a])4(OP)	P(OSi[5,5])(CCHH)3	O(Si[5,5]O[5]4)(PC3)	Si[5,5](O[5]C[5,6a])4(OP){4|C<3>}	P(OSi[5,5])(CCHH)3	142.0708	8.051	4	142.0708	64.821	4	142.0708	64.821	4	142.0708	64.821	4	142.0708	64.821	4	142.0708	64.821	4
893	934	934	0:SP3_SPD5_SPD5	O	Si[3x6]	Si[3x6]	5:5:	3:3:2:2:2:	3:3:2:2:2:	Si[3x6]-5:Si[3x6]-5:	N[5a,6,6]-3:N[5a,6,6]-3:O[6]-2:O[6]-2:O-2:	N[5a,6,6]-3:N[5a,6,6]-3:O[6]-2:O[6]-2:O-2:	O(Si[3x6]N[5a,6,6]2O[6]2)2	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6])	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6])	O(Si[3x6]N[5a,6,6]2O[6]2)2	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6]){9|C<3>}	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6]){9|C<3>}	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	173.6085	81.703	2
893	934	934	0:SP3_SPD5_SPD5	O	Si[6,6]	Si[6,6]	5:5:	4:4:2:2:2:	4:4:2:2:2:	Si[6,6]-5:Si[6,6]-5:	C[6]-4:C[6]-4:O-2:O[6]-2:O[6]-2:	C[6]-4:C[6]-4:O-2:O[6]-2:O[6]-2:	O(Si[6,6]C[6]2O[6]2)2	Si[6,6](C[6]N[6]HH)2(OSi[6,6])(O[6]C[6])2	Si[6,6](C[6]N[6]HH)2(OSi[6,6])(O[6]C[6])2	O(Si[6,6]C[6]2O[6]2)2	Si[6,6](C[6]N[6]HH)2(OSi[6,6])(O[6]C[6])2{2|N<2>,6|C<4>}	Si[6,6](C[6]N[6]HH)2(OSi[6,6])(O[6]C[6])2{2|N<2>,6|C<4>}	167.2170	0.000	1	167.2170	0.000	1	167.2170	0.000	1	167.2170	0.000	1	167.2170	0.000	1	173.6085	81.703	2
893	935	951	0:SP3_SP-NON_SPD6	O	P[4x6]	H	6:1:	3:3:3:3:3:2:	2:	P[4x6]-6:H-1:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C[6a]-3:O-2:	O-2:	O(P[4x6]N[5a,6,6]4C[6a])(H)	P[4x6](N[5a,6,6]C[5a,6]2)4(C[6a]C[6a]2)(OH)	H(OP[4x6])	O(P[4x6]N[5a,6,6]4C[6a])(H)	P[4x6](N[5a,6,6]C[5a,6]2)4(C[6a]C[6a]2)(OH){14|C<3>,2|H<1>}	H(OP[4x6])	106.5380	0.000	1	106.5380	0.000	1	106.5380	0.000	1	106.5380	0.000	1	111.5005	49.253	2	111.5005	49.253	2
893	935	951	0:SP3_SP-NON_SPD6	O	P[4x6]	H	6:1:	3:3:3:3:4:2:	2:	P[4x6]-6:H-1:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C-4:O-2:	O-2:	O(P[4x6]N[5a,6,6]4C)(H)	P[4x6](N[5a,6,6]C[5a,6]2)4(CCHH)(OH)	H(OP[4x6])	O(P[4x6]N[5a,6,6]4C)(H)	P[4x6](N[5a,6,6]C[5a,6]2)4(CCHH)(OH){12|C<3>}	H(OP[4x6])	116.4630	0.000	1	116.4630	0.000	1	116.4630	0.000	1	116.4630	0.000	1	111.5005	49.253	2	111.5005	49.253	2
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	2:2:	2:	N-2:H-1:	C-2:O-2:	O-2:	O(NC)(H)	N(CC[5a])(OH)	H(ON)	O(NC)(H)	N(CC[5a])(OH)	H(ON)	153.4340	0.000	1	153.4340	0.000	1	153.4340	0.000	1	127.7705	1317.230	2	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	2:2:	2:	N-2:H-1:	N-2:O-2:	O-2:	O(NN)(H)	N(NC[5a])(OH)	H(ON)	O(NN)(H)	N(NC[5a])(OH)	H(ON)	102.1070	0.000	1	102.1070	0.000	1	102.1070	0.000	1	127.7705	1317.230	2	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CBrC)(OH)	H(ON)	O(NC)(H)	N(CBrC)(OH)	H(ON)	102.1260	0.000	1	102.1260	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CCC)(OH)	H(ON)	O(NC)(H)	N(CCC)(OH)	H(ON)	104.6245	4.578	65	104.6245	20.962	65	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CCH)(OH)	H(ON)	O(NC)(H)	N(CCH)(OH)	H(ON)	106.3177	3.741	29	106.3177	13.997	29	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CCN)(OH)	H(ON)	O(NC)(H)	N(CCN)(OH)	H(ON)	103.9841	4.750	40	103.9841	22.565	40	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CCO)(OH)	H(ON)	O(NC)(H)	N(CCO)(OH)	H(ON)	104.0800	0.000	1	104.0800	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CCS)(OH)	H(ON)	O(NC)(H)	N(CCS)(OH)	H(ON)	109.4380	0.000	1	109.4380	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[3,5]C[6a])(OH)	H(ON)	O(NC)(H)	N(CC[3,5]C[6a])(OH)	H(ON)	102.6281	4.127	2	102.6281	17.028	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[3]C)(OH)	H(ON)	O(NC)(H)	N(CC[3]C)(OH)	H(ON)	108.4187	1.805	3	108.4187	3.259	3	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[4]C)(OH)	H(ON)	O(NC)(H)	N(CC[4]C)(OH)	H(ON)	109.4355	0.026	2	109.4355	0.001	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5]C)(OH)	H(ON)	O(NC)(H)	N(CC[5]C)(OH)	H(ON)	105.4824	5.463	5	105.4824	29.846	5	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5]Cl)(OH)	H(ON)	O(NC)(H)	N(CC[5]Cl)(OH)	H(ON)	103.2525	1.609	2	103.2525	2.588	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5]F)(OH)	H(ON)	O(NC)(H)	N(CC[5]F)(OH)	H(ON)	109.4760	0.000	1	109.4760	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5]N)(OH)	H(ON)	O(NC)(H)	N(CC[5]N)(OH)	H(ON)	105.3353	4.133	3	105.3353	17.078	3	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5]O)(OH)	H(ON)	O(NC)(H)	N(CC[5]O)(OH)	H(ON)	109.4630	0.007	3	109.4630	0.000	3	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5a]2)(OH)	H(ON)	O(NC)(H)	N(CC[5a]2)(OH)	H(ON)	109.4960	0.000	1	109.4960	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5a]C)(OH)	H(ON)	O(NC)(H)	N(CC[5a]C)(OH)	H(ON)	106.5392	4.448	11	106.5392	19.788	11	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5a]C[6a])(OH)	H(ON)	O(NC)(H)	N(CC[5a]C[6a])(OH)	H(ON)	109.4770	0.000	1	109.4770	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5a]Cl)(OH)	H(ON)	O(NC)(H)	N(CC[5a]Cl)(OH)	H(ON)	100.2931	1.770	2	100.2931	3.135	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5a]H)(OH)	H(ON)	O(NC)(H)	N(CC[5a]H)(OH)	H(ON)	108.7321	2.487	18	108.7321	6.184	18	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[5a]N)(OH)	H(ON)	O(NC)(H)	N(CC[5a]N)(OH)	H(ON)	100.2446	2.850	6	100.2446	8.120	6	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6]2)(OH)	H(ON)	O(NC)(H)	N(CC[6]2)(OH)	H(ON)	109.4590	0.000	1	109.4590	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6]C)(OH)	H(ON)	O(NC)(H)	N(CC[6]C)(OH)	H(ON)	99.1704	0.000	1	99.1704	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6]H)(OH)	H(ON)	O(NC)(H)	N(CC[6]H)(OH)	H(ON)	108.3958	2.848	25	108.3958	8.110	25	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6]N)(OH)	H(ON)	O(NC)(H)	N(CC[6]N)(OH)	H(ON)	107.6440	3.203	3	107.6440	10.262	3	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]2)(OH)	H(ON)	O(NC)(H)	N(CC[6a]2)(OH)	H(ON)	102.9300	3.809	6	102.9300	14.506	6	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]C)(OH)	H(ON)	O(NC)(H)	N(CC[6a]C)(OH)	H(ON)	105.3982	4.452	91	105.3982	19.816	91	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]C[5])(OH)	H(ON)	O(NC)(H)	N(CC[6a]C[5])(OH)	H(ON)	104.6452	5.273	8	104.6452	27.802	8	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]C[6])(OH)	H(ON)	O(NC)(H)	N(CC[6a]C[6])(OH)	H(ON)	102.4435	0.158	2	102.4435	0.025	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]Cl)(OH)	H(ON)	O(NC)(H)	N(CC[6a]Cl)(OH)	H(ON)	100.3660	0.000	1	100.3660	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]H)(OH)	H(ON)	O(NC)(H)	N(CC[6a]H)(OH)	H(ON)	105.3202	4.491	166	105.3202	20.173	166	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]N)(OH)	H(ON)	O(NC)(H)	N(CC[6a]N)(OH)	H(ON)	107.1847	3.706	31	107.1847	13.735	31	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]N[6])(OH)	H(ON)	O(NC)(H)	N(CC[6a]N[6])(OH)	H(ON)	98.7524	0.922	4	98.7524	0.850	4	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CC[6a]S)(OH)	H(ON)	O(NC)(H)	N(CC[6a]S)(OH)	H(ON)	104.6369	6.841	2	104.6369	46.795	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CClC)(OH)	H(ON)	O(NC)(H)	N(CClC)(OH)	H(ON)	105.7920	5.192	2	105.7920	26.952	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CN[5a]C)(OH)	H(ON)	O(NC)(H)	N(CN[5a]C)(OH)	H(ON)	102.8610	1.100	4	102.8610	1.210	4	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CN[6]C)(OH)	H(ON)	O(NC)(H)	N(CN[6]C)(OH)	H(ON)	103.1135	1.941	2	103.1135	3.768	2	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C-3:O-2:	O-2:	O(NC)(H)	N(CN[6]N)(OH)	H(ON)	O(NC)(H)	N(CN[6]N)(OH)	H(ON)	109.5080	0.000	1	109.5080	0.000	1	105.4620	19.634	547	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5,5,6]C[5,6a])(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5,5,6]C[5,6a])(OH)	H(ON)	98.1672	0.000	1	98.1672	0.000	1	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5,6]2)(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5,6]2)(OH)	H(ON)	109.3880	0.000	1	109.3880	0.000	1	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5,6]C[5])(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5,6]C[5])(OH)	H(ON)	107.5676	4.221	5	107.5676	17.814	5	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5,6a]2)(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5,6a]2)(OH)	H(ON)	107.7910	0.000	1	107.7910	0.000	1	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5,6a]C[5,6])(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5,6a]C[5,6])(OH)	H(ON)	115.5680	0.000	1	115.5680	0.000	1	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5,6a]C[5])(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5,6a]C[5])(OH)	H(ON)	107.5652	4.152	11	107.5652	17.235	11	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5]2)(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5]2)(OH)	H(ON)	106.4302	4.237	11	106.4302	17.948	11	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5]N[5])(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5]N[5])(OH)	H(ON)	108.1653	1.860	3	108.1653	3.461	3	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5]O[5])(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5]O[5])(OH)	H(ON)	109.4733	0.031	7	109.4733	0.001	7	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5]-3:O-2:	O-2:	O(NC[5])(H)	N(C[5]C[5]S[5])(OH)	H(ON)	O(NC[5])(H)	N(C[5]C[5]S[5])(OH)	H(ON)	109.4517	0.031	3	109.4517	0.001	3	107.7697	14.775	44	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5a]-3:O-2:	O-2:	O(NC[5a])(H)	N(C[5a]C[5a,6a]N[5a])(OH)	H(ON)	O(NC[5a])(H)	N(C[5a]C[5a,6a]N[5a])(OH)	H(ON)	102.4980	0.000	1	102.4980	0.000	1	104.7103	16.793	3	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[5a]-3:O-2:	O-2:	O(NC[5a])(H)	N(C[5a]C[5a]S[5a])(OH)	H(ON)	O(NC[5a])(H)	N(C[5a]C[5a]S[5a])(OH)	H(ON)	105.8165	5.123	2	105.8165	26.245	2	104.7103	16.793	3	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6,6]-3:O-2:	O-2:	O(NC[6,6])(H)	N(C[6,6]C[3x6]C[6,6])(OH)	H(ON)	O(NC[6,6])(H)	N(C[6,6]C[3x6]C[6,6])(OH)	H(ON)	109.4370	0.000	1	109.4370	0.000	1	109.4525	0.000	2	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6,6]-3:O-2:	O-2:	O(NC[6,6])(H)	N(C[6,6]C[6,6]2)(OH)	H(ON)	O(NC[6,6])(H)	N(C[6,6]C[6,6]2)(OH)	H(ON)	109.4680	0.000	1	109.4680	0.000	1	109.4525	0.000	2	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[5,6]C[6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[5,6]C[6])(OH)	H(ON)	105.8356	3.189	5	105.8356	10.172	5	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[5a,6]C[6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[5a,6]C[6])(OH)	H(ON)	96.8362	0.000	1	96.8362	0.000	1	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[6,6]C[6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[6,6]C[6])(OH)	H(ON)	104.8129	6.857	5	104.8129	47.012	5	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[6,6a]C[6,6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[6,6a]C[6,6])(OH)	H(ON)	109.4434	0.049	5	109.4434	0.002	5	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[6,6a]C[6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[6,6a]C[6])(OH)	H(ON)	107.2031	3.333	8	107.2031	11.106	8	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[6,6a]N[6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[6,6a]N[6])(OH)	H(ON)	101.9241	1.787	3	101.9241	3.192	3	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[6]2)(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[6]2)(OH)	H(ON)	106.8605	4.141	45	106.8605	17.146	45	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[6]N[6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[6]N[6])(OH)	H(ON)	103.3652	3.389	6	103.3652	11.487	6	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]C[6]S[6])(OH)	H(ON)	O(NC[6])(H)	N(C[6]C[6]S[6])(OH)	H(ON)	109.4110	0.000	1	109.4110	0.000	1	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6]-3:O-2:	O-2:	O(NC[6])(H)	N(C[6]N[6]2)(OH)	H(ON)	O(NC[6])(H)	N(C[6]N[6]2)(OH)	H(ON)	105.1200	0.000	1	105.1200	0.000	1	106.3017	17.933	80	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6a]-3:O-2:	O-2:	O(NC[6a])(H)	N(C[6a]C[6a,6a]C[6a])(OH)	H(ON)	O(NC[6a])(H)	N(C[6a]C[6a,6a]C[6a])(OH)	H(ON)	109.4580	0.010	2	109.4580	0.000	2	105.9857	52.907	5	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6a]-3:O-2:	O-2:	O(NC[6a])(H)	N(C[6a]C[6a,6a]N[6a])(OH)	H(ON)	O(NC[6a])(H)	N(C[6a]C[6a,6a]N[6a])(OH)	H(ON)	108.5990	0.000	1	108.5990	0.000	1	105.9857	52.907	5	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	C[6a]-3:O-2:	O-2:	O(NC[6a])(H)	N(C[6a]C[6a]2)(OH)	H(ON)	O(NC[6a])(H)	N(C[6a]C[6a]2)(OH)	H(ON)	101.2069	11.619	2	101.2069	135.010	2	105.9857	52.907	5	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	951	0:SP2_SP-NON_SP2	O	N	H	2:1:	3:2:	2:	N-2:H-1:	N-3:O-2:	O-2:	O(NN)(H)	N(NRuO)(OH)	H(ON)	O(NN)(H)	N(NRuO)(OH)	H(ON)	101.9670	0.000	1	101.9670	0.000	1	101.9670	0.000	1	105.7165	19.546	682	105.7810	22.838	684	105.7810	22.838	684
893	941	952	0:SP2_SP2_SP3	O	N	S	4:2:	3:2:	3:2:1:1:	S-4:N-2:	C[5,6]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(NC[5,6])	N(C[5,6]C[5,5,6]C[5,6])(OS)	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)(NC[5,6])	N(C[5,6]C[5,5,6]C[5,6])(OS)	S(C[6a]C[6a]2)(ON)(O)2	110.3480	0.000	1	110.3480	0.000	1	110.3480	0.000	1	109.1177	1.731	3	107.7938	14.075	5	107.7938	14.075	5
893	941	952	0:SP2_SP2_SP3	O	N	S	4:2:	3:2:	3:2:1:1:	S-4:N-2:	C[6]-3:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(NC[6])	N(C[6]C[6,6a]C[6])(OS)	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)(NC[6])	N(C[6]C[6,6a]C[6])(OS)	S(C[6a]C[6a]2)(ON)(O)2	108.5025	1.091	2	108.5025	1.190	2	108.5025	1.190	2	109.1177	1.731	3	107.7938	14.075	5	107.7938	14.075	5
893	941	952	0:SP2_SP2_SP3	O	N	S	4:2:	3:2:	4:2:1:1:	S-4:N-2:	C-3:O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(NC)	N(CC[6a]C)(OS)	S(CH3)(ON)(O)2	O(SCOO)(NC)	N(CC[6a]C)(OS)	S(CH3)(ON)(O)2	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	107.7938	14.075	5	107.7938	14.075	5
893	941	952	0:SP2_SP2_SP3	O	N	S	4:2:	4:2:	3:2:1:1:	S-4:N-2:	C[6]-4:O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(NC[6])	N(C[6]C[6]2H)(OS)	S(C[6a]C[6a]2)(ON)(O)2	O(SC[6a]OO)(NC[6])	N(C[6]C[6]2H)(OS)	S(C[6a]C[6a]2)(ON)(O)2	101.3530	0.000	1	101.3530	0.000	1	101.3530	0.000	1	101.3530	0.000	1	107.7938	14.075	5	107.7938	14.075	5
893	941	992	0:SP2_SP2_SP3	O	N	P	4:2:	3:2:	2:2:2:1:	P-4:N-2:	C-3:O-2:	O-2:O-2:O-2:S-1:	O(POOS)(NC)	N(CC[5a]C)(OP)	P(OC[6a])(OC)(ON)(S)	O(POOS)(NC)	N(CC[5a]C)(OP)	P(OC[6a])(OC)(ON)(S)	110.9040	0.000	1	110.9040	0.000	1	110.9900	0.015	2	110.9900	0.015	2	110.8373	0.077	3	110.8373	0.077	3
893	941	992	0:SP2_SP2_SP3	O	N	P	4:2:	3:2:	2:2:2:1:	P-4:N-2:	C-3:O-2:	O-2:O-2:O-2:S-1:	O(POOS)(NC)	N(CC[6a]C)(OP)	P(OC)2(ON)(S)	O(POOS)(NC)	N(CC[6a]C)(OP)	P(OC)2(ON)(S)	111.0760	0.000	1	111.0760	0.000	1	110.9900	0.015	2	110.9900	0.015	2	110.8373	0.077	3	110.8373	0.077	3
893	941	992	0:SP2_SP2_SP3	O	N	P	4:2:	3:2:	3:3:2:1:	P-4:N-2:	C-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(PC[6a]2O)(NC)	N(CC[6a]C)(OP)	P(C[6a]C[6a]2)2(ON)(O)	O(PC[6a]2O)(NC)	N(CC[6a]C)(OP)	P(C[6a]C[6a]2)2(ON)(O)	110.5320	0.000	1	110.5320	0.000	1	110.5320	0.000	1	110.5320	0.000	1	110.8373	0.077	3	110.8373	0.077	3
893	943	943	0:SP3_SP-NON_SP-NON	O	Ga[6]	Ga[6]	4:4:	3:3:2:1:	3:3:2:1:	Ga[6]-4:Ga[6]-4:	N[6]-3:N[6]-3:O-2:Cl-1:	N[6]-3:N[6]-3:O-2:Cl-1:	O(Ga[6]N[6]2Cl)2	Ga[6](N[6]C[6a]C[6])2(OGa[6])(Cl)	Ga[6](N[6]C[6a]C[6])2(OGa[6])(Cl)	O(Ga[6]N[6]2Cl)2	Ga[6](N[6]C[6a]C[6])2(OGa[6])(Cl){2|C<4>,5|C<3>}	Ga[6](N[6]C[6a]C[6])2(OGa[6])(Cl){2|C<4>,5|C<3>}	124.1380	0.000	1	124.1380	0.000	1	124.1380	0.000	1	124.1380	0.000	1	122.8765	3.183	2	122.8765	3.183	2
893	943	943	0:SP3_SP-NON_SP-NON	O	Ga[6]	Ga[6]	4:4:	3:3:2:2:	3:3:2:2:	Ga[6]-4:Ga[6]-4:	N[6]-3:N[6]-3:O-2:O-2:	N[6]-3:N[6]-3:O-2:O-2:	O(Ga[6]N[6]2O)2	Ga[6](N[6]C[6a]C[6])2(OGa[6])(OH)	Ga[6](N[6]C[6a]C[6])2(OGa[6])(OH)	O(Ga[6]N[6]2O)2	Ga[6](N[6]C[6a]C[6])2(OGa[6])(OH){2|C<4>,5|C<3>}	Ga[6](N[6]C[6a]C[6])2(OGa[6])(OH){2|C<4>,5|C<3>}	121.6150	0.000	1	121.6150	0.000	1	121.6150	0.000	1	121.6150	0.000	1	122.8765	3.183	2	122.8765	3.183	2
893	943	951	0:SP3_SP-NON_SP-NON	O	Ga[6]	H	4:1:	3:3:2:2:	2:	Ga[6]-4:H-1:	N[6]-3:N[6]-3:O-2:O-2:	O-2:	O(Ga[6]N[6]2O)(H)	Ga[6](N[6]C[6a]C[6])2(OGa[6])(OH)	H(OGa[6])	O(Ga[6]N[6]2O)(H)	Ga[6](N[6]C[6a]C[6])2(OGa[6])(OH){2|C<4>,5|C<3>}	H(OGa[6])	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1
893	943	952	0:SP3_SP-NON_SP3	O	Ga[6]	S	4:4:	3:3:2:1:	3:2:1:1:	Ga[6]-4:S-4:	N[6]-3:N[6]-3:O-2:H-1:	C[6a]-3:O-2:O-1:O-1:	O(Ga[6]N[6]2H)(SC[6a]OO)	Ga[6](N[6]C[6a]C[6])2(OS)(H)	S(C[6a]C[6a]2)(OGa[6])(O)2	O(Ga[6]N[6]2H)(SC[6a]OO)	Ga[6](N[6]C[6a]C[6])2(OS)(H){2|C<4>,5|C<3>}	S(C[6a]C[6a]2)(OGa[6])(O)2	130.8410	0.000	1	130.8410	0.000	1	130.8410	0.000	1	130.8410	0.000	1	137.1415	79.393	2	137.1415	79.393	2
893	943	952	0:SP3_SP-NON_SP3	O	Ga[6]	S	4:4:	3:3:3:2:	2:4:1:1:	Ga[6]-4:S-4:	P[5,5]-3:N[6]-3:N[6]-3:O-2:	O-2:C-4:O-1:O-1:	O(Ga[6]P[5,5]N[6]2)(SCOO)	Ga[6](P[5,5]P[3,5,5]P[3x5])(N[6]C[6a]C[6])2(OS)	S(OGa[6])(CF3)(O)2	O(Ga[6]P[5,5]N[6]2)(SCOO)	Ga[6](P[5,5]P[3,5,5]P[3x5])(N[6]C[6a]C[6])2(OS){1|Ga<4>,2|C<4>,3|P<3>,5|C<3>}	S(OGa[6])(CF3)(O)2	143.4420	0.000	1	143.4420	0.000	1	143.4420	0.000	1	143.4420	0.000	1	137.1415	79.393	2	137.1415	79.393	2
893	943	992	0:SP3_SP-NON_SP3	O	Ga[6]	P	4:4:	3:3:2:1:	2:2:2:1:	Ga[6]-4:P-4:	N[6]-3:N[6]-3:O-2:H-1:	O-2:O-2:O-2:O-1:	O(Ga[6]N[6]2H)(PO3)	Ga[6](N[6]C[6a]C[6])2(OP)(H)	P(OGa[6])(OC)2(O)	O(Ga[6]N[6]2H)(PO3)	Ga[6](N[6]C[6a]C[6])2(OP)(H){2|C<4>,5|C<3>}	P(OGa[6])(OC)2(O)	128.6130	0.371	2	128.6130	0.137	2	128.6130	0.137	2	128.6130	0.137	2	128.6130	0.137	2	128.6130	0.137	2
893	945	951	0:SP3_SP-NON_SP3	O	P	H	3:1:	2:1:1:	2:	P-3:H-1:	O-2:O-1:O-1:	O-2:	O(POO)(H)	P(OH)(O)2	H(OP)	O(POO)(H)	P(OH)(O)2	H(OP)	109.4880	0.025	2	109.4880	0.001	2	109.4880	0.001	2	109.4880	0.001	2	114.1463	29.335	4	114.1463	29.335	4
893	945	951	0:SP3_SP-NON_SP3	O	P	H	3:1:	2:2:2:	2:	P-3:H-1:	O-2:O-2:O-2:	O-2:	O(POO)(H)	P(OH)2(OO)	H(OP)	O(POO)(H)	P(OH)2(OO)	H(OP)	118.8045	1.098	2	118.8045	1.206	2	118.8045	1.206	2	118.8045	1.206	2	114.1463	29.335	4	114.1463	29.335	4
893	951	951	0:SP3_SP-NON_SP-NON	O	H	H	1:1:	2:	2:	H-1:H-1:	O-2:	O-2:	O(H)2	H(OH)	H(OH)	O(H)2	H(OH)	H(OH)	107.3912	8.484	29242	107.3912	71.978	29242	107.3912	71.978	29242	107.3912	71.978	29242	107.3912	71.978	29242	107.3912	71.978	29242
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	2:1:1:1:	S-4:H-1:	O-2:	O-2:O-1:O-1:O-1:	O(SO3)(H)	H(OS)	S(OH)(O)3	O(SO3)(H)	H(OS)	S(OH)(O)3	109.6896	3.181	163	109.6896	10.119	163	109.6896	10.119	163	109.6896	10.119	163	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	2:2:1:1:	S-4:H-1:	O-2:	O-2:O-2:O-1:O-1:	O(SO3)(H)	H(OS)	S(OCu)(OH)(O)2	O(SO3)(H)	H(OS)	S(OCu)(OH)(O)2	114.4500	0.000	1	114.4500	0.000	1	110.8397	9.790	3	110.8397	9.790	3	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	2:2:1:1:	S-4:H-1:	O-2:	O-2:O-2:O-1:O-1:	O(SO3)(H)	H(OS)	S(OH)2(O)2	O(SO3)(H)	H(OS)	S(OH)2(O)2	109.0345	0.169	2	109.0345	0.029	2	110.8397	9.790	3	110.8397	9.790	3	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	3:2:1:1:	S-4:H-1:	O-2:	C[5a]-3:O-2:O-1:O-1:	O(SC[5a]OO)(H)	H(OS)	S(C[5a]C[5a]S[5a])(OH)(O)2	O(SC[5a]OO)(H)	H(OS)	S(C[5a]C[5a]S[5a])(OH)(O)2	109.4620	0.000	1	109.4620	0.000	1	109.4620	0.000	1	109.4026	0.037	5	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	3:2:1:1:	S-4:H-1:	O-2:	C[6a]-3:O-2:O-1:O-1:	O(SC[6a]OO)(H)	H(OS)	S(C[6a]C[6a]2)(OH)(O)2	O(SC[6a]OO)(H)	H(OS)	S(C[6a]C[6a]2)(OH)(O)2	109.3877	0.219	4	109.3877	0.048	4	109.3877	0.048	4	109.4026	0.037	5	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	3:3:2:1:	S-4:H-1:	O-2:	C[6a]-3:N[3]-3:O-2:O-1:	O(SC[6a]N[3]O)(H)	H(OS)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	O(SC[6a]N[3]O)(H)	H(OS)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	95.6449	0.000	1	95.6449	0.000	1	95.6449	0.000	1	95.6449	0.000	1	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	3:4:3:2:	S-4:H-1:	O-2:	C[6a]-3:C-4:N-3:O-2:	O(SC[6a]CN)(H)	H(OS)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	O(SC[6a]CN)(H)	H(OS)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	109.4670	0.000	2	109.4670	0.000	2	109.4670	0.000	2	109.4670	0.000	2	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	4:2:1:1:	S-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(H)	H(OS)	S(CCHH)(OH)(O)2	O(SCOO)(H)	H(OS)	S(CCHH)(OH)(O)2	108.8455	0.373	2	108.8455	0.139	2	114.9503	62.528	10	114.9503	62.528	10	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	4:2:1:1:	S-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(H)	H(OS)	S(CF3)(OH)(O)2	O(SCOO)(H)	H(OS)	S(CF3)(OH)(O)2	117.4769	8.301	7	117.4769	68.900	7	114.9503	62.528	10	114.9503	62.528	10	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	4:2:1:1:	S-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(SCOO)(H)	H(OS)	S(CH3)(OH)(O)2	O(SCOO)(H)	H(OS)	S(CH3)(OH)(O)2	109.4740	0.000	1	109.4740	0.000	1	114.9503	62.528	10	114.9503	62.528	10	109.9032	14.551	186	109.9032	14.551	186
893	951	952	0:SP3_SP-NON_SP3	O	H	S	4:1:	2:	4:3:2:2:	S-4:H-1:	O-2:	C-4:C[6a]-3:O-2:O-2:	O(SC[6a]CO)(H)	H(OS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	O(SC[6a]CO)(H)	H(OS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	109.4885	0.036	2	109.4885	0.001	2	109.4885	0.001	2	109.4885	0.001	2	109.9032	14.551	186	109.9032	14.551	186
893	951	953	0:SP3_SP-NON_SP-NON	O	H	I	2:1:	2:	3:2:	I-2:H-1:	O-2:	C[6a]-3:O-2:	O(IC[6a])(H)	H(OI)	I(C[6a]C[6a]2)(OH)	O(IC[6a])(H)	H(OI)	I(C[6a]C[6a]2)(OH)	106.0363	4.326	7	106.0363	18.715	7	106.0363	18.715	7	106.0363	18.715	7	106.0363	18.715	7	106.0363	18.715	7
893	951	955	0:SP3_SP-NON_SP3	O	H	P[5]	4:1:	2:	2:2:2:1:	P[5]-4:H-1:	O-2:	O[5]-2:O[5]-2:O-2:O-1:	O(P[5]O[5]2O)(H)	H(OP[5])	P[5](O[5]C[5])2(OH)(O)	O(P[5]O[5]2O)(H)	H(OP[5])	P[5](O[5]C[5])2(OH)(O){4|C<4>}	120.6730	0.000	1	120.6730	0.000	1	120.6730	0.000	1	120.6730	0.000	1	114.5902	25.573	5	114.5902	25.573	5
893	951	955	0:SP3_SP-NON_SP3	O	H	P[5]	4:1:	2:	3:2:2:1:	P[5]-4:H-1:	O-2:	C[5]-3:O[5]-2:O-2:O-1:	O(P[5]C[5]O[5]O)(H)	H(OP[5])	P[5](C[5]C[5]2)(O[5]C[5])(OH)(O)	O(P[5]C[5]O[5]O)(H)	H(OP[5])	P[5](C[5]C[5]2)(O[5]C[5])(OH)(O){1|Br<1>,1|P<4>,3|C<3>}	109.4390	0.000	1	109.4390	0.000	1	109.4390	0.000	1	109.4390	0.000	1	114.5902	25.573	5	114.5902	25.573	5
893	951	955	0:SP3_SP-NON_SP3	O	H	P[5]	4:1:	2:	4:4:2:1:	P[5]-4:H-1:	O-2:	C[5,6]-4:C[5]-4:O-2:O-1:	O(P[5]C[5,6]C[5]O)(H)	H(OP[5])	P[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CO)(OH)(O)	O(P[5]C[5,6]C[5]O)(H)	H(OP[5])	P[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CO)(OH)(O){2|C<4>,5|H<1>}	118.0220	0.000	1	118.0220	0.000	1	118.0220	0.000	1	113.7380	36.705	2	114.5902	25.573	5	114.5902	25.573	5
893	951	955	0:SP3_SP-NON_SP3	O	H	P[5]	4:1:	2:	4:4:2:1:	P[5]-4:H-1:	O-2:	C[5]-4:C[5]-4:O-2:O-1:	O(P[5]C[5]2O)(H)	H(OP[5])	P[5](C[5]C[6a]C[5]H)2(OH)(O)	O(P[5]C[5]2O)(H)	H(OP[5])	P[5](C[5]C[6a]C[5]H)2(OH)(O){4|C<3>,4|H<1>}	109.4540	0.000	1	109.4540	0.000	1	109.4540	0.000	1	113.7380	36.705	2	114.5902	25.573	5	114.5902	25.573	5
893	951	955	0:SP3_SP-NON_SP3	O	H	P[5]	4:1:	2:	4:4:3:2:	P[5]-4:H-1:	O-2:	C[5]-4:C[5]-4:C[6a]-3:O-2:	O(P[5]C[6a]C[5]2)(H)	H(OP[5])	P[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(OH)	O(P[5]C[6a]C[5]2)(H)	H(OP[5])	P[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(OH){2|C<3>,2|C<4>,2|H<1>}	115.3630	0.000	1	115.3630	0.000	1	115.3630	0.000	1	115.3630	0.000	1	114.5902	25.573	5	114.5902	25.573	5
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	2:1:1:	N-3:H-1:	O-2:	O-2:O-1:O-1:	O(NOO)(H)	H(ON)	N(OH)(O)2	O(NOO)(H)	H(ON)	N(OH)(O)2	105.3292	5.451	23	105.3292	29.714	23	105.3292	29.714	23	105.3292	29.714	23	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CCC)(OH)(H)	O(NCH)(H)	H(ON)	N(CCC)(OH)(H)	107.2380	0.000	1	107.2380	0.000	1	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CCN)(OH)(H)	O(NCH)(H)	H(ON)	N(CCN)(OH)(H)	106.8220	3.677	2	106.8220	13.520	2	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CCO)(OH)(H)	O(NCH)(H)	H(ON)	N(CCO)(OH)(H)	108.6893	1.315	7	108.6893	1.730	7	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CC[5a]H)(OH)(H)	O(NCH)(H)	H(ON)	N(CC[5a]H)(OH)(H)	109.4700	0.000	1	109.4700	0.000	1	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CC[6]O)(OH)(H)	O(NCH)(H)	H(ON)	N(CC[6]O)(OH)(H)	106.5455	4.150	2	106.5455	17.223	2	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CC[6a]H)(OH)(H)	O(NCH)(H)	H(ON)	N(CC[6a]H)(OH)(H)	104.5750	0.000	1	104.5750	0.000	1	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CC[6a]N)(OH)(H)	O(NCH)(H)	H(ON)	N(CC[6a]N)(OH)(H)	109.4640	0.000	1	109.4640	0.000	1	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CC[6a]O)(OH)(H)	O(NCH)(H)	H(ON)	N(CC[6a]O)(OH)(H)	106.3424	3.405	16	106.3424	11.597	16	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CNN)(OH)(H)	O(NCH)(H)	H(ON)	N(CNN)(OH)(H)	109.5390	0.000	1	109.5390	0.000	1	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CNO)(OH)(H)	O(NCH)(H)	H(ON)	N(CNO)(OH)(H)	104.8437	2.021	3	104.8437	4.083	3	106.9673	8.502	35	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C[6]-3:O-2:H-1:	O(NC[6]H)(H)	H(ON)	N(C[6]C[5,6]C[6])(OH)(H)	O(NC[6]H)(H)	H(ON)	N(C[6]C[5,6]C[6])(OH)(H)	109.4890	0.011	2	109.4890	0.000	2	109.4890	0.000	2	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C[6]-3:O-2:O-1:	O(NC[6]O)(H)	H(ON)	N(C[6]C[6]2)(OH)(O)	O(NC[6]O)(H)	H(ON)	N(C[6]C[6]2)(OH)(O)	109.4070	0.000	1	109.4070	0.000	1	109.4070	0.000	1	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C[6a]-3:O-2:H-1:	O(NC[6a]H)(H)	H(ON)	N(C[6a]C[6a]2)(OH)(H)	O(NC[6a]H)(H)	H(ON)	N(C[6a]C[6a]2)(OH)(H)	107.5890	3.281	3	107.5890	10.768	3	107.5890	10.768	3	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C[6a]-3:O-2:O-1:	O(NC[6a]O)(H)	H(ON)	N(C[6a]C[6a]2)(OH)(O)	O(NC[6a]O)(H)	H(ON)	N(C[6a]C[6a]2)(OH)(O)	109.4842	0.039	5	109.4842	0.002	5	109.4842	0.002	5	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	N-3:O-2:O-1:	O(NNO)(H)	H(ON)	N(NCC)(OH)(O)	O(NNO)(H)	H(ON)	N(NCC)(OH)(O)	69.0929	0.000	1	69.0929	0.000	1	69.0929	0.000	1	106.6281	38.939	47	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:2:2:	N-3:H-1:	O-2:	C[6a]-3:O-2:O-2:	O(NC[6a]O)(H)	H(ON)	N(C[6a]C[6a]2)(OH)2	O(NC[6a]O)(H)	H(ON)	N(C[6a]C[6a]2)(OH)2	109.4562	0.038	5	109.4562	0.001	5	109.4562	0.001	5	109.4562	0.001	5	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:3:2:	N-3:H-1:	O-2:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CCO)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CCO)(OH)	109.4790	0.000	1	109.4790	0.000	1	105.7728	34.450	8	105.5587	30.557	9	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:3:2:	N-3:H-1:	O-2:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC[6a]O)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC[6a]O)(OH)	103.6353	6.711	5	103.6353	45.033	5	105.7728	34.450	8	105.5587	30.557	9	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:3:2:	N-3:H-1:	O-2:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CHN)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CHN)(OH)	109.0720	0.000	1	109.0720	0.000	1	105.7728	34.450	8	105.5587	30.557	9	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:3:2:	N-3:H-1:	O-2:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(COO)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(COO)(OH)	109.4550	0.000	1	109.4550	0.000	1	105.7728	34.450	8	105.5587	30.557	9	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:3:2:	N-3:H-1:	O-2:	C[6a]-3:C[6a]-3:O-2:	O(NC[6a]2)(H)	H(ON)	N(C[6a]C[6a]2)2(OH)	O(NC[6a]2)(H)	H(ON)	N(C[6a]C[6a]2)2(OH)	103.8460	0.000	1	103.8460	0.000	1	103.8460	0.000	1	105.5587	30.557	9	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[4a]-3:C[6]-4:O-2:	O(NC[4a]C[6])(H)	H(ON)	N(C[4a]C[4a]2)(C[6]C[6]2H)(OH)	O(NC[4a]C[6])(H)	H(ON)	N(C[4a]C[4a]2)(C[6]C[6]2H)(OH)	109.4610	0.000	1	109.4610	0.000	1	109.4610	0.000	1	108.1955	8.189	11	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[5a]-3:C-4:O-2:	O(NC[5a]C)(H)	H(ON)	N(C[5a]C[5a]2)(CC3)(OH)	O(NC[5a]C)(H)	H(ON)	N(C[5a]C[5a]2)(CC3)(OH)	102.4125	0.349	2	102.4125	0.122	2	102.4125	0.122	2	108.1955	8.189	11	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[6a]-3:C-4:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC3)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC3)(OH)	109.4859	0.050	7	109.4859	0.002	7	109.4859	0.002	7	108.1955	8.189	11	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[6a]-3:C[6]-4:O-2:	O(NC[6a]C[6])(H)	H(ON)	N(C[6a]C[6a]2)(C[6]C[6]2H)(OH)	O(NC[6a]C[6])(H)	H(ON)	N(C[6a]C[6a]2)(C[6]C[6]2H)(OH)	109.4630	0.000	1	109.4630	0.000	1	109.4630	0.000	1	108.1955	8.189	11	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	C[3x6]-4:O-2:H-1:	O(NC[3x6]H)(H)	H(ON)	N(C[3x6]C[3x6]C[6,6]2)(OH)(H)	O(NC[3x6]H)(H)	H(ON)	N(C[3x6]C[3x6]C[6,6]2)(OH)(H)	109.4750	0.000	1	109.4750	0.000	1	109.4750	0.000	1	109.4365	0.003	2	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	C[5,5]-4:O-2:O-1:	O(NC[5,5]O)(H)	H(ON)	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	O(NC[5,5]O)(H)	H(ON)	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	109.3980	0.000	1	109.3980	0.000	1	109.3980	0.000	1	109.4365	0.003	2	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C-4:C-3:O-2:	O(NCC)(H)	H(ON)	N(CCHH)(CCO)(OH)	O(NCC)(H)	H(ON)	N(CCHH)(CCO)(OH)	104.9260	6.246	5	104.9260	39.008	5	106.5157	21.317	11	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C-4:C-3:O-2:	O(NCC)(H)	H(ON)	N(CC[5a]CH)(CNO)(OH)	O(NCC)(H)	H(ON)	N(CC[5a]CH)(CNO)(OH)	109.6490	0.000	1	109.6490	0.000	1	106.5157	21.317	11	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C-4:C-3:O-2:	O(NCC)(H)	H(ON)	N(CC[5a]CH)(COO)(OH)	O(NCC)(H)	H(ON)	N(CC[5a]CH)(COO)(OH)	109.4745	0.005	2	109.4745	0.000	2	106.5157	21.317	11	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C-4:C-3:O-2:	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CC[6a]O)(OH)	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CC[6a]O)(OH)	104.4770	0.106	2	104.4770	0.011	2	106.5157	21.317	11	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C-4:C-3:O-2:	O(NCC)(H)	H(ON)	N(CH3)(CCO)(OH)	O(NCC)(H)	H(ON)	N(CH3)(CCO)(OH)	109.4910	0.000	1	109.4910	0.000	1	106.5157	21.317	11	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5,6]-4:C[6a]-3:O-2:	O(NC[5,6]C[6a])(H)	H(ON)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	O(NC[5,6]C[6a])(H)	H(ON)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	109.4990	0.000	1	109.4990	0.000	1	109.4990	0.000	1	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C-3:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CCO)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CCO)(OH)	101.0410	0.000	1	101.0410	0.000	1	104.4345	4.236	6	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C-3:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CNO)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CNO)(OH)	105.2730	0.000	1	105.2730	0.000	1	104.4345	4.236	6	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C-3:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(COO)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(COO)(OH)	103.6310	0.000	1	103.6310	0.000	1	104.4345	4.236	6	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C-3:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2H)(CCO)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2H)(CCO)(OH)	104.9870	0.000	1	104.9870	0.000	1	104.4345	4.236	6	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C-3:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2H)(COO)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2H)(COO)(OH)	105.8375	2.019	2	105.8375	4.076	2	104.4345	4.236	6	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP2	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[6]-4:C-3:O-2:	O(NC[6]C)(H)	H(ON)	N(C[6]C[6]2C)(CNO)(OH)	O(NC[6]C)(H)	H(ON)	N(C[6]C[6]2C)(CNO)(OH)	109.4080	0.037	2	109.4080	0.001	2	109.4080	0.001	2	106.3297	15.015	20	106.5557	27.496	117	106.5557	27.496	117
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	2:1:1:	N-3:H-1:	O-2:	O-2:H-1:H-1:	O(NHH)(H)	H(ON)	N(OH)(H)2	O(NHH)(H)	H(ON)	N(OH)(H)2	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CC[6a]O)(OH)(H)	O(NCH)(H)	H(ON)	N(CC[6a]O)(OH)(H)	106.2440	4.552	2	106.2440	20.724	2	104.6227	10.769	4	105.1994	18.273	7	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C-3:O-2:H-1:	O(NCH)(H)	H(ON)	N(CNO)(OH)(H)	O(NCH)(H)	H(ON)	N(CNO)(OH)(H)	103.0015	1.034	2	103.0015	1.070	2	104.6227	10.769	4	105.1994	18.273	7	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:2:1:	N-3:H-1:	O-2:	C[6a]-3:O-2:H-1:	O(NC[6a]H)(H)	H(ON)	N(C[6a]C[6a]2)(OH)(H)	O(NC[6a]H)(H)	H(ON)	N(C[6a]C[6a]2)(OH)(H)	105.9682	6.092	3	105.9682	37.114	3	105.9682	37.114	3	105.1994	18.273	7	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:3:2:	N-3:H-1:	O-2:	C[6a]-3:C-3:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(COO)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(COO)(OH)	109.4705	0.009	2	109.4705	0.000	2	109.4705	0.000	2	109.4705	0.000	2	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[4a]-3:C-4:O-2:	O(NC[4a]C)(H)	H(ON)	N(C[4a]C[4a]2)(CCCH)(OH)	O(NC[4a]C)(H)	H(ON)	N(C[4a]C[4a]2)(CCCH)(OH)	109.4870	0.000	1	109.4870	0.000	1	109.4870	0.000	1	108.5962	7.090	18	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[5a]-3:C-4:O-2:	O(NC[5a]C)(H)	H(ON)	N(C[5a]C[5a]2)(CC3)(OH)	O(NC[5a]C)(H)	H(ON)	N(C[5a]C[5a]2)(CC3)(OH)	104.0850	0.000	1	104.0850	0.000	1	104.0850	0.000	1	108.5962	7.090	18	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[6a]-3:C-4:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC3)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC3)(OH)	109.4647	0.038	12	109.4647	0.001	12	108.8224	6.571	16	108.5962	7.090	18	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[6a]-3:C-4:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CCCH)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CCCH)(OH)	109.3970	0.000	1	109.3970	0.000	1	108.8224	6.571	16	108.5962	7.090	18	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[6a]-3:C-4:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC[6a]CC)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC[6a]CC)(OH)	109.5410	0.000	1	109.5410	0.000	1	108.8224	6.571	16	108.5962	7.090	18	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[6a]-3:C-4:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC[6a]CH)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]2)(CC[6a]CH)(OH)	109.4330	0.000	1	109.4330	0.000	1	108.8224	6.571	16	108.5962	7.090	18	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	3:4:2:	N-3:H-1:	O-2:	C[6a]-3:C-4:O-2:	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]N[6a])(CC3)(OH)	O(NC[6a]C)(H)	H(ON)	N(C[6a]C[6a]N[6a])(CC3)(OH)	99.2110	0.000	1	99.2110	0.000	1	108.8224	6.571	16	108.5962	7.090	18	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	C-4:O-2:H-1:	O(NCH)(H)	H(ON)	N(CC3)(OH)(H)	O(NCH)(H)	H(ON)	N(CC3)(OH)(H)	99.2713	0.343	2	99.2713	0.118	2	102.6766	34.845	3	102.5923	10.227	13	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	C-4:O-2:H-1:	O(NCH)(H)	H(ON)	N(CCCH)(OH)(H)	O(NCH)(H)	H(ON)	N(CCCH)(OH)(H)	109.4870	0.000	1	109.4870	0.000	1	102.6766	34.845	3	102.5923	10.227	13	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	C[4]-4:O-2:H-1:	O(NC[4]H)(H)	H(ON)	N(C[4]C[4]2C)(OH)(H)	O(NC[4]H)(H)	H(ON)	N(C[4]C[4]2C)(OH)(H)	101.4460	0.000	1	101.4460	0.000	1	101.4460	0.000	1	102.5923	10.227	13	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	C[5]-4:O-2:H-1:	O(NC[5]H)(H)	H(ON)	N(C[5]C[5]2C)(OH)(H)	O(NC[5]H)(H)	H(ON)	N(C[5]C[5]2C)(OH)(H)	104.3370	0.000	1	104.3370	0.000	1	104.3370	0.000	1	102.5923	10.227	13	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	C[6]-4:O-2:H-1:	O(NC[6]H)(H)	H(ON)	N(C[6]C[6]2C)(OH)(H)	O(NC[6]H)(H)	H(ON)	N(C[6]C[6]2C)(OH)(H)	101.9192	2.164	6	101.9192	4.683	6	101.9192	4.683	6	102.5923	10.227	13	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	P-4:O-2:H-1:	O(NHP)(H)	H(ON)	N(PC[6a]2O)(OH)(H)	O(NHP)(H)	H(ON)	N(PC[6a]2O)(OH)(H)	101.2330	0.000	1	101.2330	0.000	1	101.2330	0.000	1	102.5923	10.227	13	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:2:1:	N-3:H-1:	O-2:	S-4:O-2:H-1:	O(NHS)(H)	H(ON)	N(SC[6a]OO)(OH)(H)	O(NHS)(H)	H(ON)	N(SC[6a]OO)(OH)(H)	107.1390	0.000	1	107.1390	0.000	1	107.1390	0.000	1	102.5923	10.227	13	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C-4:C-3:O-2:	O(NCC)(H)	H(ON)	N(CC[5a]CH)(CNO)(OH)	O(NCC)(H)	H(ON)	N(CC[5a]CH)(CNO)(OH)	109.5390	0.000	1	109.5390	0.000	1	108.0565	4.396	2	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C-4:C-3:O-2:	O(NCC)(H)	H(ON)	N(CH3)(CNS)(OH)	O(NCC)(H)	H(ON)	N(CH3)(CNS)(OH)	106.5740	0.000	1	106.5740	0.000	1	108.0565	4.396	2	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5,6]-4:C[6a]-3:O-2:	O(NC[5,6]C[6a])(H)	H(ON)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	O(NC[5,6]C[6a])(H)	H(ON)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	109.4710	0.000	1	109.4710	0.000	1	109.4710	0.000	1	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C-3:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CCO)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CCO)(OH)	105.8930	0.000	1	105.8930	0.000	1	105.4475	0.397	2	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C-3:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CNO)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]2C)(CNO)(OH)	105.0020	0.000	1	105.0020	0.000	1	105.4475	0.397	2	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[5]-4:C[6a]-3:O-2:	O(NC[6a]C[5])(H)	H(ON)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	O(NC[6a]C[5])(H)	H(ON)	N(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OH)	96.0238	12.564	2	96.0238	157.860	2	96.0238	157.860	2	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[6]-4:C-3:O-2:	O(NC[6]C)(H)	H(ON)	N(C[6]C[6]2H)(COO)(OH)	O(NC[6]C)(H)	H(ON)	N(C[6]C[6]2H)(COO)(OH)	108.2780	0.000	1	108.2780	0.000	1	108.2780	0.000	1	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:3:2:	N-3:H-1:	O-2:	C[6]-4:C[6a]-3:O-2:	O(NC[6a]C[6])(H)	H(ON)	N(C[6]C[5a,6]C[6]H)(C[6a]C[6a]2)(OH)	O(NC[6a]C[6])(H)	H(ON)	N(C[6]C[5a,6]C[6]H)(C[6a]C[6a]2)(OH)	103.6740	0.000	1	103.6740	0.000	1	103.6740	0.000	1	104.4976	46.638	9	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CCHH)(CH3)(OH)	O(NCC)(H)	H(ON)	N(CCHH)(CH3)(OH)	99.0803	0.000	1	99.0803	0.000	1	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CCHH)2(OH)	O(NCC)(H)	H(ON)	N(CCHH)2(OH)	103.7903	1.226	3	103.7903	1.504	3	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	O(NCC)(H)	H(ON)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	108.3147	2.444	3	108.3147	5.974	3	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CC[6a]CH)(CCCH)(OH)	O(NCC)(H)	H(ON)	N(CC[6a]CH)(CCCH)(OH)	95.0276	10.045	4	95.0276	100.901	4	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CC[6a]CH)(CC[6a]HH)(OH)	O(NCC)(H)	H(ON)	N(CC[6a]CH)(CC[6a]HH)(OH)	109.4695	0.076	4	109.4695	0.006	4	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CCCH)(OH)	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CCCH)(OH)	109.5480	0.000	1	109.5480	0.000	1	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CC[5]CH)(OH)	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CC[5]CH)(OH)	109.5290	0.000	1	109.5290	0.000	1	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CC[6]CH)(OH)	O(NCC)(H)	H(ON)	N(CC[6a]HH)(CC[6]CH)(OH)	103.4950	0.000	1	103.4950	0.000	1	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C-4:C-4:O-2:	O(NCC)(H)	H(ON)	N(CHHS)2(OH)	O(NCC)(H)	H(ON)	N(CHHS)2(OH)	98.7298	0.000	1	98.7298	0.000	1	103.9308	51.601	19	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C[5]-4:C-4:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	102.5480	0.000	1	102.5480	0.000	1	104.9493	18.156	3	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C[5]-4:C-4:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	109.8690	0.000	1	109.8690	0.000	1	104.9493	18.156	3	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C[5]-4:C-4:O-2:	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]O[5]H)(CCHH)(OH)	O(NC[5]C)(H)	H(ON)	N(C[5]C[5]O[5]H)(CCHH)(OH)	102.4310	0.000	1	102.4310	0.000	1	104.9493	18.156	3	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	4:4:2:	N-3:H-1:	O-2:	C[6]-4:C-4:O-2:	O(NC[6]C)(H)	H(ON)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(OH)	O(NC[6]C)(H)	H(ON)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(OH)	106.3910	0.000	1	106.3910	0.000	1	106.3910	0.000	1	104.1706	44.226	23	105.3650	28.976	74	105.3650	28.976	74
893	951	956	0:SP3_SP-NON_SP3	O	H	N	3:1:	2:	5:2:1:	N-3:H-1:	O-2:	C[3x3,4,3x5,14x6]-5:O-2:H-1:	O(NC[3x3,4,3x5,14x6]H)(H)	H(ON)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	O(NC[3x3,4,3x5,14x6]H)(H)	H(ON)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	104.1600	0.000	1	104.1600	0.000	1	104.1600	0.000	1	104.1600	0.000	1	105.3650	28.976	74	105.3650	28.976	74
893	951	971	0:SP3_SP-NON_SP-NON	O	H	I	3:1:	2:	2:1:1:	I-3:H-1:	O-2:	O-2:O-1:O-1:	O(IOO)(H)	H(OI)	I(OH)(O)2	O(IOO)(H)	H(OI)	I(OH)(O)2	109.5110	0.000	1	109.5110	0.000	1	109.5110	0.000	1	109.5110	0.000	1	108.6615	1.443	2	108.6615	1.443	2
893	951	971	0:SP3_SP-NON_SP-NON	O	H	I	3:1:	2:	3:2:1:	I-3:H-1:	O-2:	C[6a]-3:O-2:O-1:	O(IC[6a]O)(H)	H(OI)	I(C[6a]C[6a]2)(OH)(O)	O(IC[6a]O)(H)	H(OI)	I(C[6a]C[6a]2)(OH)(O)	107.8120	0.000	1	107.8120	0.000	1	107.8120	0.000	1	107.8120	0.000	1	108.6615	1.443	2	108.6615	1.443	2
893	951	983	0:SP3_SP-NON_SP1	O	H	C	2:1:	2:	2:1:	C-2:H-1:	O-2:	O-2:H-1:	O(CH)(H)	H(OC)	C(OH)(H)	O(CH)(H)	H(OC)	C(OH)(H)	89.4885	27.899	2	89.4885	778.352	2	89.4885	778.352	2	89.4885	778.352	2	105.3480	179.138	9	105.3480	179.138	9
893	951	983	0:SP3_SP-NON_SP1	O	H	C	2:1:	2:	3:2:	C-2:H-1:	O-2:	C-3:O-2:	O(CC)(H)	H(OC)	C(CC[6]N)(OH)	O(CC)(H)	H(OC)	C(CC[6]N)(OH)	109.4600	0.000	1	109.4600	0.000	1	109.4600	0.000	1	110.4497	3.132	3	105.3480	179.138	9	105.3480	179.138	9
893	951	983	0:SP3_SP-NON_SP1	O	H	C	2:1:	2:	3:2:	C-2:H-1:	O-2:	C[6]-3:O-2:	O(CC[6])(H)	H(OC)	C(C[6]C[6]2)(OH)	O(CC[6])(H)	H(OC)	C(C[6]C[6]2)(OH)	109.3960	0.000	1	109.3960	0.000	1	109.3960	0.000	1	110.4497	3.132	3	105.3480	179.138	9	105.3480	179.138	9
893	951	983	0:SP3_SP-NON_SP1	O	H	C	2:1:	2:	3:2:	C-2:H-1:	O-2:	N-3:O-2:	O(CN)(H)	H(OC)	C(NCC)(OH)	O(CN)(H)	H(OC)	C(NCC)(OH)	112.4930	0.000	1	112.4930	0.000	1	112.4930	0.000	1	110.4497	3.132	3	105.3480	179.138	9	105.3480	179.138	9
893	951	983	0:SP3_SP-NON_SP1	O	H	C	2:1:	2:	4:2:	C-2:H-1:	O-2:	C-4:O-2:	O(CC)(H)	H(OC)	C(CCCN)(OH)	O(CC)(H)	H(OC)	C(CCCN)(OH)	109.4870	0.000	1	109.4870	0.000	1	109.4870	0.000	1	109.4515	0.001	4	105.3480	179.138	9	105.3480	179.138	9
893	951	983	0:SP3_SP-NON_SP1	O	H	C	2:1:	2:	4:2:	C-2:H-1:	O-2:	C[5]-4:O-2:	O(CC[5])(H)	H(OC)	C(C[5]C[5]O[5]H)(OH)	O(CC[5])(H)	H(OC)	C(C[5]C[5]O[5]H)(OH)	109.4397	0.032	3	109.4397	0.001	3	109.4397	0.001	3	109.4515	0.001	4	105.3480	179.138	9	105.3480	179.138	9
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:1:1:1:	P-4:H-1:	O-2:	O-2:Br-1:Br-1:Br-1:	O(PBr3)(H)	H(OP)	P(OH)(Br)3	O(PBr3)(H)	H(OP)	P(OH)(Br)3	119.7900	0.000	1	119.7900	0.000	1	119.7900	0.000	1	114.1407	13.179	61	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:1:1:1:	P-4:H-1:	O-2:	O-2:F-1:O-1:O-1:	O(PFOO)(H)	H(OP)	P(OH)(F)(O)2	O(PFOO)(H)	H(OP)	P(OH)(F)(O)2	110.7880	1.368	3	110.7880	1.871	3	110.7880	1.871	3	114.1407	13.179	61	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:1:1:1:	P-4:H-1:	O-2:	O-2:H-1:O-1:O-1:	O(PHOO)(H)	H(OP)	P(OH)(H)(O)2	O(PHOO)(H)	H(OP)	P(OH)(H)(O)2	115.0759	2.907	29	115.0759	8.452	29	115.0759	8.452	29	114.1407	13.179	61	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:1:1:1:	P-4:H-1:	O-2:	O-2:O-1:O-1:O-1:	O(PO3)(H)	H(OP)	P(OH)(O)3	O(PO3)(H)	H(OP)	P(OH)(O)3	113.3295	4.041	28	113.3295	16.331	28	113.3295	16.331	28	114.1407	13.179	61	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:1:1:	P-4:H-1:	O-2:	O-2:O-2:H-1:O-1:	O(PHOO)(H)	H(OP)	P(OC[6a])(OH)(H)(O)	O(PHOO)(H)	H(OP)	P(OC[6a])(OH)(H)(O)	120.9950	0.000	1	120.9950	0.000	1	120.9950	0.000	1	112.4688	17.299	486	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:1:1:	P-4:H-1:	O-2:	O-2:O-2:O-1:O-1:	O(PO3)(H)	H(OP)	P(OC)(OH)(O)2	O(PO3)(H)	H(OP)	P(OC)(OH)(O)2	110.7885	2.991	24	110.7885	8.948	24	112.4457	17.233	482	112.4688	17.299	486	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:1:1:	P-4:H-1:	O-2:	O-2:O-2:O-1:O-1:	O(PO3)(H)	H(OP)	P(OC[6a])(OH)(O)2	O(PO3)(H)	H(OP)	P(OC[6a])(OH)(O)2	112.6852	3.142	18	112.6852	9.870	18	112.4457	17.233	482	112.4688	17.299	486	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:1:1:	P-4:H-1:	O-2:	O-2:O-2:O-1:O-1:	O(PO3)(H)	H(OP)	P(OH)(OP)(O)2	O(PO3)(H)	H(OP)	P(OH)(OP)(O)2	110.7979	2.901	33	110.7979	8.414	33	112.4457	17.233	482	112.4688	17.299	486	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:1:1:	P-4:H-1:	O-2:	O-2:O-2:O-1:O-1:	O(PO3)(H)	H(OP)	P(OH)2(O)2	O(PO3)(H)	H(OP)	P(OH)2(O)2	112.6664	4.289	407	112.6664	18.399	407	112.4457	17.233	482	112.4688	17.299	486	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:1:1:	P-4:H-1:	O-2:	O-2:O-2:O-1:S-1:	O(POOS)(H)	H(OP)	P(OH)2(O)(S)	O(POOS)(H)	H(OP)	P(OH)2(O)(S)	113.3440	3.596	3	113.3440	12.930	3	113.3440	12.930	3	112.4688	17.299	486	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC)(OH)2(O)	O(PO3)(H)	H(OP)	P(OC)(OH)2(O)	109.4543	0.018	4	109.4543	0.000	4	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC)2(OH)(O)	O(PO3)(H)	H(OP)	P(OC)2(OH)(O)	108.7520	0.000	1	108.7520	0.000	1	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC[5])(OC)(OH)(O)	O(PO3)(H)	H(OP)	P(OC[5])(OC)(OH)(O)	119.4870	0.000	1	119.4870	0.000	1	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC[6a])(OC)(OH)(O)	O(PO3)(H)	H(OP)	P(OC[6a])(OC)(OH)(O)	116.3530	2.373	2	116.3530	5.631	2	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC[6a])(OCo)(OH)(O)	O(PO3)(H)	H(OP)	P(OC[6a])(OCo)(OH)(O)	113.8520	0.000	1	113.8520	0.000	1	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC[6a])(OH)2(O)	O(PO3)(H)	H(OP)	P(OC[6a])(OH)2(O)	112.3035	3.873	26	112.3035	15.000	26	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC[6a])(OMg)(OH)(O)	O(PO3)(H)	H(OP)	P(OC[6a])(OMg)(OH)(O)	114.7850	7.512	2	114.7850	56.435	2	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OC[6a])2(OH)(O)	O(PO3)(H)	H(OP)	P(OC[6a])2(OH)(O)	113.7304	7.922	17	113.7304	62.766	17	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OCd)(OH)2(O)	O(PO3)(H)	H(OP)	P(OCd)(OH)2(O)	115.1005	2.385	2	115.1005	5.689	2	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OCo)(OH)(OP)(O)	O(PO3)(H)	H(OP)	P(OCo)(OH)(OP)(O)	110.1459	2.266	13	110.1459	5.135	13	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OCo)(OH)2(O)	O(PO3)(H)	H(OP)	P(OCo)(OH)2(O)	109.4735	0.008	2	109.4735	0.000	2	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OH)(OP)2(O)	O(PO3)(H)	H(OP)	P(OH)(OP)2(O)	115.1330	7.985	2	115.1330	63.755	2	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OH)2(OP)(O)	O(PO3)(H)	H(OP)	P(OH)2(OP)(O)	118.8810	4.520	2	118.8810	20.429	2	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OH)3(O)	O(PO3)(H)	H(OP)	P(OH)3(O)	113.7954	4.840	88	113.7954	23.424	88	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OMn)(OH)(OP)(O)	O(PO3)(H)	H(OP)	P(OMn)(OH)(OP)(O)	109.4780	0.035	3	109.4780	0.001	3	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OMn)2(OH)(O)	O(PO3)(H)	H(OP)	P(OMn)2(OH)(O)	113.5180	0.000	1	113.5180	0.000	1	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OMo)2(OH)(O)	O(PO3)(H)	H(OP)	P(OMo)2(OH)(O)	110.6074	5.073	8	110.6074	25.739	8	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(ONi)(OH)(OP)(O)	O(PO3)(H)	H(OP)	P(ONi)(OH)(OP)(O)	110.2762	1.350	6	110.2762	1.823	6	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(ONi)(OH)2(O)	O(PO3)(H)	H(OP)	P(ONi)(OH)2(O)	113.4065	1.787	4	113.4065	3.194	4	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OZn)(OH)(OP)(O)	O(PO3)(H)	H(OP)	P(OZn)(OH)(OP)(O)	112.3680	2.483	2	112.3680	6.167	2	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:1:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-1:	O(PO3)(H)	H(OP)	P(OZn)2(OH)(O)	O(PO3)(H)	H(OP)	P(OZn)2(OH)(O)	117.4360	4.037	9	117.4360	16.300	9	113.1751	24.111	196	113.1751	24.111	196	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(OC[6a])(OSn)2(OH)	O(PO3)(H)	H(OP)	P(OC[6a])(OSn)2(OH)	109.5920	0.127	2	109.5920	0.016	2	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(OC[6a])2(OH)2	O(PO3)(H)	H(OP)	P(OC[6a])2(OH)2	129.2910	6.139	2	129.2910	37.689	2	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(OCo)2(OH)(OP)	O(PO3)(H)	H(OP)	P(OCo)2(OH)(OP)	109.4600	0.000	1	109.4600	0.000	1	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(OCo)2(OH)2	O(PO3)(H)	H(OP)	P(OCo)2(OH)2	109.5000	0.025	2	109.5000	0.001	2	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(OMn)2(OH)(OP)	O(PO3)(H)	H(OP)	P(OMn)2(OH)(OP)	109.4510	0.000	1	109.4510	0.000	1	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(OMn)2(OH)2	O(PO3)(H)	H(OP)	P(OMn)2(OH)2	116.7290	0.000	1	116.7290	0.000	1	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(ONi)2(OH)(OP)	O(PO3)(H)	H(OP)	P(ONi)2(OH)(OP)	109.4900	0.000	1	109.4900	0.000	1	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:2:2:	P-4:H-1:	O-2:	O-2:O-2:O-2:O-2:	O(PO3)(H)	H(OP)	P(OZn)2(OH)2	O(PO3)(H)	H(OP)	P(OZn)2(OH)2	109.4750	0.000	1	109.4750	0.000	1	113.7610	67.364	11	113.7610	67.364	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:2:4:2:	P-4:H-1:	O-2:	O-2:O-2:C-4:O-2:	O(PCOO)(H)	H(OP)	P(OIn[5])2(CC3)(OH)	O(PCOO)(H)	H(OP)	P(OIn[5])2(CC3)(OH)	125.7280	0.000	1	125.7280	0.000	1	125.7280	0.000	1	125.7280	0.000	1	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:4:2:1:	P-4:H-1:	O-2:	O-2:C-4:O-2:O-1:	O(PCOO)(H)	H(OP)	P(OC[6a])(CCCO)(OH)(O)	O(PCOO)(H)	H(OP)	P(OC[6a])(CCCO)(OH)(O)	114.9335	1.576	2	114.9335	2.484	2	113.0790	11.560	3	113.0790	11.560	3	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	2:4:2:1:	P-4:H-1:	O-2:	O-2:C-4:O-2:O-1:	O(PCOO)(H)	H(OP)	P(OIn[5])(CC3)(OH)(O)	O(PCOO)(H)	H(OP)	P(OIn[5])(CC3)(OH)(O)	109.3700	0.000	1	109.3700	0.000	1	113.0790	11.560	3	113.0790	11.560	3	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C-3:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCP)(OH)(O)2	110.4800	0.000	1	110.4800	0.000	1	112.6250	33.446	4	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C-3:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CHN)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CHN)(OH)(O)2	121.2640	0.000	1	121.2640	0.000	1	112.6250	33.446	4	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C-3:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CNN)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CNN)(OH)(O)2	109.2780	0.000	1	109.2780	0.000	1	112.6250	33.446	4	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C-3:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(COO)(OH)(O)2	O(PCOO)(H)	H(OP)	P(COO)(OH)(O)2	109.4780	0.000	1	109.4780	0.000	1	112.6250	33.446	4	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C[6]-3:O-2:O-1:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2)(OH)(O)2	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2)(OH)(O)2	113.3370	3.818	5	113.3370	14.577	5	111.2233	9.927	11	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C[6]-3:O-2:O-1:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6])(OH)(O)2	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6])(OH)(O)2	109.4618	0.029	6	109.4618	0.001	6	111.2233	9.927	11	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:H-1:O-1:	O(PC[6a]HO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)(H)(O)	O(PC[6a]HO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)(H)(O)	108.6275	1.869	2	108.6275	3.493	2	108.6275	3.493	2	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-1:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a,6a]C[6a])(OH)(O)2	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a,6a]C[6a])(OH)(O)2	116.8810	3.531	3	116.8810	12.466	3	111.2473	12.482	39	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:1:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-1:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)(O)2	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)(O)2	110.7778	3.145	36	110.7778	9.892	36	111.2473	12.482	39	111.2474	12.704	56	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C-3:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CNO)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CNO)(OH)2(O)	121.3365	9.520	2	121.3365	90.626	2	121.3365	90.626	2	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6]-3:O-2:O-2:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2)(OH)2(O)	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2)(OH)2(O)	111.3007	4.447	21	111.3007	19.774	21	111.5539	20.243	22	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6]-3:O-2:O-2:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6])(OCo)(OH)(O)	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6])(OCo)(OH)(O)	116.8700	0.000	1	116.8700	0.000	1	111.5539	20.243	22	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a,6a]C[6a])(OCu)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a,6a]C[6a])(OCu)(OH)(O)	111.9600	2.379	4	111.9600	5.658	4	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a,6a]C[6a])(OH)2(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a,6a]C[6a])(OH)2(O)	113.9321	6.278	14	113.9321	39.417	14	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OC[6a])(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OC[6a])(OH)(O)	111.1680	0.000	1	111.1680	0.000	1	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCd)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCd)(OH)(O)	109.4990	0.000	1	109.4990	0.000	1	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCu)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCu)(OH)(O)	109.4715	0.062	2	109.4715	0.004	2	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)(OP)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)(OP)(O)	111.2366	5.297	9	111.2366	28.059	9	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)2(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OH)2(O)	111.9573	4.302	38	111.9573	18.503	38	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OMn)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OMn)(OH)(O)	109.5280	0.000	1	109.5280	0.000	1	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(ONi)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(ONi)(OH)(O)	109.4550	0.000	1	109.4550	0.000	1	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OPd)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OPd)(OH)(O)	109.4790	0.000	1	109.4790	0.000	1	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OSn)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OSn)(OH)(O)	117.3900	10.633	2	117.3900	113.071	2	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OZn)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OZn)(OH)(O)	109.4590	0.000	1	109.4590	0.000	1	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]N[6a])(OH)2(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]N[6a])(OH)2(O)	113.3505	0.161	2	113.3505	0.026	2	112.1741	22.549	77	112.2204	24.056	101	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:2:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-2:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCd)(OH)2	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCd)(OH)2	109.4480	0.011	2	109.4480	0.000	2	110.7948	8.613	5	110.7948	8.613	5	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:2:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-2:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCu)2(OH)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCu)2(OH)	116.0440	0.000	1	116.0440	0.000	1	110.7948	8.613	5	110.7948	8.613	5	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:2:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-2:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OMn)2(OH)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OMn)2(OH)	109.4810	0.000	1	109.4810	0.000	1	110.7948	8.613	5	110.7948	8.613	5	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:2:2:2:	P-4:H-1:	O-2:	C[6a]-3:O-2:O-2:O-2:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OZn)2(OH)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OZn)2(OH)	109.5530	0.000	1	109.5530	0.000	1	110.7948	8.613	5	110.7948	8.613	5	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:2:1:	P-4:H-1:	O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(PC[6a]2O)(H)	H(OP)	P(C[6a]C[6a]2)2(OH)(O)	O(PC[6a]2O)(H)	H(OP)	P(C[6a]C[6a]2)2(OH)(O)	110.6690	1.735	2	110.6690	3.011	2	110.6690	3.011	2	110.0667	1.487	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:2:1:	P-4:H-1:	O-2:	C[6a]-3:O-3:O-2:O-1:	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCd2)(OH)(O)	O(PC[6a]OO)(H)	H(OP)	P(C[6a]C[6a]2)(OCd2)(OH)(O)	109.4520	0.000	1	109.4520	0.000	1	109.4520	0.000	1	110.0667	1.487	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:2:1:	P-4:H-1:	O-2:	C[6a]-3:Se-3:O-2:O-1:	O(PC[6a]SeO)(H)	H(OP)	P(C[6a]C[6a]2)(SeCu2)(OH)(O)	O(PC[6a]SeO)(H)	H(OP)	P(C[6a]C[6a]2)(SeCu2)(OH)(O)	109.4770	0.000	1	109.4770	0.000	1	109.4770	0.000	1	110.0667	1.487	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:2:2:	P-4:H-1:	O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(PC[6a]2O)(H)	H(OP)	P(C[6a]C[6a]2)2(OCu)(OH)	O(PC[6a]2O)(H)	H(OP)	P(C[6a]C[6a]2)2(OCu)(OH)	109.5240	0.000	1	109.5240	0.000	1	113.1685	26.565	2	112.2165	11.170	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:2:2:	P-4:H-1:	O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(PC[6a]2O)(H)	H(OP)	P(C[6a]C[6a]2)2(OLi)(OH)	O(PC[6a]2O)(H)	H(OP)	P(C[6a]C[6a]2)2(OLi)(OH)	116.8130	0.000	1	116.8130	0.000	1	113.1685	26.565	2	112.2165	11.170	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:2:2:	P-4:H-1:	O-2:	O-3:O-3:O-2:O-2:	O(PO3)(H)	H(OP)	P(OMo2)2(OMo)(OH)	O(PO3)(H)	H(OP)	P(OMo2)2(OMo)(OH)	111.2645	1.822	2	111.2645	3.320	2	111.2645	3.320	2	112.2165	11.170	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:3:2:	P-4:H-1:	O-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	O(PC[6a]3)(H)	H(OP)	P(C[6a]C[6a]2)3(OH)	O(PC[6a]3)(H)	H(OP)	P(C[6a]C[6a]2)3(OH)	109.5080	0.000	1	109.5080	0.000	1	109.5080	0.000	1	109.4243	0.011	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:3:2:	P-4:H-1:	O-2:	C[6a]-3:Se-3:Se-3:O-2:	O(PC[6a]Se2)(H)	H(OP)	P(C[6a]C[6a]2)(SeCu2)2(OH)	O(PC[6a]Se2)(H)	H(OP)	P(C[6a]C[6a]2)(SeCu2)2(OH)	109.4610	0.000	1	109.4610	0.000	1	109.4610	0.000	1	109.4243	0.011	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:3:2:	P-4:H-1:	O-2:	O-3:O-3:O-3:O-2:	O(PO3)(H)	H(OP)	P(OMo2)3(OH)	O(PO3)(H)	H(OP)	P(OMo2)3(OH)	109.3640	0.130	2	109.3640	0.017	2	109.3640	0.017	2	109.4243	0.011	4	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:4:2:	P-4:H-1:	O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	O(PC[6a]2C)(H)	H(OP)	P(C[6a]C[6a]2)2(CCHH)(OH)	O(PC[6a]2C)(H)	H(OP)	P(C[6a]C[6a]2)2(CCHH)(OH)	111.9651	11.050	3	111.9651	122.105	3	118.4328	139.863	5	116.9414	125.237	6	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:4:2:	P-4:H-1:	O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	O(PC[6a]2C)(H)	H(OP)	P(C[6a]C[6a]2)2(CHHP)(OH)	O(PC[6a]2C)(H)	H(OP)	P(C[6a]C[6a]2)2(CHHP)(OH)	128.1345	1.225	2	128.1345	1.502	2	118.4328	139.863	5	116.9414	125.237	6	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:3:4:2:	P-4:H-1:	O-2:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	O(PC[6a]2C[5])(H)	H(OP)	P(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	O(PC[6a]2C[5])(H)	H(OP)	P(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	109.4840	0.000	1	109.4840	0.000	1	109.4840	0.000	1	116.9414	125.237	6	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:4:2:1:	P-4:H-1:	O-2:	C[5a]-3:C-4:O-2:O-1:	O(PC[5a]CO)(H)	H(OP)	P(C[5a]C[5a]N[5a])(CC3)(OH)(O)	O(PC[5a]CO)(H)	H(OP)	P(C[5a]C[5a]N[5a])(CC3)(OH)(O)	109.4360	0.000	1	109.4360	0.000	1	109.4360	0.000	1	112.6642	14.709	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:4:2:1:	P-4:H-1:	O-2:	C[6a]-3:C-4:O-2:O-1:	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CCHH)(OH)(O)	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CCHH)(OH)(O)	114.5263	2.773	4	114.5263	7.688	4	112.9870	15.070	10	112.6642	14.709	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:4:2:1:	P-4:H-1:	O-2:	C[6a]-3:C-4:O-2:O-1:	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CC[6a]HH)(OH)(O)	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CC[6a]HH)(OH)(O)	120.2740	0.000	1	120.2740	0.000	1	112.9870	15.070	10	112.6642	14.709	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:4:2:1:	P-4:H-1:	O-2:	C[6a]-3:C-4:O-2:O-1:	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CH3)(OH)(O)	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CH3)(OH)(O)	113.6250	0.000	1	113.6250	0.000	1	112.9870	15.070	10	112.6642	14.709	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:4:2:1:	P-4:H-1:	O-2:	C[6a]-3:C-4:O-2:O-1:	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CN[6]HH)(OH)(O)	O(PC[6a]CO)(H)	H(OP)	P(C[6a]C[6a]2)(CN[6]HH)(OH)(O)	109.4665	0.023	4	109.4665	0.001	4	112.9870	15.070	10	112.6642	14.709	11	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:4:4:2:	P-4:H-1:	O-2:	C[5]-3:C-4:C-4:O-2:	O(PC[5]CC)(H)	H(OP)	P(C[5]C[5]2)(CH3)2(OH)	O(PC[5]CC)(H)	H(OP)	P(C[5]C[5]2)(CH3)2(OH)	113.7980	0.000	1	113.7980	0.000	1	113.7980	0.000	1	111.6275	9.422	2	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	3:4:4:2:	P-4:H-1:	O-2:	C[6a]-3:C[6]-4:B-4:O-2:	O(PC[6a]C[6]B)(H)	H(OP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(OH)	O(PC[6a]C[6]B)(H)	H(OP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(OH)	109.4570	0.000	1	109.4570	0.000	1	109.4570	0.000	1	111.6275	9.422	2	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:Cl-1:O-1:	O(PClCO)(H)	H(OP)	P(CSi2H)(OH)(Cl)(O)	O(PClCO)(H)	H(OP)	P(CSi2H)(OH)(Cl)(O)	109.8550	0.000	1	109.8550	0.000	1	109.8550	0.000	1	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:H-1:O-1:	O(PCHO)(H)	H(OP)	P(CCHH)(OH)(H)(O)	O(PCHO)(H)	H(OP)	P(CCHH)(OH)(H)(O)	120.7470	0.000	1	120.7470	0.000	1	117.8577	25.796	4	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:H-1:O-1:	O(PCHO)(H)	H(OP)	P(CHHN)(OH)(H)(O)	O(PCHO)(H)	H(OP)	P(CHHN)(OH)(H)(O)	117.7355	7.875	2	117.7355	62.016	2	117.8577	25.796	4	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:H-1:O-1:	O(PCHO)(H)	H(OP)	P(CHHP)(OH)(H)(O)	O(PCHO)(H)	H(OP)	P(CHHP)(OH)(H)(O)	115.2130	0.000	1	115.2130	0.000	1	117.8577	25.796	4	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC3)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC3)(OH)(O)2	110.3027	2.810	11	110.3027	7.895	11	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCCH)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCCH)(OH)(O)2	109.4390	0.000	1	109.4390	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCFF)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCFF)(OH)(O)2	115.1610	0.000	1	115.1610	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCHH)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCHH)(OH)(O)2	111.2176	3.308	40	111.2176	10.943	40	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCHN)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCHN)(OH)(O)2	115.7140	6.754	4	115.7140	45.615	4	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCHP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCHP)(OH)(O)2	113.7525	2.170	2	113.7525	4.709	2	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCNP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCNP)(OH)(O)2	113.7176	4.706	42	113.7176	22.147	42	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CCOP)(OH)(O)2	112.4222	4.799	30	112.4222	23.035	30	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[3]NP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[3]NP)(OH)(O)2	114.8960	6.357	2	114.8960	40.410	2	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[4]OP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[4]OP)(OH)(O)2	109.4720	0.000	1	109.4720	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[5]OP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[5]OP)(OH)(O)2	109.4360	0.000	1	109.4360	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[6]CH)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[6]CH)(OH)(O)2	111.0350	0.000	1	111.0350	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[6]HH)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[6]HH)(OH)(O)2	114.4820	0.000	1	114.4820	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[6]HO)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[6]HO)(OH)(O)2	115.4370	0.000	1	115.4370	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]CH)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[6a]CH)(OH)(O)2	109.4375	0.057	2	109.4375	0.003	2	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OH)(O)2	112.4623	4.493	25	112.4623	20.185	25	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CH3)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CH3)(OH)(O)2	117.9950	0.000	1	117.9950	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CHHN)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CHHN)(OH)(O)2	111.4213	3.406	44	111.4213	11.599	44	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CHHP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CHHP)(OH)(O)2	117.6415	3.770	2	117.6415	14.210	2	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CHNP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CHNP)(OH)(O)2	112.0961	3.692	16	112.0961	13.632	16	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CHPS)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CHPS)(OH)(O)2	114.4030	0.000	1	114.4030	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CN[5]HP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CN[5]HP)(OH)(O)2	114.8560	0.000	1	114.8560	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CN[6]HH)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CN[6]HH)(OH)(O)2	111.6593	1.538	4	111.6593	2.365	4	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C-4:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CN[6]HP)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CN[6]HP)(OH)(O)2	109.4700	0.000	1	109.4700	0.000	1	112.2579	16.764	235	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C[5]-4:O-2:O-1:O-1:	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]2N)(OH)(O)2	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]2N)(OH)(O)2	110.2120	0.000	1	110.2120	0.000	1	112.1530	2.088	4	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C[5]-4:O-2:O-1:O-1:	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]N[5]P)(OH)(O)2	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]N[5]P)(OH)(O)2	112.8000	0.788	3	112.8000	0.621	3	112.1530	2.088	4	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C[6]-4:O-2:O-1:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2H)(OH)(O)2	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2H)(OH)(O)2	109.4510	0.000	1	109.4510	0.000	1	109.4370	0.034	7	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	C[6]-4:O-2:O-1:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6]H)(OH)(O)2	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6]H)(OH)(O)2	109.4347	0.202	6	109.4347	0.041	6	109.4370	0.034	7	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:1:1:	P-4:H-1:	O-2:	P-4:O-2:O-1:O-1:	O(POOP)(H)	H(OP)	P(PO3)(OH)(O)2	O(POOP)(H)	H(OP)	P(PO3)(OH)(O)2	112.5032	3.194	14	112.5032	10.203	14	112.5032	10.203	14	112.2702	16.390	265	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC3)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC3)(OH)2(O)	109.4697	0.023	3	109.4697	0.001	3	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC3)(OMn)(OH)(O)	O(PCOO)(H)	H(OP)	P(CC3)(OMn)(OH)(O)	110.7130	2.208	3	110.7130	4.873	3	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCHH)(OC)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCHH)(OC)(OH)(O)	109.4050	0.000	1	109.4050	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCHH)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CCHH)(OH)2(O)	111.8307	3.788	57	111.8307	14.345	57	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCHH)(OMn)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCHH)(OMn)(OH)(O)	109.4830	0.000	1	109.4830	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCHH)(OZn)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCHH)(OZn)(OH)(O)	113.9066	14.456	5	113.9066	208.977	5	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCHP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CCHP)(OH)2(O)	117.1163	3.257	4	117.1163	10.608	4	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCNP)(OCu)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCNP)(OCu)(OH)(O)	109.4620	0.030	2	109.4620	0.001	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCNP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CCNP)(OH)2(O)	115.9768	5.146	12	115.9768	26.477	12	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCNP)(ONi)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCNP)(ONi)(OH)(O)	117.1493	4.053	3	117.1493	16.424	3	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(OCo)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCOP)(OCo)(OH)(O)	110.6944	2.615	5	110.6944	6.839	5	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(OCu)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCOP)(OCu)(OH)(O)	110.1500	2.502	6	110.1500	6.261	6	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CCOP)(OH)2(O)	114.7258	7.025	32	114.7258	49.346	32	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(OMg)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCOP)(OMg)(OH)(O)	109.4607	0.040	6	109.4607	0.002	6	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(OMn)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCOP)(OMn)(OH)(O)	111.1285	4.041	2	111.1285	16.331	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(ONi)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCOP)(ONi)(OH)(O)	111.1433	3.266	11	111.1433	10.670	11	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CCOP)(OZn)(OH)(O)	O(PCOO)(H)	H(OP)	P(CCOP)(OZn)(OH)(O)	114.8802	3.965	5	114.8802	15.723	5	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[4]OP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[4]OP)(OH)2(O)	109.4620	0.000	1	109.4620	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[5]OP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[5]OP)(OH)2(O)	109.4645	0.022	2	109.4645	0.000	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[5a]HH)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[5a]HH)(OH)2(O)	117.9560	6.043	4	117.9560	36.517	4	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6]HH)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[6]HH)(OH)2(O)	113.0105	6.173	6	113.0105	38.106	6	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]3)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[6a]3)(OH)2(O)	113.7170	6.307	4	113.7170	39.772	4	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]CH)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[6a]CH)(OH)2(O)	113.6605	0.937	2	113.6605	0.878	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OC)(OH)(O)	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OC)(OH)(O)	109.1535	0.446	2	109.1535	0.199	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCd)(OH)(O)	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCd)(OH)(O)	109.4900	0.000	1	109.4900	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCu)(OH)(O)	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCu)(OH)(O)	107.4030	0.000	1	107.4030	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OH)2(O)	113.1063	4.500	39	113.1063	20.254	39	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(ONi)(OH)(O)	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(ONi)(OH)(O)	112.7390	5.711	3	112.7390	32.611	3	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]HN)(OC)(OH)(O)	O(PCOO)(H)	H(OP)	P(CC[6a]HN)(OC)(OH)(O)	112.4290	0.000	1	112.4290	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CC[6a]OP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CC[6a]OP)(OH)2(O)	112.5852	4.036	9	112.5852	16.286	9	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CH3)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CH3)(OH)2(O)	115.3255	3.280	6	115.3255	10.757	6	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CH3)(OSn)(OH)(O)	O(PCOO)(H)	H(OP)	P(CH3)(OSn)(OH)(O)	120.6442	2.398	4	120.6442	5.752	4	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHN)(OCo)(OH)(O)	O(PCOO)(H)	H(OP)	P(CHHN)(OCo)(OH)(O)	104.8415	0.204	2	104.8415	0.042	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHN)(OCu)(OH)(O)	O(PCOO)(H)	H(OP)	P(CHHN)(OCu)(OH)(O)	111.7910	0.000	1	111.7910	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHN)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CHHN)(OH)2(O)	113.2456	5.983	12	113.2456	35.798	12	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHN)(ONi)(OH)(O)	O(PCOO)(H)	H(OP)	P(CHHN)(ONi)(OH)(O)	109.5130	0.000	1	109.5130	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHN)(OZn)(OH)(O)	O(PCOO)(H)	H(OP)	P(CHHN)(OZn)(OH)(O)	115.9410	0.000	1	115.9410	0.000	1	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHP)(OC)(OH)(O)	O(PCOO)(H)	H(OP)	P(CHHP)(OC)(OH)(O)	109.4745	0.023	2	109.4745	0.001	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CHHP)(OH)2(O)	117.5830	3.246	4	117.5830	10.536	4	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHNP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CHNP)(OH)2(O)	111.5743	3.264	25	111.5743	10.656	25	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHPS)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CHPS)(OH)2(O)	117.0155	0.842	2	117.0155	0.709	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CN[5]HH)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CN[5]HH)(OH)2(O)	109.4850	0.027	2	109.4850	0.001	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CN[5]HP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CN[5]HP)(OH)2(O)	115.0145	3.724	2	115.0145	13.871	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CN[6]HH)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CN[6]HH)(OH)2(O)	117.1735	7.570	2	117.1735	57.299	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CN[6]HP)(OH)2(O)	O(PCOO)(H)	H(OP)	P(CN[6]HP)(OH)2(O)	109.4950	0.023	2	109.4950	0.001	2	112.8957	25.421	301	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C[5]-4:O-2:O-2:O-1:	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]2C)(OH)2(O)	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]2C)(OH)2(O)	114.9160	0.341	2	114.9160	0.116	2	114.4799	11.557	10	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C[5]-4:O-2:O-2:O-1:	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]2Fe)(OH)2(O)	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]2Fe)(OH)2(O)	109.4370	0.042	2	109.4370	0.002	2	114.4799	11.557	10	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C[5]-4:O-2:O-2:O-1:	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]N[5]P)(OH)2(O)	O(PC[5]OO)(H)	H(OP)	P(C[5]C[5]N[5]P)(OH)2(O)	116.0155	2.775	6	116.0155	7.702	6	114.4799	11.557	10	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C[6]-4:O-2:O-2:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2H)(OH)2(O)	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]2H)(OH)2(O)	113.8110	0.000	1	113.8110	0.000	1	110.9737	6.062	3	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	C[6]-4:O-2:O-2:O-1:	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6]H)(OH)2(O)	O(PC[6]OO)(H)	H(OP)	P(C[6]C[6]N[6]H)(OH)2(O)	109.5550	0.218	2	109.5550	0.047	2	110.9737	6.062	3	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:1:	P-4:H-1:	O-2:	P-4:O-2:O-2:O-1:	O(POOP)(H)	H(OP)	P(PO3)(OH)2(O)	O(POOP)(H)	H(OP)	P(PO3)(OH)2(O)	111.2225	3.673	20	111.2225	13.492	20	111.2225	13.492	20	112.8257	24.292	334	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CC3)(OFe)2(OH)	O(PCOO)(H)	H(OP)	P(CC3)(OFe)2(OH)	109.3470	0.000	1	109.3470	0.000	1	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CC3)(OMn)2(OH)	O(PCOO)(H)	H(OP)	P(CC3)(OMn)2(OH)	112.9215	4.850	2	112.9215	23.523	2	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CC3)(OSn)2(OH)	O(PCOO)(H)	H(OP)	P(CC3)(OSn)2(OH)	117.2950	0.000	1	117.2950	0.000	1	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CCHH)(OCu)2(OH)	O(PCOO)(H)	H(OP)	P(CCHH)(OCu)2(OH)	115.2960	8.207	2	115.2960	67.350	2	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CCHH)(OZn)(OH)2	O(PCOO)(H)	H(OP)	P(CCHH)(OZn)(OH)2	126.1425	11.501	4	126.1425	132.283	4	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CCOP)(OCo)(OH)2	O(PCOO)(H)	H(OP)	P(CCOP)(OCo)(OH)2	109.2137	0.165	3	109.2137	0.027	3	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CCOP)(ONi)(OH)2	O(PCOO)(H)	H(OP)	P(CCOP)(ONi)(OH)2	109.3792	0.302	4	109.3792	0.091	4	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CCOP)(ONi)2(OH)	O(PCOO)(H)	H(OP)	P(CCOP)(ONi)2(OH)	109.3820	0.000	1	109.3820	0.000	1	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CCOP)(OZn)2(OH)	O(PCOO)(H)	H(OP)	P(CCOP)(OZn)2(OH)	109.5500	0.000	1	109.5500	0.000	1	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCd)(OH)2	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCd)(OH)2	109.4665	0.059	2	109.4665	0.003	2	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCu)2(OH)	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OCu)2(OH)	110.4540	1.442	2	110.4540	2.081	2	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OH)3	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(OH)3	117.6560	4.471	3	117.6560	19.993	3	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:2:2:2:	P-4:H-1:	O-2:	C-4:O-2:O-2:O-2:	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(ONi)(OH)2	O(PCOO)(H)	H(OP)	P(CC[6a]HH)(ONi)(OH)2	109.4640	0.019	4	109.4640	0.000	4	113.4134	52.816	30	113.4134	52.816	30	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:3:2:1:	P-4:H-1:	O-2:	C-4:O-3:O-2:O-1:	O(PCOO)(H)	H(OP)	P(CHHN)(OLi2)(OH)(O)	O(PCOO)(H)	H(OP)	P(CHHN)(OLi2)(OH)(O)	114.3800	0.000	1	114.3800	0.000	1	114.3800	0.000	1	113.5860	1.261	2	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:3:2:1:	P-4:H-1:	O-2:	C[5]-4:C[6a]-3:O-2:O-1:	O(PC[6a]C[5]O)(H)	H(OP)	P(C[5]C[5,6a]2H)(C[6a]C[6a]2)(OH)(O)	O(PC[6a]C[5]O)(H)	H(OP)	P(C[5]C[5,6a]2H)(C[6a]C[6a]2)(OH)(O)	112.7920	0.000	1	112.7920	0.000	1	112.7920	0.000	1	113.5860	1.261	2	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:3:3:2:	P-4:H-1:	O-2:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	O(PC[6a]2C[5])(H)	H(OP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(OH)	O(PC[6a]2C[5])(H)	H(OP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(OH)	124.8970	0.000	1	124.8970	0.000	1	124.8970	0.000	1	124.8970	0.000	1	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:4:2:1:	P-4:H-1:	O-2:	C-4:C-4:O-2:O-1:	O(PCCO)(H)	H(OP)	P(CCHH)(CH3)(OH)(O)	O(PCCO)(H)	H(OP)	P(CCHH)(CH3)(OH)(O)	118.1100	0.933	2	118.1100	0.871	2	115.2293	25.330	3	115.2293	25.330	3	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:4:2:1:	P-4:H-1:	O-2:	C-4:C-4:O-2:O-1:	O(PCCO)(H)	H(OP)	P(CC[6a]HH)(CH3)(OH)(O)	O(PCCO)(H)	H(OP)	P(CC[6a]HH)(CH3)(OH)(O)	109.4680	0.000	1	109.4680	0.000	1	115.2293	25.330	3	115.2293	25.330	3	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	4:4:4:2:	P-4:H-1:	O-2:	C-4:C-4:C-4:O-2:	O(PC3)(H)	H(OP)	P(CCHH)(CH3)2(OH)	O(PC3)(H)	H(OP)	P(CCHH)(CH3)2(OH)	122.4540	0.000	1	122.4540	0.000	1	122.4540	0.000	1	122.4540	0.000	1	112.6592	21.169	1588	112.6592	21.169	1588
893	951	992	0:SP3_SP-NON_SP3	O	H	P	4:1:	2:	5:2:1:1:	P-4:H-1:	O-2:	C-5:O-2:O-1:O-1:	O(PCOO)(H)	H(OP)	P(CH3N)(OH)(O)2	O(PCOO)(H)	H(OP)	P(CH3N)(OH)(O)2	114.6660	0.000	1	114.6660	0.000	1	114.6660	0.000	1	114.6660	0.000	1	112.6592	21.169	1588	112.6592	21.169	1588
893	951	999	0:SP3_SP-NON_SP3	O	H	N[5]	4:1:	2:	4:4:4:2:	N[5]-4:H-1:	O-2:	C[5,5]-4:C[5]-4:C-4:O-2:	O(N[5]C[5,5]C[5]C)(H)	H(ON[5])	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)(OH)	O(N[5]C[5,5]C[5]C)(H)	H(ON[5])	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)(OH){2|C<3>,2|C<4>,2|H<1>}	109.4860	0.010	2	109.4860	0.000	2	109.4860	0.000	2	109.4860	0.000	2	109.4860	0.000	2	109.4860	0.000	2
893	952	956	0:SP3_SP3_SP3	O	S	N	3:4:	2:1:1:1:	3:2:1:	N-3:S-4:	O-2:O-1:O-1:O-1:	C[5]-3:O-2:H-1:	O(NC[5]H)(SO3)	S(ON)(O)3	N(C[5]N[5]2)(OS)(H)	O(NC[5]H)(SO3)	S(ON)(O)3	N(C[5]N[5]2)(OS)(H)	108.9200	0.000	2	108.9200	0.000	2	108.9200	0.000	2	108.9200	0.000	2	109.8812	4.717	4	109.8812	4.717	4
893	952	956	0:SP3_SP3_SP3	O	S	N	4:3:	3:2:1:1:	3:2:1:	S-4:N-3:	C[6a]-3:O-2:O-1:O-1:	C-3:O-2:H-1:	O(SC[6a]OO)(NCH)	S(C[6a]C[6a]2)(ON)(O)2	N(COO)(OS)(H)	O(SC[6a]OO)(NCH)	S(C[6a]C[6a]2)(ON)(O)2	N(COO)(OS)(H)	108.5560	0.000	1	108.5560	0.000	1	108.5560	0.000	1	108.5560	0.000	1	109.8812	4.717	4	109.8812	4.717	4
893	952	956	0:SP3_SP3_SP3	O	S	N	4:3:	3:2:1:1:	4:4:2:	S-4:N-3:	C[6a]-3:O-2:O-1:O-1:	S-4:S-4:O-2:	O(SC[6a]OO)(NSS)	S(C[6a]C[6a]2)(ON)(O)2	N(SC[6a]OO)2(OS)	O(SC[6a]OO)(NSS)	S(C[6a]C[6a]2)(ON)(O)2	N(SC[6a]OO)2(OS)	113.1290	0.000	1	113.1290	0.000	1	113.1290	0.000	1	113.1290	0.000	1	109.8812	4.717	4	109.8812	4.717	4
893	952	971	0:SP3_SP-NON_SP3	O	S	I	3:4:	2:1:1:1:	3:2:2:	I-3:S-4:	O-2:O-1:O-1:O-1:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(SO3)	S(OI)(O)3	I(C[6a]C[6a]2)(OI)(OS)	O(IC[6a]O)(SO3)	S(OI)(O)3	I(C[6a]C[6a]2)(OI)(OS)	122.3470	0.000	1	122.3470	0.000	1	122.3470	0.000	1	122.3470	0.000	1	122.3470	0.000	1	122.3470	0.000	1
893	952	983	0:SP3_SP1_SP3	O	S	C	4:2:	3:2:1:1:	3:2:	S-4:C-2:	C[6]-3:O-2:O-1:O-1:	C[5]-3:O-2:	O(SC[6]OO)(CC[5])	S(C[6]C[6]2)(OC)(O)2	C(C[5]C[5,6]N[5])(OS)	O(SC[6]OO)(CC[5])	S(C[6]C[6]2)(OC)(O)2	C(C[5]C[5,6]N[5])(OS)	115.8150	0.410	2	115.8150	0.168	2	115.8150	0.168	2	115.8150	0.168	2	115.8150	0.168	2	115.8150	0.168	2
893	952	984	0:SP3_SP-NON_SP3	O	S	Ga	4:4:	4:2:1:1:	3:2:2:1:	Ga-4:S-4:	C-4:O-2:O-1:O-1:	C[5]-3:O-2:O-2:H-1:	O(GaC[5]HO)(SCOO)	S(CF3)(OGa)(O)2	Ga(C[5]N[5]2)(OS)2(H)	O(GaC[5]HO)(SCOO)	S(CF3)(OGa)(O)2	Ga(C[5]N[5]2)(OS)2(H)	126.8735	2.345	2	126.8735	5.501	2	126.8735	5.501	2	126.8735	5.501	2	126.8735	5.501	2	126.8735	5.501	2
893	952	992	0:SP3_SP3_SP3	O	S	P	4:4:	4:2:1:1:	3:3:3:2:	P-4:S-4:	C-4:O-2:O-1:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	O(PC[6a]2C)(SCOO)	S(CF3)(OP)(O)2	P(C[6a]C[6a]2)2(CPP)(OS)	O(PC[6a]2C)(SCOO)	S(CF3)(OP)(O)2	P(C[6a]C[6a]2)2(CPP)(OS)	138.3950	0.000	1	138.3950	0.000	1	138.3950	0.000	1	138.3950	0.000	1	138.3950	0.000	1	138.3950	0.000	1
893	953	953	0:SP3_SP-NON_SP-NON	O	I	I	2:2:	3:2:	3:2:	I-2:I-2:	C[6a]-3:O-2:	C[6a]-3:O-2:	O(IC[6a])2	I(C[6a]C[6a]2)(OI)	I(C[6a]C[6a]2)(OI)	O(IC[6a])2	I(C[6a]C[6a]2)(OI)	I(C[6a]C[6a]2)(OI)	121.9832	6.509	5	121.9832	42.362	5	121.9832	42.362	5	121.9832	42.362	5	121.9832	42.362	5	121.9832	42.362	5
893	953	971	0:SP3_SP-NON_SP-NON	O	I	I	3:2:	3:2:	3:2:2:	I-3:I-2:	C[6a]-3:O-2:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(IC[6a])	I(C[6a]C[6a]2)(OI)	I(C[6a]C[6a]2)(OI)(OS)	O(IC[6a]O)(IC[6a])	I(C[6a]C[6a]2)(OI)	I(C[6a]C[6a]2)(OI)(OS)	118.5680	0.000	1	118.5680	0.000	1	118.3590	0.121	3	118.3590	0.121	3	118.3590	0.121	3	118.3590	0.121	3
893	953	971	0:SP3_SP-NON_SP-NON	O	I	I	3:2:	3:2:	3:2:2:	I-3:I-2:	C[6a]-3:O-2:	C[6a]-3:O-2:O-2:	O(IC[6a]O)(IC[6a])	I(C[6a]C[6a]2)(OI)	I(C[6a]C[6a]2)(OI)2	O(IC[6a]O)(IC[6a])	I(C[6a]C[6a]2)(OI)	I(C[6a]C[6a]2)(OI)2	118.2545	0.421	2	118.2545	0.177	2	118.3590	0.121	3	118.3590	0.121	3	118.3590	0.121	3	118.3590	0.121	3
893	955	955	0:SP3_SP3_SP3	O	P[5]	P[5]	4:4:	3:3:2:1:	3:3:2:1:	P[5]-4:P[5]-4:	C[5,6a]-3:C[5,6a]-3:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:O-2:O-1:	O(P[5]C[5,6a]2O)2	P[5](C[5,6a]C[5,6a]C[6a])2(OP[5])(O)	P[5](C[5,6a]C[5,6a]C[6a])2(OP[5])(O)	O(P[5]C[5,6a]2O)2	P[5](C[5,6a]C[5,6a]C[6a])2(OP[5])(O){2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])2(OP[5])(O){2|H<1>,4|C<3>}	124.0560	0.000	1	124.0560	0.000	1	124.0560	0.000	1	124.0560	0.000	1	124.0560	0.000	1	124.0560	0.000	1
893	956	956	0:SP3_SP2_SP2	O	N	N	3:3:	2:1:1:	2:1:1:	N-3:N-3:	O-2:O-1:O-1:	O-2:O-1:O-1:	O(NOO)2	N(ON)(O)2	N(ON)(O)2	O(NOO)2	N(ON)(O)2	N(ON)(O)2	173.9730	0.000	1	173.9730	0.000	1	173.9730	0.000	1	173.9730	0.000	1	173.9730	0.000	1	173.9730	0.000	1
893	956	984	0:SP3_SP-NON_SP2	O	N	Ga	4:3:	2:1:1:	2:2:2:2:	Ga-4:N-3:	O-2:O-1:O-1:	O-2:O-2:O-2:O-2:	O(GaO3)(NOO)	N(OGa)(O)2	Ga(ON)4	O(GaO3)(NOO)	N(OGa)(O)2	Ga(ON)4	109.8632	7.012	5	109.8632	49.169	5	109.8632	49.169	5	109.8632	49.169	5	109.8632	49.169	5	109.8632	49.169	5
893	956	992	0:SP3_SP2_SP3	O	N	P	4:3:	3:2:1:	3:3:2:1:	P-4:N-3:	C-3:O-2:H-1:	C[6a]-3:C[6a]-3:O-2:O-1:	O(PC[6a]2O)(NCH)	N(COO)(OP)(H)	P(C[6a]C[6a]2)2(ON)(O)	O(PC[6a]2O)(NCH)	N(COO)(OP)(H)	P(C[6a]C[6a]2)2(ON)(O)	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1
893	956	992	0:SP3_SP3_SP3	O	N	P	4:3:	3:2:1:	3:3:2:1:	P-4:N-3:	C-3:O-2:H-1:	C[6a]-3:C[6a]-3:O-2:O-1:	O(PC[6a]2O)(NCH)	N(COO)(OP)(H)	P(C[6a]C[6a]2)2(ON)(O)	O(PC[6a]2O)(NCH)	N(COO)(OP)(H)	P(C[6a]C[6a]2)2(ON)(O)	108.0620	0.535	2	108.0620	0.286	2	108.0620	0.286	2	108.0620	0.286	2	109.6403	7.616	3	109.6403	7.616	3
893	956	992	0:SP3_SP3_SP3	O	N	P	4:3:	4:3:2:	3:3:2:1:	P-4:N-3:	C-4:C-3:O-2:	C[6a]-3:C[6a]-3:O-2:O-1:	O(PC[6a]2O)(NCC)	N(CH3)(COO)(OP)	P(C[6a]C[6a]2)2(ON)(O)	O(PC[6a]2O)(NCC)	N(CH3)(COO)(OP)	P(C[6a]C[6a]2)2(ON)(O)	112.7970	0.000	1	112.7970	0.000	1	112.7970	0.000	1	112.7970	0.000	1	109.6403	7.616	3	109.6403	7.616	3
893	971	971	0:SP3_SP-NON_SP-NON	O	I	I	3:3:	3:2:2:	3:2:2:	I-3:I-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(IC[6a]O)2	I(C[6a]C[6a]2)(OC)(OI)	I(C[6a]C[6a]2)(OC)(OI)	O(IC[6a]O)2	I(C[6a]C[6a]2)(OC)(OI)	I(C[6a]C[6a]2)(OC)(OI)	120.2890	4.069	5	120.2890	16.555	5	118.9464	16.406	7	118.9464	16.406	7	118.9464	16.406	7	118.9464	16.406	7
893	971	971	0:SP3_SP-NON_SP-NON	O	I	I	3:3:	3:2:2:	3:2:2:	I-3:I-3:	C[6a]-3:O-2:O-2:	C[6a]-3:O-2:O-2:	O(IC[6a]O)2	I(C[6a]C[6a]2)(OI)2	I(C[6a]C[6a]2)(OI)2	O(IC[6a]O)2	I(C[6a]C[6a]2)(OI)2	I(C[6a]C[6a]2)(OI)2	115.5900	0.820	2	115.5900	0.673	2	118.9464	16.406	7	118.9464	16.406	7	118.9464	16.406	7	118.9464	16.406	7
893	983	983	0:SP3_SP1_SP1	O	C	C	2:2:	2:1:	2:1:	C-2:C-2:	O-2:C-1:	O-2:C-1:	O(CC)2	C(OC)(C)	C(OC)(C)	O(CC)2	C(OC)(C)	C(OC)(C)	152.5718	37.710	5	152.5718	1422.050	5	152.5718	1422.050	5	151.9249	1243.136	7	126.8772	750.967	20	126.8772	750.967	20
893	983	983	0:SP3_SP1_SP1	O	C	C	2:2:	2:1:	2:1:	C-2:C-2:	O-2:F-1:	O-2:H-1:	O(CF)(CH)	C(OC)(F)	C(OC)(H)	O(CF)(CH)	C(OC)(F)	C(OC)(H)	120.6150	0.000	1	120.6150	0.000	1	120.6150	0.000	1	151.9249	1243.136	7	126.8772	750.967	20	126.8772	750.967	20
893	983	983	0:SP3_SP1_SP1	O	C	C	2:2:	2:1:	2:1:	C-2:C-2:	O-2:O-1:	O-2:O-1:	O(CO)2	C(OC)(O)	C(OC)(O)	O(CO)2	C(OC)(O)	C(OC)(O)	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	151.9249	1243.136	7	126.8772	750.967	20	126.8772	750.967	20
893	983	983	0:SP3_SP1_SP1	O	C	C	2:2:	2:2:	2:2:	C-2:C-2:	C-2:O-2:	C-2:O-2:	O(CC)2	C(CO)(OC)	C(CO)(OC)	O(CC)2	C(CO)(OC)	C(CO)(OC)	113.0215	1.703	12	113.0215	2.902	12	113.0215	2.902	12	113.0215	2.902	12	126.8772	750.967	20	126.8772	750.967	20
893	983	983	0:SP3_SP1_SP1	O	C	C	2:2:	4:2:	2:2:	C-2:C-2:	C-4:O-2:	C-2:O-2:	O(CC)2	C(CHHO)(OC)	C(CO)(OC)	O(CC)2	C(CHHO)(OC)	C(CO)(OC)	117.8120	0.000	1	117.8120	0.000	1	117.8120	0.000	1	117.8120	0.000	1	126.8772	750.967	20	126.8772	750.967	20
893	984	992	0:SP3_SP-NON_SP3	O	Ga	P	4:4:	2:2:2:1:	2:1:1:1:	Ga-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-1:O-1:O-1:	O(GaO3)(PO3)	Ga(OP)3(O)	P(OGa)(O)3	O(GaO3)(PO3)	Ga(OP)3(O)	P(OGa)(O)3	123.9020	0.000	1	123.9020	0.000	1	123.9020	0.000	1	123.9020	0.000	1	133.7526	34.905	7	133.7526	34.905	7
893	984	992	0:SP3_SP-NON_SP3	O	Ga	P	4:4:	2:2:2:1:	2:2:1:1:	Ga-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-1:O-1:	O(GaO3)(PO3)	Ga(OP)3(O)	P(OGa)2(O)2	O(GaO3)(PO3)	Ga(OP)3(O)	P(OGa)2(O)2	133.8985	3.968	2	133.8985	15.742	2	133.8985	15.742	2	133.8985	15.742	2	133.7526	34.905	7	133.7526	34.905	7
893	984	992	0:SP3_SP-NON_SP3	O	Ga	P	4:4:	4:4:2:2:	3:3:2:2:	P-4:Ga-4:	C-4:C-4:O-2:O-2:	C[6a]-3:C[6a]-3:O-2:O-2:	O(PC[6a]2O)(GaCCO)	Ga(CCHH)2(OP)2	P(C[6a]C[6a]2)2(OGa)2	O(PC[6a]2O)(GaCCO)	Ga(CCHH)2(OP)2	P(C[6a]C[6a]2)2(OGa)2	136.1422	4.959	4	136.1422	24.589	4	136.1422	24.589	4	136.1422	24.589	4	133.7526	34.905	7	133.7526	34.905	7
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:1:1:1:	2:1:1:1:	P-4:P-4:	O-2:F-1:F-1:O-1:	O-2:F-1:F-1:O-1:	O(PFFO)2	P(OP)(F)2(O)	P(OP)(F)2(O)	O(PFFO)2	P(OP)(F)2(O)	P(OP)(F)2(O)	140.8800	0.000	1	140.8800	0.000	1	140.8800	0.000	1	134.4505	21.459	4	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:1:1:1:	2:1:1:1:	P-4:P-4:	O-2:F-1:O-1:O-1:	O-2:F-1:O-1:O-1:	O(PFOO)2	P(OP)(F)(O)2	P(OP)(F)(O)2	O(PFOO)2	P(OP)(F)(O)2	P(OP)(F)(O)2	130.7570	0.000	1	130.7570	0.000	1	130.7570	0.000	1	134.4505	21.459	4	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:1:1:1:	2:1:1:1:	P-4:P-4:	O-2:O-1:O-1:O-1:	O-2:O-1:O-1:O-1:	O(PO3)2	P(OP)(O)3	P(OP)(O)3	O(PO3)2	P(OP)(O)3	P(OP)(O)3	133.0825	2.378	2	133.0825	5.655	2	133.0825	5.655	2	134.4505	21.459	4	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:1:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-1:O-1:O-1:	O(PO3)2	P(OP)2(O)2	P(OP)(O)3	O(PO3)2	P(OP)2(O)2	P(OP)(O)3	132.7970	1.874	2	132.7970	3.511	2	132.7970	3.511	2	132.7970	3.511	2	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OC)(OP)(O)2	P(OC)(OP)(O)2	O(PO3)2	P(OC)(OP)(O)2	P(OC)(OP)(O)2	132.4350	0.013	2	132.4350	0.000	2	133.1077	8.046	77	133.1077	8.046	77	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OC)(OP)(O)2	P(OH)(OP)(O)2	O(PO3)2	P(OC)(OP)(O)2	P(OH)(OP)(O)2	132.0460	6.070	2	132.0460	36.843	2	133.1077	8.046	77	133.1077	8.046	77	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OC)(OP)(O)2	P(OP)2(O)2	O(PO3)2	P(OC)(OP)(O)2	P(OP)2(O)2	137.2370	0.000	1	137.2370	0.000	1	133.1077	8.046	77	133.1077	8.046	77	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OCu)(OP)(O)2	P(OCu)(OP)(O)2	O(PO3)2	P(OCu)(OP)(O)2	P(OCu)(OP)(O)2	129.7070	0.000	1	129.7070	0.000	1	133.1077	8.046	77	133.1077	8.046	77	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OH)(OP)(O)2	P(OH)(OP)(O)2	O(PO3)2	P(OH)(OP)(O)2	P(OH)(OP)(O)2	131.8679	2.983	16	131.8679	8.896	16	133.1077	8.046	77	133.1077	8.046	77	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OH)(OP)(O)2	P(OP)2(O)2	O(PO3)2	P(OH)(OP)(O)2	P(OP)2(O)2	131.0603	1.260	3	131.0603	1.588	3	133.1077	8.046	77	133.1077	8.046	77	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OP)2(O)2	P(OP)2(O)2	O(PO3)2	P(OP)2(O)2	P(OP)2(O)2	133.6600	2.632	52	133.6600	6.926	52	133.1077	8.046	77	133.1077	8.046	77	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:1:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-1:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OC)(OP)(O)2	P(OH)2(OP)(O)	O(PO3)2	P(OC)(OP)(O)2	P(OH)2(OP)(O)	131.6630	0.000	1	131.6630	0.000	1	131.6630	0.000	1	131.6630	0.000	1	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OCo)(OP)2(O)	P(OP)2(O)2	O(PO3)2	P(OCo)(OP)2(O)	P(OP)2(O)2	130.4510	0.000	1	130.4510	0.000	1	131.6266	12.572	7	131.6266	12.572	7	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OH)(OP)2(O)	P(OP)2(O)2	O(PO3)2	P(OH)(OP)2(O)	P(OP)2(O)2	132.2730	4.663	4	132.2730	21.741	4	131.6266	12.572	7	131.6266	12.572	7	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(ONi)(OH)(OP)(O)	P(ONi)(OP)(O)2	O(PO3)2	P(ONi)(OH)(OP)(O)	P(ONi)(OP)(O)2	129.1660	0.000	1	129.1660	0.000	1	131.6266	12.572	7	131.6266	12.572	7	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OSn)2(OP)(O)	P(OC)(OP)(O)2	O(PO3)2	P(OSn)2(OP)(O)	P(OC)(OP)(O)2	132.6770	0.000	1	132.6770	0.000	1	131.6266	12.572	7	131.6266	12.572	7	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OCo)(OH)(OP)(O)	P(OCo)(OH)(OP)(O)	O(PO3)2	P(OCo)(OH)(OP)(O)	P(OCo)(OH)(OP)(O)	130.8185	1.768	6	130.8185	3.124	6	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OCo)(OP)2(O)	P(OCo)(OP)2(O)	O(PO3)2	P(OCo)(OP)2(O)	P(OCo)(OP)2(O)	131.9070	0.000	1	131.9070	0.000	1	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OCo)2(OP)(O)	P(OCo)2(OP)(O)	O(PO3)2	P(OCo)2(OP)(O)	P(OCo)2(OP)(O)	122.7300	0.000	1	122.7300	0.000	1	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OIr)(OP)2(O)	P(OIr)(OP)2(O)	O(PO3)2	P(OIr)(OP)2(O)	P(OIr)(OP)2(O)	133.5085	3.740	2	133.5085	13.987	2	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OMn)(OH)(OP)(O)	P(OMn)(OH)(OP)(O)	O(PO3)2	P(OMn)(OH)(OP)(O)	P(OMn)(OH)(OP)(O)	134.6760	0.000	1	134.6760	0.000	1	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OMn)2(OP)(O)	P(OMn)2(OP)(O)	O(PO3)2	P(OMn)2(OP)(O)	P(OMn)2(OP)(O)	125.8440	0.000	1	125.8440	0.000	1	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(ONi)(OH)(OP)(O)	P(ONi)(OH)(OP)(O)	O(PO3)2	P(ONi)(OH)(OP)(O)	P(ONi)(OH)(OP)(O)	130.1880	0.314	2	130.1880	0.099	2	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(ORu)(OP)2(O)	P(ORu)(OP)2(O)	O(PO3)2	P(ORu)(OP)2(O)	P(ORu)(OP)2(O)	146.8880	16.316	2	146.8880	266.205	2	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OZn)(OH)(OP)(O)	P(OZn)(OH)(OP)(O)	O(PO3)2	P(OZn)(OH)(OP)(O)	P(OZn)(OH)(OP)(O)	130.8000	0.000	1	130.8000	0.000	1	132.4728	55.459	17	132.4728	55.459	17	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:2:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-2:	O(PO3)2	P(OCo)(OH)(OP)(O)	P(OCo)2(OH)(OP)	O(PO3)2	P(OCo)(OH)(OP)(O)	P(OCo)2(OH)(OP)	131.8510	0.000	1	131.8510	0.000	1	131.5403	1.215	3	131.5403	1.215	3	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:2:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-2:	O(PO3)2	P(OMn)(OH)(OP)(O)	P(OMn)2(OH)(OP)	O(PO3)2	P(OMn)(OH)(OP)(O)	P(OMn)2(OH)(OP)	130.3160	0.000	1	130.3160	0.000	1	131.5403	1.215	3	131.5403	1.215	3	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:1:	2:2:2:2:	P-4:P-4:	O-2:O-2:O-2:O-1:	O-2:O-2:O-2:O-2:	O(PO3)2	P(ONi)(OH)(OP)(O)	P(ONi)2(OH)(OP)	O(PO3)2	P(ONi)(OH)(OP)(O)	P(ONi)2(OH)(OP)	132.4540	0.000	1	132.4540	0.000	1	131.5403	1.215	3	131.5403	1.215	3	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:2:	2:2:1:1:	P-4:P-4:	O-2:O-2:O-2:O-2:	O-2:O-2:O-1:O-1:	O(PO3)2	P(OCo)(OLi)(OP)2	P(OP)2(O)2	O(PO3)2	P(OCo)(OLi)(OP)2	P(OP)2(O)2	135.2590	0.000	1	135.2590	0.000	1	135.2590	0.000	1	135.2590	0.000	1	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:2:2:2:	2:2:2:1:	P-4:P-4:	O-2:O-2:O-2:O-2:	O-2:O-2:O-2:O-1:	O(PO3)2	P(OCo)(OLi)(OP)2	P(OCo)(OP)2(O)	O(PO3)2	P(OCo)(OLi)(OP)2	P(OCo)(OP)2(O)	126.6590	0.000	1	126.6590	0.000	1	126.6590	0.000	1	126.6590	0.000	1	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	2:3:2:1:	2:3:2:1:	P-4:P-4:	O-2:N-3:O-2:O-1:	O-2:N-3:O-2:O-1:	O(PNOO)2	P(OC[6a])(NCC)(OP)(O)	P(OC[6a])(NCC)(OP)(O)	O(PNOO)2	P(OC[6a])(NCC)(OP)(O)	P(OC[6a])(NCC)(OP)(O)	130.0060	0.000	1	130.0060	0.000	1	130.0060	0.000	1	130.0060	0.000	1	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:2:1:1:	3:2:1:1:	P-4:P-4:	C[6a]-3:O-2:O-1:O-1:	C[6a]-3:O-2:O-1:O-1:	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OP)(O)2	P(C[6a]C[6a]2)(OP)(O)2	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OP)(O)2	P(C[6a]C[6a]2)(OP)(O)2	124.9650	0.000	1	124.9650	0.000	1	124.9650	0.000	1	124.9650	0.000	1	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:2:2:1:	2:2:1:1:	P-4:P-4:	N-3:O-2:O-2:O-1:	O-2:O-2:O-1:O-1:	O(PNOO)(PO3)	P(NCH)(OP)2(O)	P(OP)2(O)2	O(PNOO)(PO3)	P(NCH)(OP)2(O)	P(OP)2(O)2	130.3285	0.810	2	130.3285	0.656	2	130.3285	0.656	2	130.3285	0.656	2	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:2:2:1:	3:2:1:1:	P-4:P-4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:O-2:O-1:O-1:	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OH)(OP)(O)	P(C[6a]C[6a]2)(OP)(O)2	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OH)(OP)(O)	P(C[6a]C[6a]2)(OP)(O)2	130.9360	0.000	1	130.9360	0.000	1	130.9360	0.000	1	130.9360	0.000	1	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:2:2:1:	3:2:2:1:	P-4:P-4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OH)(OP)(O)	P(C[6a]C[6a]2)(OH)(OP)(O)	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OH)(OP)(O)	P(C[6a]C[6a]2)(OH)(OP)(O)	130.7622	0.453	4	130.7622	0.205	4	130.8330	1.763	7	130.8330	1.763	7	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:2:2:1:	3:2:2:1:	P-4:P-4:	C[6a]-3:O-2:O-2:O-1:	C[6a]-3:O-2:O-2:O-1:	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OP)2(O)	P(C[6a]C[6a]2)(OP)2(O)	O(PC[6a]OO)2	P(C[6a]C[6a]2)(OP)2(O)	P(C[6a]C[6a]2)(OP)2(O)	130.9273	2.226	3	130.9273	4.957	3	130.8330	1.763	7	130.8330	1.763	7	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:3:2:1:	3:3:2:1:	P-4:P-4:	C[6a]-3:N-3:O-2:O-1:	C[6a]-3:N-3:O-2:O-1:	O(PC[6a]NO)2	P(C[6a]C[6a]2)(NCC)(OP)(O)	P(C[6a]C[6a]2)(NCC)(OP)(O)	O(PC[6a]NO)2	P(C[6a]C[6a]2)(NCC)(OP)(O)	P(C[6a]C[6a]2)(NCC)(OP)(O)	124.2000	0.000	1	124.2000	0.000	1	124.2000	0.000	1	126.8510	14.239	5	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:3:2:1:	3:3:2:1:	P-4:P-4:	N-3:N-3:O-2:O-1:	N-3:N-3:O-2:O-1:	O(PNNO)2	P(NCC)2(OP)(O)	P(NCC)2(OP)(O)	O(PNNO)2	P(NCC)2(OP)(O)	P(NCC)2(OP)(O)	125.6090	0.000	1	125.6090	0.000	1	127.5138	16.057	4	126.8510	14.239	5	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:3:2:1:	3:3:2:1:	P-4:P-4:	N-3:N-3:O-2:O-1:	N-3:N-3:O-2:O-1:	O(PNNO)2	P(NCH)2(OP)(O)	P(NCH)2(OP)(O)	O(PNNO)2	P(NCH)2(OP)(O)	P(NCH)2(OP)(O)	126.8600	0.000	1	126.8600	0.000	1	127.5138	16.057	4	126.8510	14.239	5	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:3:2:1:	3:3:2:1:	P-4:P-4:	N-3:N-3:O-2:O-1:	N-3:N-3:O-2:O-1:	O(PNNO)2	P(NC[6a]H)2(OP)(O)	P(NC[6a]H)2(OP)(O)	O(PNNO)2	P(NC[6a]H)2(OP)(O)	P(NC[6a]H)2(OP)(O)	128.7930	6.391	2	128.7930	40.843	2	127.5138	16.057	4	126.8510	14.239	5	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:3:2:2:	3:3:2:2:	P-4:P-4:	C[6a]-3:C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:N-2:O-2:	O(PC[6a]2N)2	P(C[6a]C[6a]2)2(NP)(OP)	P(C[6a]C[6a]2)2(NP)(OP)	O(PC[6a]2N)2	P(C[6a]C[6a]2)2(NP)(OP)	P(C[6a]C[6a]2)2(NP)(OP)	139.7520	0.000	1	139.7520	0.000	1	139.7520	0.000	1	137.6485	8.849	2	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	3:3:2:2:	3:3:2:2:	P-4:P-4:	N-3:N-3:O-2:O-2:	N-3:N-3:O-2:O-2:	O(PNNO)2	P(NCH)2(OMn)(OP)	P(NCH)2(OMn)(OP)	O(PNNO)2	P(NCH)2(OMn)(OP)	P(NCH)2(OMn)(OP)	135.5450	0.000	1	135.5450	0.000	1	135.5450	0.000	1	137.6485	8.849	2	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	4:2:2:2:	4:2:2:2:	P-4:P-4:	C[5]-4:S-2:S-2:O-2:	C[5]-4:S-2:S-2:O-2:	O(PC[5]SS)2	P(C[5]C[5]2Fe)(SPd)2(OP)	P(C[5]C[5]2Fe)(SPd)2(OP)	O(PC[5]SS)2	P(C[5]C[5]2Fe)(SPd)2(OP)	P(C[5]C[5]2Fe)(SPd)2(OP)	130.8770	0.000	1	130.8770	0.000	1	130.8770	0.000	1	130.8770	0.000	1	132.6128	19.120	134	132.6128	19.120	134
893	992	992	0:SP3_SP3_SP3	O	P	P	4:4:	4:4:2:2:	4:4:4:2:	P-4:P-4:	C-4:C-4:N-2:O-2:	C-4:C-4:C-4:O-2:	O(PCCN)(PC3)	P(CH3)2(NSi)(OP)	P(CC3)3(OP)	O(PCCN)(PC3)	P(CH3)2(NSi)(OP)	P(CC3)3(OP)	152.9720	0.000	1	152.9720	0.000	1	152.9720	0.000	1	152.9720	0.000	1	132.6128	19.120	134	132.6128	19.120	134
894	542	542	0:SPD6_SP2_SP2	P[3x5]	N[5,6]	N[5,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6]-3:C[6]-3:	P[3x5]-6:C[5,6]-3:C[6]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,9|C<3>}	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,9|C<3>}	165.6100	0.000	1	165.6100	0.000	1	165.6100	0.000	1	165.6100	0.000	1	165.6100	0.000	1	165.6100	0.000	1
894	542	542	5:SPD6_SP2_SP2	P[3x5]	N[5,6]	N[5,5,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6]-3:C[6]-3:	P[3x5]-6:C[5,6]-3:C[5,6]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,9|C<3>}	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2{2|H<1>,9|C<3>}	82.8824	0.045	2	82.8824	0.002	2	82.8824	0.002	2	82.8824	0.002	2	82.8824	0.002	2	82.8824	0.002	2
894	542	643	0:SPD6_SP2_SP2	P[3x5]	N[5,5,6]	C[6a]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6]-3:C[5,6]-3:	P[3x5]-6:C[6a]-3:C[6a]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2{2|H<1>,9|C<3>}	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2{2|H<1>,9|C<3>}	94.6353	0.000	1	94.6353	0.000	1	94.6353	0.000	1	94.6353	0.000	1	94.6353	0.000	1	92.6238	4.134	3
894	542	643	0:SPD6_SP2_SP2	P[3x5]	N[5,6]	C[6a]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6]-3:C[6]-3:	P[3x5]-6:C[6a]-3:C[6a]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,9|C<3>}	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2{2|H<1>,9|C<3>}	91.6180	1.483	2	91.6180	2.198	2	91.6180	2.198	2	91.6180	2.198	2	91.6180	2.198	2	92.6238	4.134	3
894	542	818	5:SPD6_SP2_SP2	P[5]	N[5,6]	C[5,6]	3:3:1:1:1:1:	3:6:3:	3:6:3:	C[5,6]-3:N[5,6]-3:F-1:F-1:F-1:F-1:	C[5,6]-3:P[5]-6:C[6]-3:	N[5,6]-3:P[5]-6:C[6]-3:	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4	N[5,6](C[5,6]N[5,6]C[6])(P[5]C[5,6]F4)(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[6])(P[5]N[5,6]F4)(C[6]C[6]H)	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4{2|H<1>,4|C<3>}	N[5,6](C[5,6]N[5,6]C[6])(P[5]C[5,6]F4)(C[6]C[6]H){2|H<1>,3|C<3>}	C[5,6](N[5,6]C[5,6]C[6])(P[5]N[5,6]F4)(C[6]C[6]H){2|H<1>,3|C<3>}	83.5266	0.000	1	83.5266	0.000	1	83.5266	0.000	1	83.5266	0.000	1	83.5266	0.000	1	83.5266	0.000	1
894	542	830	0:SPD6_SP-NON_SP2	P[5]	N[5,6]	F	3:3:1:1:1:1:	3:6:3:	6:	C[5,6]-3:N[5,6]-3:F-1:F-1:F-1:F-1:	C[5,6]-3:P[5]-6:C[6]-3:	P[5]-6:	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4	N[5,6](C[5,6]N[5,6]C[6])(P[5]C[5,6]F4)(C[6]C[6]H)	F(P[5]C[5,6]N[5,6]F3)	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4{2|H<1>,4|C<3>}	N[5,6](C[5,6]N[5,6]C[6])(P[5]C[5,6]F4)(C[6]C[6]H){2|H<1>,3|C<3>}	F(P[5]C[5,6]N[5,6]F3)	111.0020	43.299	4	111.0020	1874.784	4	111.0020	1874.784	4	111.0020	1874.784	4	111.0020	1874.784	4	111.0020	1874.784	4
894	542	976	0:SPD6_SP2_SP2	P[3x5]	N[5,5,6]	O[5]	3:3:3:3:2:2:	6:3:3:	6:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6]-3:C[5,6]-3:	P[3x5]-6:C[5,6a]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a])	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2{2|H<1>,9|C<3>}	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|Cl<1>}	127.2486	64.207	2	127.2486	4122.574	2	127.2486	4122.574	2	127.2486	4122.574	2	127.2486	4122.574	2	104.0435	1164.483	6
894	542	976	0:SPD6_SP2_SP2	P[3x5]	N[5,6]	O[5]	3:3:3:3:2:2:	6:3:3:	6:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6]-3:C[6]-3:	P[3x5]-6:C[5,6a]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a])	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,9|C<3>}	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|Cl<1>}	92.4409	5.304	4	92.4409	28.136	4	92.4409	28.136	4	92.4409	28.136	4	92.4409	28.136	4	104.0435	1164.483	6
894	643	976	0:SPD6_SP2_SP2	P[3x5]	C[6a]	O[5]	3:3:3:3:2:2:	6:3:3:	6:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[6a]-3:C[6a]-3:	P[3x5]-6:C[5,6a]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a])	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2{2|H<1>,9|C<3>}	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|Cl<1>}	134.5557	59.293	2	134.5557	3515.638	2	134.5557	3515.638	2	134.5557	3515.638	2	134.5557	3515.638	2	134.5557	3515.638	2
894	727	727	0:SPD6_SP2_SP2	P[3x5]	C[5,6a]	C[5,6a]	3:3:3:2:2:2:	6:3:3:	6:3:3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6a]-3:C[6a]-3:	P[3x5]-6:C[5,6a]-3:C[6a]-3:	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3{3|H<1>,3|O<1>,6|C<3>}	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,7|C<3>}	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,7|C<3>}	119.9502	36.546	6	119.9502	1335.578	6	119.9502	1335.578	6	119.9502	1335.578	6	119.9502	1335.578	6	114.3851	1060.315	8
894	727	727	0:SPD6_SP2_SP2	P[5,5]	C[5,6a]	C[5,6a]	3:3:2:2:1:1:	6:3:3:	6:3:3:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	97.6898	1.013	2	97.6898	1.026	2	97.6898	1.026	2	97.6898	1.026	2	97.6898	1.026	2	114.3851	1060.315	8
894	727	727	5:SPD6_SP2_SP2	P[5,5]	C[5,6a]	C[5,6a]	3:3:2:2:1:1:	6:3:3:	6:3:3:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	168.8680	0.000	1	168.8680	0.000	1	168.8680	0.000	1	168.8680	0.000	1	168.8680	0.000	1	168.8680	0.000	1
894	727	951	0:SPD6_SP-NON_SP2	P[5,5]	C[5,6a]	H	3:3:2:2:1:1:	6:3:3:	6:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	P[5,5]-6:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	H(P[5,5]C[5,6a]2O[5]2H)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	H(P[5,5]C[5,6a]2O[5]2H)	107.6398	31.284	10	107.6398	978.718	10	107.6398	978.718	10	107.6398	978.718	10	107.6398	978.718	10	107.6398	978.718	10
894	727	976	0:SPD6_SP2_SP2	P[3x5]	C[5,6a]	O[5]	3:3:3:2:2:2:	6:3:3:	6:3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6a]-3:C[6a]-3:	P[3x5]-6:C[5]-3:	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O)	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3{3|H<1>,3|O<1>,6|C<3>}	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,7|C<3>}	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O){8|C<3>}	104.0317	33.251	12	104.0317	1105.628	12	104.0317	1105.628	12	104.0317	1105.628	12	104.0317	1105.628	12	104.0317	1105.628	12
894	727	976	0:SPD6_SP2_SP3	P[5,5]	C[5,6a]	O[5]	3:3:2:2:1:1:	6:3:3:	6:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	P[5,5]-6:C[5]-4:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	131.2600	48.439	4	131.2600	2346.299	4	131.2600	2346.299	4	131.2600	2346.299	4	131.2600	2346.299	4	131.2600	2346.299	4
894	727	976	5:SPD6_SP2_SP2	P[3x5]	C[5,6a]	O[5]	3:3:3:2:2:2:	6:3:3:	6:3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6a]-3:C[6a]-3:	P[3x5]-6:C[5]-3:	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O)	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3{3|H<1>,3|O<1>,6|C<3>}	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,7|C<3>}	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O){8|C<3>}	86.7624	2.061	6	86.7624	4.247	6	86.7624	4.247	6	86.7624	4.247	6	86.7624	4.247	6	86.7624	4.247	6
894	727	976	5:SPD6_SP2_SP3	P[5,5]	C[5,6a]	O[5]	3:3:2:2:1:1:	6:3:3:	6:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	P[5,5]-6:C[5]-4:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	85.8552	0.757	5	85.8552	0.572	5	85.8552	0.572	5	85.8552	0.572	5	85.8552	0.572	5	85.8552	0.572	5
894	813	813	0:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:1:1:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	173.4920	0.113	2	173.4920	0.013	2	173.4920	0.013	2	173.4920	0.013	2	173.7777	0.312	8	173.7777	0.312	8
894	813	813	0:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	173.8215	0.172	2	173.8215	0.030	2	173.8730	0.391	6	173.8730	0.391	6	173.7777	0.312	8	173.7777	0.312	8
894	813	813	0:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	173.2130	0.078	2	173.2130	0.006	2	173.8730	0.391	6	173.8730	0.391	6	173.7777	0.312	8	173.7777	0.312	8
894	813	813	0:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	174.5845	0.170	2	174.5845	0.029	2	173.8730	0.391	6	173.8730	0.391	6	173.7777	0.312	8	173.7777	0.312	8
894	813	813	5:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5,5a,6]	3:3:3:3:1:1:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	82.9901	0.000	1	82.9901	0.000	1	82.9901	0.000	1	82.9901	0.000	1	83.0724	0.328	5	83.0724	0.328	5
894	813	813	5:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5,5a,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	83.0007	0.000	1	83.0007	0.000	1	83.0930	0.435	4	83.0930	0.435	4	83.0724	0.328	5	83.0724	0.328	5
894	813	813	5:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5,5a,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	82.4120	0.000	1	82.4120	0.000	1	83.0930	0.435	4	83.0930	0.435	4	83.0724	0.328	5	83.0724	0.328	5
894	813	813	5:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5,5a,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	82.9634	0.000	1	82.9634	0.000	1	83.0930	0.435	4	83.0930	0.435	4	83.0724	0.328	5	83.0724	0.328	5
894	813	813	5:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5,5a,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	83.9957	0.000	1	83.9957	0.000	1	83.0930	0.435	4	83.0930	0.435	4	83.0724	0.328	5	83.0724	0.328	5
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:1:1:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	90.5787	0.033	2	90.5787	0.001	2	90.5787	0.001	2	90.5787	0.001	2	98.9911	685.445	10	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	90.9444	0.011	2	90.9444	0.000	2	101.0942	856.012	8	101.0942	856.012	8	98.9911	685.445	10	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	90.8072	0.086	2	90.8072	0.007	2	101.0942	856.012	8	101.0942	856.012	8	98.9911	685.445	10	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	132.0307	58.649	2	132.0307	3439.746	2	101.0942	856.012	8	101.0942	856.012	8	98.9911	685.445	10	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	90.5944	0.174	2	90.5944	0.030	2	101.0942	856.012	8	101.0942	856.012	8	98.9911	685.445	10	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5a,6,6]	N[5a,6,6]	3:3:3:3:1:1:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	95.8386	0.000	1	95.8386	0.000	1	95.8386	0.000	1	95.8386	0.000	1	95.5333	0.282	5	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5a,6,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	95.1182	0.000	1	95.1182	0.000	1	95.4570	0.337	4	95.4570	0.337	4	95.5333	0.282	5	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5a,6,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	95.9731	0.000	1	95.9731	0.000	1	95.4570	0.337	4	95.4570	0.337	4	95.5333	0.282	5	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5a,6,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	94.8144	0.000	1	94.8144	0.000	1	95.4570	0.337	4	95.4570	0.337	4	95.5333	0.282	5	97.8385	443.570	15
894	813	813	6:SPD6_SP2_SP2	P[5,3x6]	N[5a,6,6]	N[5a,6,6]	3:3:3:3:2:2:	6:3:3:	6:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	95.9223	0.000	1	95.9223	0.000	1	95.4570	0.337	4	95.4570	0.337	4	95.5333	0.282	5	97.8385	443.570	15
894	813	830	0:SPD6_SP-NON_SP2	P[5,3x6]	N[5,5a,6]	F	3:3:3:3:1:1:	6:3:3:	6:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	90.7730	0.532	4	90.7730	0.283	4	90.7730	0.283	4	90.7730	0.283	4	90.7730	0.283	4	90.0407	0.931	8
894	813	830	0:SPD6_SP-NON_SP2	P[5,3x6]	N[5a,6,6]	F	3:3:3:3:1:1:	6:3:3:	6:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	89.3084	0.677	4	89.3084	0.459	4	89.3084	0.459	4	89.3084	0.459	4	89.3084	0.459	4	90.0407	0.931	8
894	813	893	0:SPD6_SP2_SP2	P[5,3x6]	N[5,5a,6]	O	3:3:3:3:2:2:	6:3:3:	6:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:C[6a]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	88.3513	2.723	4	88.3513	7.416	4	88.3513	7.416	4	88.3513	7.416	4	88.3513	7.416	4	89.9186	8.937	8
894	813	893	0:SPD6_SP2_SP2	P[5,3x6]	N[5a,6,6]	O	3:3:3:3:2:2:	6:3:3:	6:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:C[6a]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	91.4859	2.624	4	91.4859	6.886	4	91.4859	6.886	4	91.4859	6.886	4	91.4859	6.886	4	89.9186	8.937	8
894	813	893	0:SPD6_SP2_SP3	P[5,3x6]	N[5,5a,6]	O	3:3:3:3:2:2:	6:3:3:	6:1:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:H-1:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	91.3540	1.769	4	91.3540	3.130	4	91.3540	3.130	4	91.3540	3.130	4	91.4763	1.281	10	90.0748	3.306	20
894	813	893	0:SPD6_SP2_SP3	P[5,3x6]	N[5,5a,6]	O	3:3:3:3:2:2:	6:3:3:	6:4:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:Si-4:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	91.8676	0.077	2	91.8676	0.006	2	91.5578	0.408	6	91.5578	0.408	6	91.4763	1.281	10	90.0748	3.306	20
894	813	893	0:SPD6_SP2_SP3	P[5,3x6]	N[5,5a,6]	O	3:3:3:3:2:2:	6:3:3:	6:4:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	P[5,3x6]-6:Si-4:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	91.4029	0.763	4	91.4029	0.583	4	91.5578	0.408	6	91.5578	0.408	6	91.4763	1.281	10	90.0748	3.306	20
894	813	893	0:SPD6_SP2_SP3	P[5,3x6]	N[5a,6,6]	O	3:3:3:3:2:2:	6:3:3:	6:1:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:H-1:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	88.7951	1.703	4	88.7951	2.900	4	88.7951	2.900	4	88.7951	2.900	4	88.6733	1.334	10	90.0748	3.306	20
894	813	893	0:SPD6_SP2_SP3	P[5,3x6]	N[5a,6,6]	O	3:3:3:3:2:2:	6:3:3:	6:4:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:Si-4:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	88.7228	0.925	4	88.7228	0.856	4	88.5921	0.641	6	88.5921	0.641	6	88.6733	1.334	10	90.0748	3.306	20
894	813	893	0:SPD6_SP2_SP3	P[5,3x6]	N[5a,6,6]	O	3:3:3:3:2:2:	6:3:3:	6:4:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	P[5,3x6]-6:Si-4:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	88.3307	0.655	2	88.3307	0.429	2	88.5921	0.641	6	88.5921	0.641	6	88.6733	1.334	10	90.0748	3.306	20
894	818	830	0:SPD6_SP-NON_SP2	P[5]	C[5,6]	F	3:3:1:1:1:1:	3:6:3:	6:	C[5,6]-3:N[5,6]-3:F-1:F-1:F-1:F-1:	N[5,6]-3:P[5]-6:C[6]-3:	P[5]-6:	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4	C[5,6](N[5,6]C[5,6]C[6])(P[5]N[5,6]F4)(C[6]C[6]H)	F(P[5]C[5,6]N[5,6]F3)	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4{2|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6]C[6])(P[5]N[5,6]F4)(C[6]C[6]H){2|H<1>,3|C<3>}	F(P[5]C[5,6]N[5,6]F3)	111.3810	42.082	4	111.3810	1770.865	4	111.3810	1770.865	4	111.3810	1770.865	4	111.3810	1770.865	4	111.3810	1770.865	4
894	830	830	0:SPD6_SP-NON_SP-NON	P[5,3x6]	F	F	3:3:3:3:1:1:	6:	6:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	P[5,3x6]-6:	P[5,3x6]-6:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	F(P[5,3x6]N[5,5a,6]2N[5a,6,6]2F)	177.9320	0.000	1	177.9320	0.000	1	177.9320	0.000	1	177.9320	0.000	1	177.9320	0.000	1	115.9716	1762.644	7
894	830	830	0:SPD6_SP-NON_SP-NON	P[5]	F	F	3:3:1:1:1:1:	6:	6:	C[5,6]-3:N[5,6]-3:F-1:F-1:F-1:F-1:	P[5]-6:	P[5]-6:	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4	F(P[5]C[5,6]N[5,6]F3)	F(P[5]C[5,6]N[5,6]F3)	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4{2|H<1>,4|C<3>}	F(P[5]C[5,6]N[5,6]F3)	F(P[5]C[5,6]N[5,6]F3)	105.6448	34.920	6	105.6448	1219.384	6	105.6448	1219.384	6	105.6448	1219.384	6	105.6448	1219.384	6	115.9716	1762.644	7
894	893	893	0:SPD6_SP2_SP2	P[5,3x6]	O	O	3:3:3:3:2:2:	6:3:	6:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:C[6a]-3:	P[5,3x6]-6:C[6a]-3:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(C[6a]C[6a]2)	173.3720	0.000	1	173.3720	0.000	1	173.3720	0.000	1	173.3720	0.000	1	173.3720	0.000	1	173.3720	0.000	1
894	893	893	0:SPD6_SP3_SP3	P[5,3x6]	O	O	3:3:3:3:2:2:	6:1:	6:1:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:H-1:	P[5,3x6]-6:H-1:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(H)	176.2140	0.000	1	176.2140	0.000	1	176.2140	0.000	1	176.2140	0.000	1	175.7997	0.463	3	175.7997	0.463	3
894	893	893	0:SPD6_SP3_SP3	P[5,3x6]	O	O	3:3:3:3:2:2:	6:4:	6:4:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:Si-4:	P[5,3x6]-6:Si-4:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]2C)	175.0140	0.000	1	175.0140	0.000	1	175.5925	0.669	2	175.5925	0.669	2	175.7997	0.463	3	175.7997	0.463	3
894	893	893	0:SPD6_SP3_SP3	P[5,3x6]	O	O	3:3:3:3:2:2:	6:4:	6:4:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	P[5,3x6]-6:Si-4:	P[5,3x6]-6:Si-4:	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	O(P[5,3x6]N[5,5a,6]2N[5a,6,6]2O)(SiC[6a]3)	176.1710	0.000	1	176.1710	0.000	1	175.5925	0.669	2	175.5925	0.669	2	175.7997	0.463	3	175.7997	0.463	3
894	951	951	0:SPD6_SP-NON_SP-NON	P[5,5]	H	H	3:3:2:2:1:1:	6:	6:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:	P[5,5]-6:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	H(P[5,5]C[5,6a]2O[5]2H)	H(P[5,5]C[5,6a]2O[5]2H)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	H(P[5,5]C[5,6a]2O[5]2H)	H(P[5,5]C[5,6a]2O[5]2H)	94.6896	0.735	3	94.6896	0.540	3	94.6896	0.540	3	94.6896	0.540	3	94.6896	0.540	3	94.6896	0.540	3
894	951	976	0:SPD6_SP-NON_SP3	P[5,5]	H	O[5]	3:3:2:2:1:1:	6:	6:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:	P[5,5]-6:C[5]-4:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	H(P[5,5]C[5,6a]2O[5]2H)	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	H(P[5,5]C[5,6a]2O[5]2H)	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	114.3331	43.785	10	114.3331	1917.163	10	114.3331	1917.163	10	114.3331	1917.163	10	114.3331	1917.163	10	114.3331	1917.163	10
894	976	976	0:SPD6_SP2_SP2	P[3x5]	O[5]	O[5]	2:2:2:2:2:2:	3:6:	3:6:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:	C[5,6a]-3:P[3x5]-6:	C[5,6a]-3:P[3x5]-6:	P[3x5](O[5]C[5,6a])6	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	P[3x5](O[5]C[5,6a])6{6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|Cl<1>,6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|Cl<1>,6|C<3>}	112.2471	38.840	153	112.1654	1502.641	213	112.1654	1502.641	213	112.1654	1502.641	213	112.3277	1510.223	219	112.3277	1510.223	219
894	976	976	0:SPD6_SP2_SP2	P[3x5]	O[5]	O[5]	2:2:2:2:2:2:	3:6:	3:6:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:	C[5,6a]-3:P[3x5]-6:	C[5,6a]-3:P[3x5]-6:	P[3x5](O[5]C[5,6a])6	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	P[3x5](O[5]C[5,6a])6{6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|H<1>,6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|H<1>,6|C<3>}	111.9571	38.896	60	112.1654	1502.641	213	112.1654	1502.641	213	112.1654	1502.641	213	112.3277	1510.223	219	112.3277	1510.223	219
894	976	976	0:SPD6_SP2_SP2	P[3x5]	O[5]	O[5]	3:3:3:2:2:2:	6:3:	6:3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:O[5]-2:	P[3x5]-6:C[5]-3:	P[3x5]-6:C[5]-3:	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O)	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O)	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3{3|H<1>,3|O<1>,6|C<3>}	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O){8|C<3>}	O[5](P[3x5]C[5,6a]3O[5]2)(C[5]C[5,6a]O){8|C<3>}	118.0889	45.747	6	118.0889	2092.775	6	118.0889	2092.775	6	118.0889	2092.775	6	112.3277	1510.223	219	112.3277	1510.223	219
894	976	976	0:SPD6_SP3_SP3	P[5,5]	O[5]	O[5]	3:3:2:2:1:1:	6:4:	6:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:C[5]-4:	P[5,5]-6:C[5]-4:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	88.2048	0.531	2	88.2048	0.282	2	88.2048	0.282	2	88.2048	0.282	2	88.2048	0.282	2	88.2048	0.282	2
894	976	976	5:SPD6_SP2_SP2	P[3x5]	O[5]	O[5]	2:2:2:2:2:2:	3:6:	3:6:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:	C[5,6a]-3:P[3x5]-6:	C[5,6a]-3:P[3x5]-6:	P[3x5](O[5]C[5,6a])6	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	P[3x5](O[5]C[5,6a])6{6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|Cl<1>,6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|Cl<1>,6|C<3>}	90.8818	0.490	37	90.8813	0.197	51	90.8813	0.197	51	90.8813	0.197	51	90.8814	0.193	52	90.8814	0.193	52
894	976	976	5:SPD6_SP2_SP2	P[3x5]	O[5]	O[5]	2:2:2:2:2:2:	3:6:	3:6:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:O[5]-2:	C[5,6a]-3:P[3x5]-6:	C[5,6a]-3:P[3x5]-6:	P[3x5](O[5]C[5,6a])6	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5)	P[3x5](O[5]C[5,6a])6{6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|H<1>,6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(P[3x5]O[5]5){1|H<1>,6|C<3>}	90.8799	0.303	14	90.8813	0.197	51	90.8813	0.197	51	90.8813	0.197	51	90.8814	0.193	52	90.8814	0.193	52
894	976	976	5:SPD6_SP2_SP2	P[3x5]	O[5]	O[5]	3:3:3:3:2:2:	6:3:	6:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3x5]-6:C[5,6a]-3:	P[3x5]-6:C[5,6a]-3:	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a])	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a])	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|Cl<1>}	O[5](P[3x5]N[5,5,6]N[5,6]2C[6a]O[5])(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|Cl<1>}	90.8861	0.000	1	90.8861	0.000	1	90.8861	0.000	1	90.8861	0.000	1	90.8814	0.193	52	90.8814	0.193	52
894	976	976	5:SPD6_SP3_SP3	P[5,5]	O[5]	O[5]	3:3:2:2:1:1:	6:4:	6:4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	P[5,5]-6:C[5]-4:	P[5,5]-6:C[5]-4:	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	O[5](P[5,5]C[5,6a]2O[5]HH)(C[5]C[5,6a]CC){1|C<4>,4|C<3>}	88.9708	0.000	1	88.9708	0.000	1	88.9708	0.000	1	88.9708	0.000	1	88.9708	0.000	1	88.9708	0.000	1
895	486	902	3:SP-NON_SP2_SP3	P[3]	C[3,6]	C[3]	4:3:	3:3:3:2:	4:2:4:	C[3,6]-4:C[3]-3:	N[6]-3:N[6]-3:C[3]-3:P[3]-2:	C[3,6]-4:P[3]-2:C-4:	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C)	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3])	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3)	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C){4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3]){1|C<4>,2|O<1>,4|C<3>}	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3){4|C<3>}	47.7231	0.000	1	47.7231	0.000	1	47.7231	0.000	1	47.7231	0.000	1	47.7231	0.000	1	47.7231	0.000	1
895	865	902	3:SP-NON_SP2_SP3	P[3]	P[3,5]	C[3]	4:3:	3:3:3:2:	4:2:2:	P[3,5]-4:C[3]-3:	N[5]-3:N[5]-3:C[3]-3:P[3]-2:	P[3,5]-4:P[3]-2:O-2:	P[3](P[3,5]C[3]N[5]2)(C[3]P[3,5]O)	P[3,5](N[5]C[6a]C[5])2(C[3]P[3]O)(P[3]C[3])	C[3](P[3,5]N[5]2P[3])(P[3]P[3,5])(OB)	P[3](P[3,5]C[3]N[5]2)(C[3]P[3,5]O){2|C<3>,2|C<4>}	P[3,5](N[5]C[6a]C[5])2(C[3]P[3]O)(P[3]C[3]){4|C<3>,4|H<1>}	C[3](P[3,5]N[5]2P[3])(P[3]P[3,5])(OB){2|C<3>,2|C<4>}	52.7679	0.000	1	52.7679	0.000	1	52.7679	0.000	1	52.7679	0.000	1	52.7679	0.000	1	52.7679	0.000	1
896	18	18	3:SPD5_SPD6_SPD6	S[5x3,5x5,20x6]	B[5x3,5x5,20x6]	B[5x3,5x5,20x6]	6:6:6:6:6:	6:6:6:6:5:1:	6:6:6:6:5:1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5x3,5x5,20x6]-5:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5x3,5x5,20x6]-5:H-1:	S[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H)	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H)	S[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5{1|B<6>,5|H<1>}	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H){1|B<6>,1|I<1>,4|H<1>}	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H){1|B<6>,1|I<1>,4|H<1>}	55.9958	0.134	5	55.9958	0.018	5	55.9958	0.018	5	55.9958	0.018	5	55.9958	0.018	5	55.9958	0.018	5
896	18	18	5:SPD5_SPD6_SPD6	S[5x3,5x5,20x6]	B[5x3,5x5,20x6]	B[5x3,5x5,20x6]	6:6:6:6:6:	6:6:6:6:5:1:	6:6:6:6:5:1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5x3,5x5,20x6]-5:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5x3,5x5,20x6]-5:H-1:	S[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H)	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H)	S[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5{1|B<6>,5|H<1>}	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H){1|B<6>,1|I<1>,4|H<1>}	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H){1|B<6>,1|I<1>,4|H<1>}	98.8776	0.000	1	98.8776	0.000	1	98.8776	0.000	1	98.8776	0.000	1	98.8776	0.000	1	98.8776	0.000	1
896	18	18	6:SPD5_SPD6_SPD6	S[5x3,5x5,20x6]	B[5x3,5x5,20x6]	B[5x3,5x5,20x6]	6:6:6:6:6:	6:6:6:6:5:1:	6:6:6:6:5:1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5x3,5x5,20x6]-5:H-1:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5x3,5x5,20x6]-5:H-1:	S[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H)	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H)	S[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)5{1|B<6>,5|H<1>}	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H){1|B<6>,1|I<1>,4|H<1>}	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3S[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5x3,5x5,20x6]B[5x3,5x5,20x6]4)(H){1|B<6>,1|I<1>,4|H<1>}	98.8458	0.116	4	98.8458	0.013	4	98.8458	0.013	4	98.8458	0.013	4	98.8458	0.013	4	98.8458	0.013	4
896	490	863	0:SPD5_SP2_SP3	S[3,3]	C	O	8:2:2:4:1:	5:1:1:1:	5:	Nb[3x3,5,6,6]-8:O[3]-2:O[3]-2:C-4:O-1:	S[3,3]-5:F-1:F-1:F-1:	S[3,3]-5:	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O)	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	O(S[3,3]Nb[3x3,5,6,6]O[3]2C)	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O){1|H<1>,2|C<4>,7|C<3>}	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	O(S[3,3]Nb[3x3,5,6,6]O[3]2C)	103.5200	0.000	1	103.5200	0.000	1	103.5200	0.000	1	103.5200	0.000	1	103.5200	0.000	1	103.5200	0.000	1
896	490	962	0:SPD5_SP3_SP3	S[3,3]	C	O[3]	8:2:2:4:1:	5:1:1:1:	8:5:	Nb[3x3,5,6,6]-8:O[3]-2:O[3]-2:C-4:O-1:	S[3,3]-5:F-1:F-1:F-1:	Nb[3x3,5,6,6]-8:S[3,3]-5:	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O)	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO)	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O){1|H<1>,2|C<4>,7|C<3>}	C(S[3,3]Nb[3x3,5,6,6]O[3]2O)(F)3	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO){1|H<1>,2|C<4>,7|C<3>}	105.2815	0.657	2	105.2815	0.432	2	105.2815	0.432	2	105.2815	0.432	2	105.2815	0.432	2	105.2815	0.432	2
896	863	962	0:SPD5_SP2_SP3	S[3,3]	O	O[3]	8:2:2:4:1:	5:	8:5:	Nb[3x3,5,6,6]-8:O[3]-2:O[3]-2:C-4:O-1:	S[3,3]-5:	Nb[3x3,5,6,6]-8:S[3,3]-5:	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O)	O(S[3,3]Nb[3x3,5,6,6]O[3]2C)	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO)	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O){1|H<1>,2|C<4>,7|C<3>}	O(S[3,3]Nb[3x3,5,6,6]O[3]2C)	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO){1|H<1>,2|C<4>,7|C<3>}	116.8170	1.336	2	116.8170	1.786	2	116.8170	1.786	2	116.8170	1.786	2	116.8170	1.786	2	116.8170	1.786	2
896	962	962	0:SPD5_SP3_SP3	S[3,3]	O[3]	O[3]	8:2:2:4:1:	8:5:	8:5:	Nb[3x3,5,6,6]-8:O[3]-2:O[3]-2:C-4:O-1:	Nb[3x3,5,6,6]-8:S[3,3]-5:	Nb[3x3,5,6,6]-8:S[3,3]-5:	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O)	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO)	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO)	S[3,3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]N[3]N[6]2O[3]2)(O[3]Nb[3x3,5,6,6])2(CF3)(O){1|H<1>,2|C<4>,7|C<3>}	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO){1|H<1>,2|C<4>,7|C<3>}	O[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[3]N[6]2O[3])(S[3,3]Nb[3x3,5,6,6]O[3]CO){1|H<1>,2|C<4>,7|C<3>}	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1
897	362	426	4:SP3_SPD6_SPD6	O[5x4]	C[3,7x4]	C[7x4]	6:6:4:	3:3:3:2:2:1:	3:3:3:2:1:1:	C[3,7x4]-6:C[7x4]-6:C[4,4,6]-4:	O[5x4]-3:O[5x4]-3:H[3,3x4]-3:H[3]-2:H[3x4]-2:H-1:	O[5x4]-3:O[5x4]-3:H[3,3x4]-3:H[3x4]-2:H-1:H-1:	O[5x4](C[3,7x4]H[3,3x4]H[3x4]O[5x4]H[3]H)(C[7x4]H[3,3x4]H[3x4]O[5x4]HH)(C[4,4,6]O[5x4]C[6]2)	C[3,7x4](O[5x4]C[4,4,6]C[7x4])2(H[3,3x4]C[7x4]H[3])(H[3]H[3,3x4])(H[3x4]C[7x4])(H)	C[7x4](O[5x4]C[3,7x4]C[4,4,6])2(H[3,3x4]C[3,7x4]H[3])(H[3x4]C[3,7x4])(H)2	O[5x4](C[3,7x4]H[3,3x4]H[3x4]O[5x4]H[3]H)(C[7x4]H[3,3x4]H[3x4]O[5x4]HH)(C[4,4,6]O[5x4]C[6]2){1|H<1>,1|O<2>,2|C<3>}	C[3,7x4](O[5x4]C[4,4,6]C[7x4])2(H[3,3x4]C[7x4]H[3])(H[3]H[3,3x4])(H[3x4]C[7x4])(H){2|C<3>,2|H<1>}	C[7x4](O[5x4]C[3,7x4]C[4,4,6])2(H[3,3x4]C[3,7x4]H[3])(H[3x4]C[3,7x4])(H)2{1|H<1>,2|C<3>}	20.5622	0.059	2	20.5622	0.003	2	20.5622	0.003	2	20.5622	0.003	2	20.5622	0.003	2	20.5622	0.003	2
897	362	478	4:SP3_SP3_SPD6	O[5x4]	C[3,7x4]	C[4,4,6]	6:6:4:	3:3:3:2:2:1:	3:3:3:3:	C[3,7x4]-6:C[7x4]-6:C[4,4,6]-4:	O[5x4]-3:O[5x4]-3:H[3,3x4]-3:H[3]-2:H[3x4]-2:H-1:	O[5x4]-3:O[5x4]-3:C[6]-3:C[6]-3:	O[5x4](C[3,7x4]H[3,3x4]H[3x4]O[5x4]H[3]H)(C[7x4]H[3,3x4]H[3x4]O[5x4]HH)(C[4,4,6]O[5x4]C[6]2)	C[3,7x4](O[5x4]C[4,4,6]C[7x4])2(H[3,3x4]C[7x4]H[3])(H[3]H[3,3x4])(H[3x4]C[7x4])(H)	C[4,4,6](O[5x4]C[3,7x4]C[7x4])2(C[6]C[6,6]H)(C[6]C[6]O)	O[5x4](C[3,7x4]H[3,3x4]H[3x4]O[5x4]H[3]H)(C[7x4]H[3,3x4]H[3x4]O[5x4]HH)(C[4,4,6]O[5x4]C[6]2){1|H<1>,1|O<2>,2|C<3>}	C[3,7x4](O[5x4]C[4,4,6]C[7x4])2(H[3,3x4]C[7x4]H[3])(H[3]H[3,3x4])(H[3x4]C[7x4])(H){2|C<3>,2|H<1>}	C[4,4,6](O[5x4]C[3,7x4]C[7x4])2(C[6]C[6,6]H)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<3>,1|O<2>,2|H<2>,3|H<1>}	121.8700	6.766	2	121.8700	45.773	2	121.8700	45.773	2	121.8700	45.773	2	121.8700	45.773	2	121.8700	45.773	2
897	426	478	4:SP3_SP3_SPD6	O[5x4]	C[7x4]	C[4,4,6]	6:6:4:	3:3:3:2:1:1:	3:3:3:3:	C[3,7x4]-6:C[7x4]-6:C[4,4,6]-4:	O[5x4]-3:O[5x4]-3:H[3,3x4]-3:H[3x4]-2:H-1:H-1:	O[5x4]-3:O[5x4]-3:C[6]-3:C[6]-3:	O[5x4](C[3,7x4]H[3,3x4]H[3x4]O[5x4]H[3]H)(C[7x4]H[3,3x4]H[3x4]O[5x4]HH)(C[4,4,6]O[5x4]C[6]2)	C[7x4](O[5x4]C[3,7x4]C[4,4,6])2(H[3,3x4]C[3,7x4]H[3])(H[3x4]C[3,7x4])(H)2	C[4,4,6](O[5x4]C[3,7x4]C[7x4])2(C[6]C[6,6]H)(C[6]C[6]O)	O[5x4](C[3,7x4]H[3,3x4]H[3x4]O[5x4]H[3]H)(C[7x4]H[3,3x4]H[3x4]O[5x4]HH)(C[4,4,6]O[5x4]C[6]2){1|H<1>,1|O<2>,2|C<3>}	C[7x4](O[5x4]C[3,7x4]C[4,4,6])2(H[3,3x4]C[3,7x4]H[3])(H[3x4]C[3,7x4])(H)2{1|H<1>,2|C<3>}	C[4,4,6](O[5x4]C[3,7x4]C[7x4])2(C[6]C[6,6]H)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<3>,1|O<2>,2|H<2>,3|H<1>}	109.8355	2.443	2	109.8355	5.969	2	109.8355	5.969	2	109.8355	5.969	2	109.8355	5.969	2	109.8355	5.969	2
897	454	454	5:SP3_SPD5_SPD5	O[4,5]	Ga[4,5]	Ga[4,5]	5:5:4:	3:3:4:1:1:	3:3:4:1:1:	Ga[4,5]-5:Ga[4,5]-5:C[5]-4:	O[4,5]-3:O[4,5]-3:N[5]-4:Cl-1:Cl-1:	O[4,5]-3:O[4,5]-3:N[5]-4:Cl-1:Cl-1:	O[4,5](Ga[4,5]O[4,5]N[5]Cl2)2(C[5]C[5]HH)	Ga[4,5](O[4,5]Ga[4,5]C[5])2(N[5]C[5]CC)(Cl)2	Ga[4,5](O[4,5]Ga[4,5]C[5])2(N[5]C[5]CC)(Cl)2	O[4,5](Ga[4,5]O[4,5]N[5]Cl2)2(C[5]C[5]HH){2|H<1>,6|C<4>}	Ga[4,5](O[4,5]Ga[4,5]C[5])2(N[5]C[5]CC)(Cl)2{2|Cl<1>,1|C<4>,1|N<4>,6|H<1>}	Ga[4,5](O[4,5]Ga[4,5]C[5])2(N[5]C[5]CC)(Cl)2{2|Cl<1>,1|C<4>,1|N<4>,6|H<1>}	106.2520	0.000	1	106.2520	0.000	1	106.2520	0.000	1	106.2520	0.000	1	106.2520	0.000	1	106.2520	0.000	1
897	454	474	5:SP3_SP3_SPD5	O[4,5]	Ga[4,5]	C[5]	5:5:4:	3:3:4:1:1:	3:4:1:1:	Ga[4,5]-5:Ga[4,5]-5:C[5]-4:	O[4,5]-3:O[4,5]-3:N[5]-4:Cl-1:Cl-1:	O[4,5]-3:C[5]-4:H-1:H-1:	O[4,5](Ga[4,5]O[4,5]N[5]Cl2)2(C[5]C[5]HH)	Ga[4,5](O[4,5]Ga[4,5]C[5])2(N[5]C[5]CC)(Cl)2	C[5](O[4,5]Ga[4,5]2)(C[5]N[5]HH)(H)2	O[4,5](Ga[4,5]O[4,5]N[5]Cl2)2(C[5]C[5]HH){2|H<1>,6|C<4>}	Ga[4,5](O[4,5]Ga[4,5]C[5])2(N[5]C[5]CC)(Cl)2{2|Cl<1>,1|C<4>,1|N<4>,6|H<1>}	C[5](O[4,5]Ga[4,5]2)(C[5]N[5]HH)(H)2{4|Cl<1>,1|N<4>,1|O<3>,2|C<4>}	126.5410	9.471	2	126.5410	89.700	2	126.5410	89.700	2	126.5410	89.700	2	126.5410	89.700	2	126.5410	89.700	2
897	454	818	5:SP3_SP2_SPD5	O[4,5]	Ga[4,4,5,5]	C[5]	5:4:3:	3:3:3:3:1:	3:3:3:	Ga[4,4,5,5]-5:Ga[4]-4:C[5]-3:	O[4,5]-3:O[4,5]-3:O[4,5]-3:O[4,5]-3:I-1:	O[4,5]-3:C[5]-3:C[6a]-3:	O[4,5](Ga[4,4,5,5]O[4,5]3I)(Ga[4]O[4,5]II)(C[5]C[6a]C[5])	Ga[4,4,5,5](O[4,5]Ga[4]C[5])4(I)	C[5](O[4,5]Ga[4,4,5,5]Ga[4])(C[5]O[4,5]C[6a])(C[6a]C[6a]2)	O[4,5](Ga[4,4,5,5]O[4,5]3I)(Ga[4]O[4,5]II)(C[5]C[6a]C[5]){1|Ga<4>,5|C<3>}	Ga[4,4,5,5](O[4,5]Ga[4]C[5])4(I){4|C<3>,4|I<1>}	C[5](O[4,5]Ga[4,4,5,5]Ga[4])(C[5]O[4,5]C[6a])(C[6a]C[6a]2){1|Ga<4>,2|H<1>,2|O<3>,3|I<1>,4|C<3>}	112.6070	1.363	4	112.6070	1.857	4	112.6070	1.857	4	112.6070	1.857	4	112.6070	1.857	4	112.6070	1.857	4
897	454	878	4:SP3_SP-NON_SPD5	O[4,5]	Ga[4,4,5,5]	Ga[4]	5:4:3:	3:3:3:3:1:	3:3:1:1:	Ga[4,4,5,5]-5:Ga[4]-4:C[5]-3:	O[4,5]-3:O[4,5]-3:O[4,5]-3:O[4,5]-3:I-1:	O[4,5]-3:O[4,5]-3:I-1:I-1:	O[4,5](Ga[4,4,5,5]O[4,5]3I)(Ga[4]O[4,5]II)(C[5]C[6a]C[5])	Ga[4,4,5,5](O[4,5]Ga[4]C[5])4(I)	Ga[4](O[4,5]Ga[4,4,5,5]C[5])2(I)2	O[4,5](Ga[4,4,5,5]O[4,5]3I)(Ga[4]O[4,5]II)(C[5]C[6a]C[5]){1|Ga<4>,5|C<3>}	Ga[4,4,5,5](O[4,5]Ga[4]C[5])4(I){4|C<3>,4|I<1>}	Ga[4](O[4,5]Ga[4,4,5,5]C[5])2(I)2{1|I<1>,2|O<3>,4|C<3>}	100.4414	1.506	4	100.4414	2.269	4	100.4414	2.269	4	100.4414	2.269	4	100.4414	2.269	4	100.4414	2.269	4
897	466	857	6:SP3_SP2_SP3	O[4,6]	C[6]	Ge[4,6]	3:3:4:	3:3:1:1:	3:3:2:	Ge[4,6]-3:Ge[4,6]-3:C[6]-4:	C[6,6a]-3:O[4,6]-3:H-1:H-1:	O[4,6]-3:O[4,6]-3:O[6]-2:	O[4,6](Ge[4,6]O[4,6]O[6])2(C[6]C[6,6a]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[4,6]Ge[4,6]2)(H)2	Ge[4,6](O[4,6]Ge[4,6]C[6])2(O[6]C[6,6a])	O[4,6](Ge[4,6]O[4,6]O[6])2(C[6]C[6,6a]HH){1|C<4>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[4,6]Ge[4,6]2)(H)2{1|H<1>,1|O<3>,2|C<3>,2|O<2>}	Ge[4,6](O[4,6]Ge[4,6]C[6])2(O[6]C[6,6a]){1|O<2>,3|C<3>,4|H<1>}	115.8780	2.330	4	115.8780	5.430	4	115.8780	5.430	4	115.8780	5.430	4	115.8780	5.430	4	115.8780	5.430	4
897	490	566	0:SP3_SP3_SPD6	O[4]	C	Ga[3x4]	6:4:4:	3:4:1:1:	3:3:3:3:3:3:	Ga[3x4]-6:Ga[4]-4:C-4:	O[4]-3:C-4:H-1:H-1:	O[4]-3:O[4]-3:O[4]-3:O[4]-3:O[4]-3:O[4]-3:	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH)	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	Ga[3x4](O[4]Ga[4]C)6	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH){2|Ga<4>,5|C<4>}	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	Ga[3x4](O[4]Ga[4]C)6{6|O<2>}	130.4703	1.339	3	130.4703	1.794	3	130.4703	1.794	3	130.4703	1.794	3	130.4703	1.794	3	130.4703	1.794	3
897	490	802	0:SP3_SP-NON_SP3	O[4]	C	H[4]	2:2:4:	3:4:1:1:	3:3:	H[4]-2:H[4]-2:C-4:	O[4]-3:C-4:H-1:H-1:	O[4]-3:O[4]-3:	O[4](H[4]O[4])2(CCHH)	C(O[4]H[4]2)(CH3)(H)2	H[4](O[4]H[4]C)2	O[4](H[4]O[4])2(CCHH)	C(O[4]H[4]2)(CH3)(H)2	H[4](O[4]H[4]C)2	130.1120	37.502	2	130.1120	1406.409	2	130.1120	1406.409	2	130.1120	1406.409	2	130.1120	1406.409	2	130.1120	1406.409	2
897	490	878	0:SP3_SP-NON_SP3	O[4]	C	Ga[4]	4:4:4:	3:3:1:1:	3:3:3:3:	Ga[4]-4:Ga[4]-4:C-4:	C[6a]-3:O[4]-3:H-1:H-1:	C[6a]-3:C[6a]-3:O[4]-3:O[4]-3:	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH)	C(C[6a]C[6a]2)(O[4]Ga[4]2)(H)2	Ga[4](C[6a]C[6a]2)2(O[4]Ga[4]C)2	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH){1|C<4>,8|C<3>}	C(C[6a]C[6a]2)(O[4]Ga[4]2)(H)2	Ga[4](C[6a]C[6a]2)2(O[4]Ga[4]C)2{4|F<1>,6|C<3>}	129.3210	1.598	2	129.3210	2.554	2	129.3210	2.554	2	129.3210	2.554	2	124.6929	11.235	19	124.6929	11.235	19
897	490	878	0:SP3_SP-NON_SP3	O[4]	C	Ga[4]	4:4:4:	3:3:4:1:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	C[6a]-3:O[4]-3:C-4:H-1:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	Ga[4](O[4]Ga[4]C)2(CH3)2	O[4](Ga[4]O[4]CC)2(CC[6a]CH){1|C<4>}	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	126.7240	2.751	2	126.7240	7.566	2	126.7240	7.566	2	126.7240	7.566	2	124.6929	11.235	19	124.6929	11.235	19
897	490	878	0:SP3_SP-NON_SP3	O[4]	C	Ga[4]	4:4:4:	3:4:1:1:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:C-4:H-1:H-1:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CCHH)	C(O[4]Ga[4]2)(CCHH)(H)2	Ga[4](O[4]Ga[4]C)2(CH3)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	C(O[4]Ga[4]2)(CCHH)(H)2	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	123.5375	0.952	2	123.5375	0.907	2	125.2733	5.195	4	122.9544	10.248	8	124.6929	11.235	19	124.6929	11.235	19
897	490	878	0:SP3_SP-NON_SP3	O[4]	C	Ga[4]	4:4:4:	3:4:1:1:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:C-4:H-1:H-1:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CCHH)	C(O[4]Ga[4]2)(CHHN)(H)2	Ga[4](O[4]Ga[4]C)2(CC3)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	C(O[4]Ga[4]2)(CHHN)(H)2	Ga[4](O[4]Ga[4]C)2(CC3)2{2|C<4>}	127.0090	1.621	2	127.0090	2.627	2	125.2733	5.195	4	122.9544	10.248	8	124.6929	11.235	19	124.6929	11.235	19
897	490	878	0:SP3_SP-NON_SP3	O[4]	C	Ga[4]	4:4:4:	3:4:1:1:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:Si-4:H-1:H-1:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CSiHH)	C(O[4]Ga[4]2)(SiC3)(H)2	Ga[4](O[4]Ga[4]C)2(CSiHH)2	O[4](Ga[4]O[4]CC)2(CSiHH){1|C<4>}	C(O[4]Ga[4]2)(SiC3)(H)2	Ga[4](O[4]Ga[4]C)2(CSiHH)2{2|C<4>}	120.6355	2.092	4	120.6355	4.378	4	120.6355	4.378	4	122.9544	10.248	8	124.6929	11.235	19	124.6929	11.235	19
897	490	878	0:SP3_SP-NON_SP3	O[4]	C	Ga[4]	4:4:4:	3:4:3:1:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:C-4:C-3:H-1:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CCCH)	C(O[4]Ga[4]2)(CH3)(COO)(H)	Ga[4](O[4]Ga[4]C)2(CH3)2	O[4](Ga[4]O[4]CC)2(CCCH){1|C<4>}	C(O[4]Ga[4]2)(CH3)(COO)(H)	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	126.5577	2.162	4	126.5577	4.674	4	126.5577	4.674	4	126.5577	4.674	4	124.6929	11.235	19	124.6929	11.235	19
897	490	878	0:SP3_SP-NON_SP3	O[4]	C	Ga[4]	6:4:4:	3:4:1:1:	3:3:2:2:	Ga[3x4]-6:Ga[4]-4:C-4:	O[4]-3:C-4:H-1:H-1:	O[4]-3:O[4]-3:O-2:O-2:	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH)	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	Ga[4](O[4]Ga[3x4]C)2(OC)2	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH){2|Ga<4>,5|C<4>}	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	Ga[4](O[4]Ga[3x4]C)2(OC)2{4|O<3>}	122.4030	0.848	3	122.4030	0.720	3	122.4030	0.720	3	122.4030	0.720	3	124.6929	11.235	19	124.6929	11.235	19
897	566	878	4:SP3_SP-NON_SPD6	O[4]	Ga[3x4]	Ga[4]	6:4:4:	3:3:3:3:3:3:	3:3:2:2:	Ga[3x4]-6:Ga[4]-4:C-4:	O[4]-3:O[4]-3:O[4]-3:O[4]-3:O[4]-3:O[4]-3:	O[4]-3:O[4]-3:O-2:O-2:	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH)	Ga[3x4](O[4]Ga[4]C)6	Ga[4](O[4]Ga[3x4]C)2(OC)2	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH){2|Ga<4>,5|C<4>}	Ga[3x4](O[4]Ga[4]C)6{6|O<2>}	Ga[4](O[4]Ga[3x4]C)2(OC)2{4|O<3>}	105.5077	0.234	3	105.5077	0.055	3	105.5077	0.055	3	105.5077	0.055	3	105.5077	0.055	3	105.5077	0.055	3
897	610	742	0:SP3_SP3_SP3	O[4]	B	B[4]	4:4:4:	3:1:1:1:	3:3:1:1:	B[4]-4:B[4]-4:B-4:	O[4]-3:F-1:F-1:F-1:	O[4]-3:O[4]-3:F-1:F-1:	O[4](B[4]O[4]FF)2(BF3)	B(O[4]B[4]2)(F)3	B[4](O[4]B[4]B)2(F)2	O[4](B[4]O[4]FF)2(BF3){1|B<4>}	B(O[4]B[4]2)(F)3	B[4](O[4]B[4]B)2(F)2{2|F<1>}	134.3450	2.633	2	134.3450	6.934	2	134.3450	6.934	2	134.3450	6.934	2	134.3450	6.934	2	134.3450	6.934	2
897	643	878	0:SP3_SP-NON_SP2	O[4]	C[6a]	Ga[4]	4:4:3:	3:3:3:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C[6a]-3:	C[6a]-3:C[6a]-3:O[4]-3:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(O[4]Ga[4]2)	Ga[4](O[4]C[6a]Ga[4])2(CCHH)2	O[4](Ga[4]O[4]CC)2(C[6a]C[6a]2){5|C<3>}	C[6a](C[6a]C[6a]2)2(O[4]Ga[4]2){1|O<3>,2|H<1>,4|C<4>,5|C<3>}	Ga[4](O[4]C[6a]Ga[4])2(CCHH)2{2|C<4>,4|C<3>}	127.6407	3.269	4	127.6407	10.688	4	127.6407	10.688	4	127.6407	10.688	4	127.6407	10.688	4	127.6407	10.688	4
897	742	742	4:SP3_SP3_SP3	O[4]	B[4]	B[4]	4:4:4:	3:3:1:1:	3:3:1:1:	B[4]-4:B[4]-4:B-4:	O[4]-3:O[4]-3:F-1:F-1:	O[4]-3:O[4]-3:F-1:F-1:	O[4](B[4]O[4]FF)2(BF3)	B[4](O[4]B[4]B)2(F)2	B[4](O[4]B[4]B)2(F)2	O[4](B[4]O[4]FF)2(BF3){1|B<4>}	B[4](O[4]B[4]B)2(F)2{2|F<1>}	B[4](O[4]B[4]B)2(F)2{2|F<1>}	91.1722	0.000	1	91.1722	0.000	1	91.1722	0.000	1	91.1722	0.000	1	91.1722	0.000	1	91.1722	0.000	1
897	770	878	0:SP3_SP-NON_SP2	O[4]	B	Ga[4]	4:4:3:	3:3:2:	3:3:4:4:	Ga[4]-4:Ga[4]-4:B-3:	C[6a]-3:O[4]-3:O-2:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(BC[6a]O)	B(C[6a]C[6a]2)(O[4]Ga[4]2)(OH)	Ga[4](O[4]Ga[4]B)2(CH3)2	O[4](Ga[4]O[4]CC)2(BC[6a]O){1|B<3>}	B(C[6a]C[6a]2)(O[4]Ga[4]2)(OH)	Ga[4](O[4]Ga[4]B)2(CH3)2{2|C<4>}	129.3650	6.515	2	129.3650	42.449	2	129.3650	42.449	2	129.3650	42.449	2	129.3650	42.449	2	129.3650	42.449	2
897	794	794	4:SP3_SPD5_SPD5	O[3x4]	C[6x4]	C[6x4]	5:5:3:	8:3:2:2:1:	8:3:2:2:1:	C[6x4]-5:C[6x4]-5:C-3:	C[3x4]-8:O[3x4]-3:H[3x4]-2:H[3x4]-2:H-1:	C[3x4]-8:O[3x4]-3:H[3x4]-2:H[3x4]-2:H-1:	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO)	C[6x4](C[3x4]C[6x4]H6)(O[3x4]C[6x4]C)(H[3x4]C[6x4])2(H)	C[6x4](C[3x4]C[6x4]H6)(O[3x4]C[6x4]C)(H[3x4]C[6x4])2(H)	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO){6|H<1>}	C[6x4](C[3x4]C[6x4]H6)(O[3x4]C[6x4]C)(H[3x4]C[6x4])2(H){1|H<1>}	C[6x4](C[3x4]C[6x4]H6)(O[3x4]C[6x4]C)(H[3x4]C[6x4])2(H){1|H<1>}	25.4993	0.000	1	25.4993	0.000	1	25.4993	0.000	1	25.4993	0.000	1	25.4993	0.000	1	25.4993	0.000	1
897	794	930	0:SP3_SP2_SPD5	O[3x4]	C[6x4]	C	5:5:3:	8:3:2:2:1:	3:3:1:	C[6x4]-5:C[6x4]-5:C-3:	C[3x4]-8:O[3x4]-3:H[3x4]-2:H[3x4]-2:H-1:	O[3x4]-3:N-3:O-1:	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO)	C[6x4](C[3x4]C[6x4]H6)(O[3x4]C[6x4]C)(H[3x4]C[6x4])2(H)	C(O[3x4]C[6x4]2)(NHN)(O)	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO){6|H<1>}	C[6x4](C[3x4]C[6x4]H6)(O[3x4]C[6x4]C)(H[3x4]C[6x4])2(H){1|H<1>}	C(O[3x4]C[6x4]2)(NHN)(O)	115.1145	1.631	2	115.1145	2.661	2	115.1145	2.661	2	115.1145	2.661	2	115.1145	2.661	2	115.1145	2.661	2
897	802	802	0:SP3_SP-NON_SP-NON	O[4]	H[4]	H[4]	2:2:1:	3:3:	3:3:	H[4]-2:H[4]-2:H-1:	O[4]-3:O[4]-3:	O[4]-3:O[4]-3:	O[4](H[4]O[4])2(H)	H[4](O[4]H[4]H)2	H[4](O[4]H[4]H)2	O[4](H[4]O[4])2(H)	H[4](O[4]H[4]H)2	H[4](O[4]H[4]H)2	63.7570	0.000	1	63.7570	0.000	1	63.7570	0.000	1	63.7570	0.000	1	61.1280	13.823	2	61.1280	13.823	2
897	802	802	0:SP3_SP-NON_SP-NON	O[4]	H[4]	H[4]	2:2:4:	3:3:	3:3:	H[4]-2:H[4]-2:C-4:	O[4]-3:O[4]-3:	O[4]-3:O[4]-3:	O[4](H[4]O[4])2(CCHH)	H[4](O[4]H[4]C)2	H[4](O[4]H[4]C)2	O[4](H[4]O[4])2(CCHH)	H[4](O[4]H[4]C)2	H[4](O[4]H[4]C)2	58.4990	0.000	1	58.4990	0.000	1	58.4990	0.000	1	58.4990	0.000	1	61.1280	13.823	2	61.1280	13.823	2
897	802	951	0:SP3_SP-NON_SP-NON	O[4]	H[4]	H	2:2:1:	3:3:	3:	H[4]-2:H[4]-2:H-1:	O[4]-3:O[4]-3:	O[4]-3:	O[4](H[4]O[4])2(H)	H[4](O[4]H[4]H)2	H(O[4]H[4]2)	O[4](H[4]O[4])2(H)	H[4](O[4]H[4]H)2	H(O[4]H[4]2)	107.1640	2.555	2	107.1640	6.530	2	107.1640	6.530	2	107.1640	6.530	2	107.1640	6.530	2	107.1640	6.530	2
897	818	878	0:SP3_SP-NON_SP2	O[4,5]	C[5]	Ga[4]	5:4:3:	3:3:3:	3:3:1:1:	Ga[4,4,5,5]-5:Ga[4]-4:C[5]-3:	O[4,5]-3:C[5]-3:C[6a]-3:	O[4,5]-3:O[4,5]-3:I-1:I-1:	O[4,5](Ga[4,4,5,5]O[4,5]3I)(Ga[4]O[4,5]II)(C[5]C[6a]C[5])	C[5](O[4,5]Ga[4,4,5,5]Ga[4])(C[5]O[4,5]C[6a])(C[6a]C[6a]2)	Ga[4](O[4,5]Ga[4,4,5,5]C[5])2(I)2	O[4,5](Ga[4,4,5,5]O[4,5]3I)(Ga[4]O[4,5]II)(C[5]C[6a]C[5]){1|Ga<4>,5|C<3>}	C[5](O[4,5]Ga[4,4,5,5]Ga[4])(C[5]O[4,5]C[6a])(C[6a]C[6a]2){1|Ga<4>,2|H<1>,2|O<3>,3|I<1>,4|C<3>}	Ga[4](O[4,5]Ga[4,4,5,5]C[5])2(I)2{1|I<1>,2|O<3>,4|C<3>}	129.1923	6.389	4	129.1923	40.814	4	129.1923	40.814	4	129.1923	40.814	4	129.1923	40.814	4	129.1923	40.814	4
897	857	857	6:SP3_SP2_SP2	O[4,6]	Ge[4,6]	Ge[4,6]	3:3:4:	3:3:2:	3:3:2:	Ge[4,6]-3:Ge[4,6]-3:C[6]-4:	O[4,6]-3:O[4,6]-3:O[6]-2:	O[4,6]-3:O[4,6]-3:O[6]-2:	O[4,6](Ge[4,6]O[4,6]O[6])2(C[6]C[6,6a]HH)	Ge[4,6](O[4,6]Ge[4,6]C[6])2(O[6]C[6,6a])	Ge[4,6](O[4,6]Ge[4,6]C[6])2(O[6]C[6,6a])	O[4,6](Ge[4,6]O[4,6]O[6])2(C[6]C[6,6a]HH){1|C<4>,3|C<3>}	Ge[4,6](O[4,6]Ge[4,6]C[6])2(O[6]C[6,6a]){1|O<2>,3|C<3>,4|H<1>}	Ge[4,6](O[4,6]Ge[4,6]C[6])2(O[6]C[6,6a]){1|O<2>,3|C<3>,4|H<1>}	104.1635	0.573	2	104.1635	0.329	2	104.1635	0.329	2	104.1635	0.329	2	104.1635	0.329	2	104.1635	0.329	2
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:3:	3:3:4:4:	3:3:4:4:	Ga[4]-4:Ga[4]-4:B-3:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(BC[6a]O)	Ga[4](O[4]Ga[4]B)2(CH3)2	Ga[4](O[4]Ga[4]B)2(CH3)2	O[4](Ga[4]O[4]CC)2(BC[6a]O){1|B<3>}	Ga[4](O[4]Ga[4]B)2(CH3)2{2|C<4>}	Ga[4](O[4]Ga[4]B)2(CH3)2{2|C<4>}	101.0040	0.000	1	101.0040	0.000	1	101.0040	0.000	1	103.3137	4.612	3	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:3:	3:3:4:4:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C[6a]-3:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(C[6a]C[6a]2)	Ga[4](O[4]C[6a]Ga[4])2(CCHH)2	Ga[4](O[4]C[6a]Ga[4])2(CCHH)2	O[4](Ga[4]O[4]CC)2(C[6a]C[6a]2){5|C<3>}	Ga[4](O[4]C[6a]Ga[4])2(CCHH)2{2|C<4>,4|C<3>}	Ga[4](O[4]C[6a]Ga[4])2(CCHH)2{2|C<4>,4|C<3>}	104.4685	1.105	2	104.4685	1.221	2	104.4685	1.221	2	103.3137	4.612	3	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:4:	3:3:3:3:	3:3:3:3:	Ga[4]-4:Ga[4]-4:C-4:	C[6a]-3:C[6a]-3:O[4]-3:O[4]-3:	C[6a]-3:C[6a]-3:O[4]-3:O[4]-3:	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH)	Ga[4](C[6a]C[6a]2)2(O[4]Ga[4]C)2	Ga[4](C[6a]C[6a]2)2(O[4]Ga[4]C)2	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH){1|C<4>,8|C<3>}	Ga[4](C[6a]C[6a]2)2(O[4]Ga[4]C)2{4|F<1>,6|C<3>}	Ga[4](C[6a]C[6a]2)2(O[4]Ga[4]C)2{4|F<1>,6|C<3>}	101.3220	0.000	1	101.3220	0.000	1	101.3220	0.000	1	101.3220	0.000	1	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:4:	3:3:4:4:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CCCH)	Ga[4](O[4]Ga[4]C)2(CH3)2	Ga[4](O[4]Ga[4]C)2(CH3)2	O[4](Ga[4]O[4]CC)2(CCCH){1|C<4>}	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	104.3420	0.082	2	104.3420	0.007	2	101.9914	10.391	7	101.4672	11.105	8	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:4:	3:3:4:4:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CCHH)	Ga[4](O[4]Ga[4]C)2(CC3)2	Ga[4](O[4]Ga[4]C)2(CC3)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	Ga[4](O[4]Ga[4]C)2(CC3)2{2|C<4>}	Ga[4](O[4]Ga[4]C)2(CC3)2{2|C<4>}	103.1360	0.000	1	103.1360	0.000	1	101.9914	10.391	7	101.4672	11.105	8	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:4:	3:3:4:4:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CCHH)	Ga[4](O[4]Ga[4]C)2(CH3)2	Ga[4](O[4]Ga[4]C)2(CH3)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	99.1162	0.000	1	99.1162	0.000	1	101.9914	10.391	7	101.4672	11.105	8	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:4:	3:3:4:4:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CC[6a]CH)	Ga[4](O[4]Ga[4]C)2(CH3)2	Ga[4](O[4]Ga[4]C)2(CH3)2	O[4](Ga[4]O[4]CC)2(CC[6a]CH){1|C<4>}	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	Ga[4](O[4]Ga[4]C)2(CH3)2{2|C<4>}	106.0850	0.000	1	106.0850	0.000	1	101.9914	10.391	7	101.4672	11.105	8	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:4:	3:3:4:4:	3:3:4:4:	Ga[4]-4:Ga[4]-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](Ga[4]O[4]CC)2(CSiHH)	Ga[4](O[4]Ga[4]C)2(CSiHH)2	Ga[4](O[4]Ga[4]C)2(CSiHH)2	O[4](Ga[4]O[4]CC)2(CSiHH){1|C<4>}	Ga[4](O[4]Ga[4]C)2(CSiHH)2{2|C<4>}	Ga[4](O[4]Ga[4]C)2(CSiHH)2{2|C<4>}	98.4593	0.067	2	98.4593	0.004	2	101.9914	10.391	7	101.4672	11.105	8	101.9167	8.617	12	101.9167	8.617	12
897	878	878	4:SP3_SP-NON_SP-NON	O[4]	Ga[4]	Ga[4]	4:4:4:	3:3:4:4:	3:3:4:4:	Si-4:Ga[4]-4:Ga[4]-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4]-3:O[4]-3:C-4:C-4:	O[4](SiC[6a]2C[6])(Ga[4]O[4]CC)2	Ga[4](O[4]Ga[4]Si)2(CH3)2	Ga[4](O[4]Ga[4]Si)2(CH3)2	O[4](SiC[6a]2C[6])(Ga[4]O[4]CC)2{1|Si<4>}	Ga[4](O[4]Ga[4]Si)2(CH3)2{2|C<4>}	Ga[4](O[4]Ga[4]Si)2(CH3)2{2|C<4>}	97.7979	0.000	1	97.7979	0.000	1	97.7979	0.000	1	101.4672	11.105	8	101.9167	8.617	12	101.9167	8.617	12
897	878	880	0:SP3_SP-NON_SP3	O[4]	Ga[4]	Si	4:4:4:	3:3:4:4:	3:3:3:3:	Si-4:Ga[4]-4:Ga[4]-4:	O[4]-3:O[4]-3:C-4:C-4:	C[6a]-3:C[6a]-3:O[4]-3:C[6]-3:	O[4](SiC[6a]2C[6])(Ga[4]O[4]CC)2	Ga[4](O[4]Ga[4]Si)2(CH3)2	Si(C[6a]C[6a]2)2(O[4]Ga[4]2)(C[6]C[6]2)	O[4](SiC[6a]2C[6])(Ga[4]O[4]CC)2{1|Si<4>}	Ga[4](O[4]Ga[4]Si)2(CH3)2{2|C<4>}	Si(C[6a]C[6a]2)2(O[4]Ga[4]2)(C[6]C[6]2)	130.1820	0.696	2	130.1820	0.484	2	130.1820	0.484	2	130.1820	0.484	2	130.1820	0.484	2	130.1820	0.484	2
898	74	74	4:SP1_SP3_SP3	C[4]	N[4]	N[4]	3:3:	3:3:2:	3:3:2:	N[4]-3:N[4]-3:	C[6a]-3:P[4]-3:C[4]-2:	C[6a]-3:P[4]-3:C[4]-2:	C[4](N[4]C[6a]P[4])2	N[4](C[6a]C[6a]2)(P[4]N[4]N)(C[4]N[4])	N[4](C[6a]C[6a]2)(P[4]N[4]N)(C[4]N[4])	C[4](N[4]C[6a]P[4])2{1|N<3>,4|C<3>}	N[4](C[6a]C[6a]2)(P[4]N[4]N)(C[4]N[4]){2|C<4>,3|C<3>}	N[4](C[6a]C[6a]2)(P[4]N[4]N)(C[4]N[4]){2|C<4>,3|C<3>}	96.7203	0.000	1	96.7203	0.000	1	96.7203	0.000	1	96.7203	0.000	1	96.7203	0.000	1	96.7203	0.000	1
898	226	902	4:SP1_SP2_SP2	C[4]	O[4]	C[3,4]	3:2:	3:2:	3:2:2:	C[3,4]-3:O[4]-2:	C[3,4]-3:C[4]-2:	C[3,4]-3:C[3]-2:C[4]-2:	C[4](C[3,4]C[3,4]C[3])(O[4]C[3,4])	O[4](C[3,4]C[3,4]C[3])(C[4]C[3,4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	C[4](C[3,4]C[3,4]C[3])(O[4]C[3,4])	O[4](C[3,4]C[3,4]C[3])(C[4]C[3,4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	79.3282	0.000	1	79.3282	0.000	1	79.3282	0.000	1	79.3282	0.000	1	79.3282	0.000	1	79.3282	0.000	1
898	238	802	0:SP1_SP-NON_SPD7	C[4]	C[3x3,4]	H[4]	7:2:	6:4:5:3:4:4:2:	4:2:	C[3x3,4]-7:H[4]-2:	C[3x3]-6:C[3x3]-4:C[3,3]-5:C[3,3]-3:C[6]-4:C[4]-4:C[4]-2:	C[4]-4:C[4]-2:	C[4](C[3x3,4]C[3,3]2C[3x3]2C[4]C[6])(H[4]C[4])	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4])	H[4](C[4]C[3x3,4]HH)(C[4]C[3x3,4])	C[4](C[3x3,4]C[3,3]2C[3x3]2C[4]C[6])(H[4]C[4]){1|C<5>,1|H<2>,2|C<4>,7|H<1>}	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4]){2|O<2>,3|H<1>,4|C<4>}	H[4](C[4]C[3x3,4]HH)(C[4]C[3x3,4])	112.8570	0.000	1	112.8570	0.000	1	112.8570	0.000	1	112.8570	0.000	1	112.8570	0.000	1	112.8570	0.000	1
898	478	478	4:SP1_SP3_SP3	C[4]	C[4]	C[4]	4:4:	4:3:2:1:	4:3:2:1:	C[4]-4:C[4]-4:	C[4]-4:C[6]-3:C[4]-2:H-1:	C[4]-4:C[6]-3:C[4]-2:H-1:	C[4](C[4]C[4]C[6]H)2	C[4](C[4]C[4]C[6]C)(C[6]C[6]2)(C[4]C[4])(H)	C[4](C[4]C[4]C[6]C)(C[6]C[6]2)(C[4]C[4])(H)	C[4](C[4]C[4]C[6]H)2{2|C<3>,4|C<2>}	C[4](C[4]C[4]C[6]C)(C[6]C[6]2)(C[4]C[4])(H){1|C<3>,1|H<1>,4|C<2>}	C[4](C[4]C[4]C[6]C)(C[6]C[6]2)(C[4]C[4])(H){1|C<3>,1|H<1>,4|C<2>}	89.2686	0.000	1	89.2686	0.000	1	89.2686	0.000	1	89.2686	0.000	1	89.2686	0.000	1	89.2686	0.000	1
898	478	846	4:SP1_SP2_SP3	C[4,6]	C[4,3x6]	C[4,4,6,6]	3:4:	3:2:3:3:	3:4:2:	C[4,4,6,6]-3:C[4,3x6]-4:	C[4,4,6,6]-3:C[4,6]-2:C[3x6]-3:C-3:	C[4,4,6,6]-3:C[4,3x6]-4:C[4,6]-2:	C[4,6](C[4,4,6,6]C[4,4,6,6]C[4,3x6])(C[4,3x6]C[4,4,6,6]C[3x6]C)	C[4,3x6](C[4,4,6,6]C[4,4,6,6]C[4,6])(C[4,6]C[4,4,6,6])(C[3x6]C[3x6]H)(CC[5a]2)	C[4,4,6,6](C[4,4,6,6]C[4,3x6]C[4,6])(C[4,3x6]C[3x6]C[4,6]C)(C[4,6]C[4,3x6])	C[4,6](C[4,4,6,6]C[4,4,6,6]C[4,3x6])(C[4,3x6]C[4,4,6,6]C[3x6]C){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[4,3x6](C[4,4,6,6]C[4,4,6,6]C[4,6])(C[4,6]C[4,4,6,6])(C[3x6]C[3x6]H)(CC[5a]2){1|C<4>,1|H<1>}	C[4,4,6,6](C[4,4,6,6]C[4,3x6]C[4,6])(C[4,3x6]C[3x6]C[4,6]C)(C[4,6]C[4,3x6]){1|H<1>,2|C<3>}	118.5990	0.000	1	118.5990	0.000	1	118.5990	0.000	1	118.5990	0.000	1	118.5990	0.000	1	118.5990	0.000	1
898	478	846	6:SP1_SP2_SP3	C[4,6]	C[4,3x6]	C[4,4,6,6]	3:4:	3:2:3:4:	3:4:2:	C[4,4,6,6]-3:C[4,3x6]-4:	C[4,4,6,6]-3:C[4,6]-2:C[3x6]-3:C-4:	C[4,4,6,6]-3:C[4,3x6]-4:C[4,6]-2:	C[4,6](C[4,4,6,6]C[4,4,6,6]C[4,3x6])(C[4,3x6]C[4,4,6,6]C[3x6]C)	C[4,3x6](C[4,4,6,6]C[4,4,6,6]C[4,6])(C[4,6]C[4,4,6,6])(C[3x6]C[3x6]H)(CH3)	C[4,4,6,6](C[4,4,6,6]C[4,3x6]C[4,6])(C[4,3x6]C[3x6]C[4,6]C)(C[4,6]C[4,3x6])	C[4,6](C[4,4,6,6]C[4,4,6,6]C[4,3x6])(C[4,3x6]C[4,4,6,6]C[3x6]C){1|C<2>,1|H<1>,2|C<3>}	C[4,3x6](C[4,4,6,6]C[4,4,6,6]C[4,6])(C[4,6]C[4,4,6,6])(C[3x6]C[3x6]H)(CH3){1|C<4>,1|H<1>}	C[4,4,6,6](C[4,4,6,6]C[4,3x6]C[4,6])(C[4,3x6]C[3x6]C[4,6]C)(C[4,6]C[4,3x6]){1|C<3>,1|C<4>,1|H<1>}	121.9920	0.000	1	121.9920	0.000	1	121.9920	0.000	1	121.9920	0.000	1	121.9920	0.000	1	121.9920	0.000	1
898	478	902	4:SP1_SP2_SP3	C[4]	C[4,4x6]	C[3,4]	4:3:	4:4:2:1:	5:4:2:	C[4,4x6]-4:C[3,4]-3:	C[3,4,4x6]-4:C[4,4,4x6]-4:C[4]-2:H-1:	C[3,4,4,4x6]-5:C[3,4,4x6]-4:C[4]-2:	C[4](C[4,4x6]C[3,4,4x6]C[4,4,4x6]H)(C[3,4]C[3,4,4,4x6]C[3,4,4x6])	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H)	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6])	C[4](C[4,4x6]C[3,4,4x6]C[4,4,4x6]H)(C[3,4]C[3,4,4,4x6]C[3,4,4x6]){1|P<4>,2|C<3>,2|C<4>,2|H<1>}	C[4,4x6](C[3,4,4x6]C[3,4,4,4x6]C[3,4]H)(C[4,4,4x6]C[4x4,6,6]2H)(C[4]C[3,4])(H){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6]){1|C<3>,2|C<4>,2|H<1>}	91.7048	0.000	1	91.7048	0.000	1	91.7048	0.000	1	91.7048	0.000	1	91.7048	0.000	1	91.7048	0.000	1
898	486	486	6:SP1_SP3_SP3	C[4,4x6]	C[3,4,8x6]	C[3,4,8x6]	4:4:	3:3:2:2:	3:3:2:2:	C[3,4,8x6]-4:C[3,4,8x6]-4:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[4,4x6]-2:C[4,4x6]-2:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[4,4x6]-2:C[4,4x6]-2:	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2	C[4,4x6](C[3,4,8x6]C[3,3,4x6]2C[4,4x6])2{1|C<5>}	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2{1|N<2>,2|C<3>}	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2{1|N<2>,2|C<3>}	109.1700	0.000	2	109.1700	0.000	2	109.1700	0.000	2	109.1700	0.000	2	109.1700	0.000	2	109.1700	0.000	2
898	778	898	4:SP1_SP1_SPD5	C[4]	C[3,3,4,4]	C[4]	5:2:	5:2:2:2:2:	5:2:	C[3,3,4,4]-5:C[4]-2:	C[3,3,4,4]-5:C[3]-2:C[3]-2:C[4]-2:C[4]-2:	C[3,3,4,4]-5:C[4]-2:	C[4](C[3,3,4,4]C[3,3,4,4]C[3]2C[4])(C[4]C[3,3,4,4])	C[3,3,4,4](C[3,3,4,4]C[3]2C[4]2)(C[3]C[3,3,4,4])2(C[4]C[4])2	C[4](C[3,3,4,4]C[3,3,4,4]C[3]2C[4])(C[4]C[3,3,4,4])	C[4](C[3,3,4,4]C[3,3,4,4]C[3]2C[4])(C[4]C[3,3,4,4]){1|C<2>}	C[3,3,4,4](C[3,3,4,4]C[3]2C[4]2)(C[3]C[3,3,4,4])2(C[4]C[4])2	C[4](C[3,3,4,4]C[3,3,4,4]C[3]2C[4])(C[4]C[3,3,4,4]){1|C<2>}	90.2576	3.062	2	90.2576	9.376	2	90.2576	9.376	2	90.2576	9.376	2	90.2576	9.376	2	90.2576	9.376	2
898	794	920	4:SP1_SP3_SPD5	C[4]	C[4]	O[3,3,4]	4:5:	3:2:2:1:1:	3:3:5:2:	O[3,3,4]-4:C[4]-5:	C[3,4]-3:C[4]-2:O-2:H-1:H-1:	C[3,4]-3:O[3,3]-3:C[3]-5:C[4]-2:	C[4](O[3,3,4]C[3,4]O[3,3]C[3])(C[4]C[3,4]HHO)	C[4](C[3,4]O[3,3,4]O[3,3])(C[4]O[3,3,4])(OC)(H)2	O[3,3,4](C[3,4]O[3,3]C[4])(O[3,3]C[3,4]C[3])(C[3]O[3,3]CHH)(C[4]C[4])	C[4](O[3,3,4]C[3,4]O[3,3]C[3])(C[4]C[3,4]HHO){1|C<4>,2|H<1>}	C[4](C[3,4]O[3,3,4]O[3,3])(C[4]O[3,3,4])(OC)(H)2{1|C<5>}	O[3,3,4](C[3,4]O[3,3]C[4])(O[3,3]C[3,4]C[3])(C[3]O[3,3]CHH)(C[4]C[4]){1|O<2>,2|H<1>}	114.1830	0.000	1	114.1830	0.000	1	114.1830	0.000	1	114.1830	0.000	1	114.1830	0.000	1	114.1830	0.000	1
898	846	846	4:SP1_SP2_SP2	C[4,4]	C[3x4]	C[3x4]	3:3:	3:2:2:	3:2:2:	C[3x4]-3:C[3x4]-3:	C[4,4]-3:C[4,4]-2:O[4,4]-2:	C[4,4]-3:C[4,4]-2:O[4,4]-2:	C[4,4](C[3x4]C[4,4]O[4,4])2	C[3x4](C[4,4]C[3x4]N)(C[4,4]C[3x4])(O[4,4]C[3x4])	C[3x4](C[4,4]C[3x4]N)(C[4,4]C[3x4])(O[4,4]C[3x4])	C[4,4](C[3x4]C[4,4]O[4,4])2{1|N<4>}	C[3x4](C[4,4]C[3x4]N)(C[4,4]C[3x4])(O[4,4]C[3x4])	C[3x4](C[4,4]C[3x4]N)(C[4,4]C[3x4])(O[4,4]C[3x4])	86.9879	0.000	1	86.9879	0.000	1	86.9879	0.000	1	86.9879	0.000	1	86.9879	0.000	1	90.4669	24.207	2
898	846	846	4:SP1_SP2_SP2	C[4]	C[4]	C[4]	3:3:	2:2:1:	2:2:1:	C[4]-3:C[4]-3:	C[4]-2:C[4]-2:C-1:	C[4]-2:C[4]-2:C-1:	C[4](C[4]C[4]C)2	C[4](C[4]C[4])2(C)	C[4](C[4]C[4])2(C)	C[4](C[4]C[4]C)2	C[4](C[4]C[4])2(C){1|C<1>}	C[4](C[4]C[4])2(C){1|C<1>}	93.9459	0.000	1	93.9459	0.000	1	93.9459	0.000	1	93.9459	0.000	1	93.9459	0.000	1	90.4669	24.207	2
898	846	898	4:SP1_SP1_SP2	C[4]	C[4,4]	C[4]	3:2:	3:2:2:	3:2:	C[4,4]-3:C[4]-2:	C[4,4]-3:C[4]-2:C[4]-2:	C[4,4]-3:C[4]-2:	C[4](C[4,4]C[4,4]C[4])(C[4]C[4,4])	C[4,4](C[4,4]C[4]2)(C[4]C[4])2	C[4](C[4,4]C[4,4]C[4])(C[4]C[4,4])	C[4](C[4,4]C[4,4]C[4])(C[4]C[4,4]){1|C<2>}	C[4,4](C[4,4]C[4]2)(C[4]C[4])2	C[4](C[4,4]C[4,4]C[4])(C[4]C[4,4]){1|C<2>}	75.9459	71.477	2	75.9459	5109.018	2	75.9459	5109.018	2	75.9459	5109.018	2	75.9459	5109.018	2	75.9459	5109.018	2
898	879	879	4:SP1_SP-NON_SP-NON	C[4]	Cl[4]	Cl[4]	2:2:	2:2:	2:2:	Cl[4]-2:Cl[4]-2:	C[4]-2:C[4]-2:	C[4]-2:C[4]-2:	C[4](Cl[4]C[4])2	Cl[4](C[4]Cl[4])2	Cl[4](C[4]Cl[4])2	C[4](Cl[4]C[4])2	Cl[4](C[4]Cl[4])2	Cl[4](C[4]Cl[4])2	117.4000	0.000	1	117.4000	0.000	1	117.4000	0.000	1	117.4000	0.000	1	117.4000	0.000	1	117.4000	0.000	1
898	898	898	4:SP1_SP1_SP1	C[4]	C[4]	C[4]	2:2:	2:2:	2:2:	C[4]-2:C[4]-2:	C[4]-2:C[4]-2:	C[4]-2:C[4]-2:	C[4](C[4]C[4])2	C[4](C[4]C[4])2	C[4](C[4]C[4])2	C[4](C[4]C[4])2	C[4](C[4]C[4])2	C[4](C[4]C[4])2	90.0000	0.000	1	90.0000	0.000	1	90.0000	0.000	1	90.0000	0.000	1	90.0000	0.000	1	90.0000	0.000	1
900	18	880	0:SP-NON_SP3_SPD6	Cl	B[5x3,5x5,20x6]	Si	6:4:	6:6:6:6:6:2:	2:3:4:4:	B[5x3,5x5,20x6]-6:Si-4:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:Cl-2:	Cl-2:C[6a]-3:C-4:C-4:	Cl(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC[6a]CC)	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)3(ClSi)	Si(ClB[5x3,5x5,20x6])(C[6a]C[6a]2)(CH3)2	Cl(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC[6a]CC)	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)2(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)3(ClSi){2|Cl<1>,1|B<6>,3|H<1>}	Si(ClB[5x3,5x5,20x6])(C[6a]C[6a]2)(CH3)2	116.2600	0.000	1	116.2600	0.000	1	116.2600	0.000	1	116.2600	0.000	1	121.6145	57.341	2	121.6145	57.341	2
900	18	880	0:SP-NON_SP3_SPD6	Cl	B[5x3,5x5,20x6]	Si	6:4:	6:6:6:6:6:2:	2:4:4:4:	B[5x3,5x5,20x6]-6:Si-4:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:Cl-2:	Cl-2:C-4:C-4:C-4:	Cl(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC3)	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)5(ClSi)	Si(ClB[5x3,5x5,20x6])(CCCH)3	Cl(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SiC3)	B[5x3,5x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4Cl)5(ClSi){5|Cl<1>,1|B<6>}	Si(ClB[5x3,5x5,20x6])(CCCH)3	126.9690	0.000	1	126.9690	0.000	1	126.9690	0.000	1	126.9690	0.000	1	121.6145	57.341	2	121.6145	57.341	2
900	490	490	0:SP-NON_SP3_SP3	Cl	C	C	4:4:	2:1:1:1:	2:1:1:1:	C-4:C-4:	Cl-2:Cl-1:Cl-1:H-1:	Cl-2:Cl-1:Cl-1:H-1:	Cl(CCl2H)2	C(ClC)(Cl)2(H)	C(ClC)(Cl)2(H)	Cl(CCl2H)2	C(ClC)(Cl)2(H)	C(ClC)(Cl)2(H)	85.8258	0.000	1	85.8258	0.000	1	85.8258	0.000	1	85.8258	0.000	1	85.8258	0.000	1	85.8258	0.000	1
900	490	876	0:SP-NON_SP-NON_SP3	Cl	C	H	4:2:	2:1:1:1:	4:2:	C-4:H-2:	Cl-2:Cl-1:Cl-1:H-1:	C-4:Cl-2:	Cl(CCl2H)(HC)	C(ClH)(Cl)2(H)	H(CCHH)(ClC)	Cl(CCl2H)(HC)	C(ClH)(Cl)2(H)	H(CCHH)(ClC)	145.4040	0.000	1	145.4040	0.000	1	145.4040	0.000	1	145.4040	0.000	1	145.4040	0.000	1	145.4040	0.000	1
900	490	900	0:SP-NON_SP-NON_SP3	Cl	C	Cl	4:2:	2:1:1:1:	4:2:	C-4:Cl-2:	Cl-2:Cl-1:H-1:H-1:	C-4:Cl-2:	Cl(CClHH)(ClC)	C(ClCl)(Cl)(H)2	Cl(CClHH)(ClC)	Cl(CClHH)(ClC)	C(ClCl)(Cl)(H)2	Cl(CClHH)(ClC)	101.3060	0.000	1	101.3060	0.000	1	101.3060	0.000	1	101.3060	0.000	1	101.3060	0.000	1	101.3060	0.000	1
900	643	643	0:SP-NON_SP2_SP2	Cl	C[6a]	C[6a]	3:3:	3:2:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:Cl-2:	N[6a]-2:N[6a]-2:Cl-2:	Cl(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(ClC[6a])	C[6a](N[6a]C[6a])2(ClC[6a])	Cl(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(ClC[6a]){1|C<3>,1|H<1>}	C[6a](N[6a]C[6a])2(ClC[6a]){1|C<1>,1|C<3>,1|C<4>}	106.0350	0.000	1	106.0350	0.000	1	106.0350	0.000	1	106.0350	0.000	1	106.6660	0.796	2	106.6660	0.796	2
900	643	643	0:SP-NON_SP2_SP2	Cl	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:Cl-2:	C[6a]-3:C[6a]-3:Cl-2:	Cl(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(ClC[6a])	C[6a](C[6a]C[6a]H)2(ClC[6a])	Cl(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(ClC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(ClC[6a]){1|C<3>,2|H<1>}	107.2970	0.000	1	107.2970	0.000	1	107.2970	0.000	1	107.2970	0.000	1	106.6660	0.796	2	106.6660	0.796	2
900	790	790	0:SP-NON_SP-NON_SP-NON	Cl	Cl	Cl	1:1:	2:	2:	Cl-1:Cl-1:	Cl-2:	Cl-2:	Cl(Cl)2	Cl(ClCl)	Cl(ClCl)	Cl(Cl)2	Cl(ClCl)	Cl(ClCl)	105.6180	0.000	1	105.6180	0.000	1	105.6180	0.000	1	105.6180	0.000	1	105.6180	0.000	1	105.6180	0.000	1
900	790	930	0:SP-NON_SP-NON_SP2	Cl	Cl	C	3:1:	2:	2:1:1:	C-3:Cl-1:	Cl-2:	Cl-2:H-1:H-1:	Cl(CHH)(Cl)	Cl(ClC)	C(ClCl)(H)2	Cl(CHH)(Cl)	Cl(ClC)	C(ClCl)(H)2	60.5941	0.000	1	60.5941	0.000	1	60.5941	0.000	1	60.5941	0.000	1	60.5941	0.000	1	60.5941	0.000	1
900	900	983	0:SP-NON_SP-NON_SP1	Cl	Cl	C	2:2:	2:2:	2:1:	C-2:Cl-2:	C-2:Cl-2:	Cl-2:Cl-1:	Cl(CCl)(ClC)	Cl(CCl)(ClC)	C(ClCl)(Cl)	Cl(CCl)(ClC)	Cl(CCl)(ClC)	C(ClCl)(Cl)	115.5595	26.346	2	115.5595	694.117	2	115.5595	694.117	2	115.5595	694.117	2	115.5595	694.117	2	115.5595	694.117	2
900	984	984	0:SP-NON_SP-NON_SP-NON	Cl	Ga	Ga	4:4:	2:1:1:1:	2:1:1:1:	Ga-4:Ga-4:	Cl-2:Cl-1:Cl-1:Cl-1:	Cl-2:Cl-1:Cl-1:Cl-1:	Cl(GaCl3)2	Ga(ClGa)(Cl)3	Ga(ClGa)(Cl)3	Cl(GaCl3)2	Ga(ClGa)(Cl)3	Ga(ClGa)(Cl)3	111.6895	1.735	6	111.6895	3.010	6	111.6895	3.010	6	111.6895	3.010	6	114.0195	20.768	8	114.0195	20.768	8
900	984	984	0:SP-NON_SP-NON_SP-NON	Cl	Ga	Ga	4:4:	3:3:2:2:	3:3:2:2:	Ga-4:Ga-4:	C[6a]-3:C[6a]-3:Cl-2:Cl-2:	C[6a]-3:C[6a]-3:Cl-2:Cl-2:	Cl(GaC[6a]2Cl)2	Ga(C[6a]C[4,6a]C[6a])2(ClGa)2	Ga(C[6a]C[4,6a]C[6a])2(ClGa)2	Cl(GaC[6a]2Cl)2	Ga(C[6a]C[4,6a]C[6a])2(ClGa)2	Ga(C[6a]C[4,6a]C[6a])2(ClGa)2	121.0095	0.183	2	121.0095	0.034	2	121.0095	0.034	2	121.0095	0.034	2	114.0195	20.768	8	114.0195	20.768	8
902	26	26	3:SP2_SP1_SP1	C[3]	C[3]	C[3]	2:2:1:	3:2:	3:2:	C[3]-2:C[3]-2:O-1:	C[3]-3:C[3]-2:	C[3]-3:C[3]-2:	C[3](C[3]C[3])2(O)	C[3](C[3]C[3]O)(C[3]C[3])	C[3](C[3]C[3]O)(C[3]C[3])	C[3](C[3]C[3])2(O)	C[3](C[3]C[3]O)(C[3]C[3])	C[3](C[3]C[3]O)(C[3]C[3])	79.7783	0.000	1	79.7783	0.000	1	79.7783	0.000	1	79.7783	0.000	1	79.7783	0.000	1	79.7783	0.000	1
902	26	206	0:SP2_SP1_SP1	C[3,6]	C[3]	C[6]	3:2:2:	3:3:	3:2:	C[3,6]-3:C[3]-2:C[6]-2:	C[3,6]-3:C[3,6]-3:	C[3,6]-3:C[6]-2:	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6])	C[3](C[3,6]C[3,6]C[6])2	C[6](C[3,6]C[3,6]C[3])(C[6]C[6])	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6]){1|C<2>}	C[3](C[3,6]C[3,6]C[6])2{2|C<2>}	C[6](C[3,6]C[3,6]C[3])(C[6]C[6]){1|C<2>}	170.0630	0.000	1	170.0630	0.000	1	170.0630	0.000	1	170.0630	0.000	1	167.3032	5.720	4	167.3032	5.720	4
902	26	206	0:SP2_SP1_SP1	C[3,6]	C[3]	C[6]	4:2:2:	4:3:	4:3:	C[3,6]-4:C[3]-2:C[6]-2:	C[3,6]-4:C[3,6]-3:	C[3,6]-4:C[3,6]-3:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6])	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6])	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]C[3])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6]){1|C<1>,1|C<2>,1|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]){1|C<3>,1|C<4>}	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]C[3]){1|C<1>,1|C<2>}	166.3833	1.871	3	166.3833	3.502	3	166.3833	3.502	3	166.3833	3.502	3	167.3032	5.720	4	167.3032	5.720	4
902	26	226	0:SP2_SP1_SP2	C[3,4]	C[3]	O[4]	3:2:2:	3:3:	3:2:	C[3,4]-3:C[3]-2:O[4]-2:	C[3,4]-3:C[3,4]-3:	C[3,4]-3:C[4]-2:	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	O[4](C[3,4]C[3,4]C[3])(C[4]C[3,4])	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	O[4](C[3,4]C[3,4]C[3])(C[4]C[3,4])	108.4620	0.000	1	108.4620	0.000	1	108.4620	0.000	1	108.4620	0.000	1	108.4620	0.000	1	108.4620	0.000	1
902	26	486	0:SP2_SP1_SP3	C[3,3]	C[3]	C[3,3]	4:4:2:	4:3:	4:4:3:3:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3]-4:C[3,3]-3:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3](C[3,3]C[3,3]2C)(C[3,3]C[3,3]2)	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	C[3](C[3,3]C[3,3]2C)(C[3,3]C[3,3]2){1|C<3>,1|C<4>}	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	118.0330	0.000	1	118.0330	0.000	1	118.0330	0.000	1	118.0330	0.000	1	118.0330	0.000	1	118.0330	0.000	1
902	26	486	3:SP2_SP1_SP3	C[3,3]	C[3]	C[3,3]	4:2:2:	4:3:	3:4:2:2:	C[3,3]-4:C[3]-2:H[3]-2:	C[3,3]-4:C[3,3]-3:	C[3,3]-3:C[5]-4:C[3]-2:H[3]-2:	C[3,3](C[3,3]C[3]C[5]H[3])(C[3]C[3,3])(H[3]C[3,3])	C[3](C[3,3]C[3,3]C[5]H[3])(C[3,3]C[3,3]H[3])	C[3,3](C[3,3]C[3]H[3])(C[5]C[5]2N[5])(C[3]C[3,3])(H[3]C[3,3])	C[3,3](C[3,3]C[3]C[5]H[3])(C[3]C[3,3])(H[3]C[3,3]){1|N<3>,2|C<4>}	C[3](C[3,3]C[3,3]C[5]H[3])(C[3,3]C[3,3]H[3]){1|N<3>,2|C<4>}	C[3,3](C[3,3]C[3]H[3])(C[5]C[5]2N[5])(C[3]C[3,3])(H[3]C[3,3]){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	51.1350	0.000	1	51.1350	0.000	1	51.1350	0.000	1	51.1350	0.000	1	53.4063	24.688	3	52.1921	11.757	6
902	26	486	3:SP2_SP1_SP3	C[3,3]	C[3]	C[3,3]	4:4:2:	4:3:	3:4:2:1:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3]-4:C[3,3]-3:	C[3,3]-3:C[3,3]-4:C[3]-2:C-1:	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3](C[3,3]C[3,3]2C)(C[3,3]C[3,3]2)	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C)	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	C[3](C[3,3]C[3,3]2C)(C[3,3]C[3,3]2){1|C<3>,1|C<4>}	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C){1|C<1>,1|C<2>}	59.1047	0.000	1	59.1047	0.000	1	59.1047	0.000	1	54.5419	41.637	2	53.4063	24.688	3	52.1921	11.757	6
902	26	486	3:SP2_SP1_SP3	C[3,3]	C[3]	C[3,3]	4:4:2:	4:3:	3:4:2:1:	C[3,3]-4:O[3,3]-4:C[3]-2:	C[3,3]-4:C[3,3]-3:	C[3,3]-3:O[3,3]-4:C[3]-2:O-1:	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3])	C[3](C[3,3]C[3,3]O[3,3]O)(C[3,3]C[3,3]O[3,3])	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O)	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3]){1|C<2>,1|O<1>}	C[3](C[3,3]C[3,3]O[3,3]O)(C[3,3]C[3,3]O[3,3]){1|C<3>,1|C<4>}	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O){1|C<2>,1|O<1>}	49.9792	0.000	1	49.9792	0.000	1	49.9792	0.000	1	54.5419	41.637	2	53.4063	24.688	3	52.1921	11.757	6
902	26	486	3:SP2_SP1_SP3	C[3,6]	C[3]	C[3,6]	4:2:2:	4:3:	3:2:2:1:	C[3,6]-4:C[3]-2:C[6]-2:	C[3,6]-4:C[3,6]-3:	C[3,6]-3:C[3]-2:C[6]-2:C-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6])	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6])	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[3,6])(C)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6]){1|C<1>,1|C<2>,1|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]){1|C<3>,1|C<4>}	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[3,6])(C){1|C<2>,1|C<4>}	50.9779	0.532	3	50.9779	0.283	3	50.9779	0.283	3	50.9779	0.283	3	50.9779	0.283	3	52.1921	11.757	6
902	26	778	3:SP2_SP1_SPD5	C[3,3]	C[3]	C[3x3]	5:5:2:	5:3:	5:3:3:2:1:	C[3x3]-5:C[3x3]-5:C[3]-2:	C[3x3]-5:C[3,3]-3:	C[3x3]-5:C[3,3]-3:C[3,3]-3:C[3]-2:C-1:	C[3,3](C[3x3]C[3,3]C[3x3]C[3]C)2(C[3]C[3x3])	C[3](C[3x3]C[3,3]2C[3x3]C)(C[3,3]C[3x3]2)	C[3x3](C[3x3]C[3,3]2C[3]C)(C[3,3]C[3x3]C[3])2(C[3]C[3,3])(C)	C[3,3](C[3x3]C[3,3]C[3x3]C[3]C)2(C[3]C[3x3])	C[3](C[3x3]C[3,3]2C[3x3]C)(C[3,3]C[3x3]2){1|C<1>,1|C<2>}	C[3x3](C[3x3]C[3,3]2C[3]C)(C[3,3]C[3x3]C[3])2(C[3]C[3,3])(C)	94.7305	48.234	2	94.7305	2326.507	2	94.7305	2326.507	2	94.7305	2326.507	2	94.7305	2326.507	2	94.7305	2326.507	2
902	26	863	0:SP2_SP1_SP2	C[3]	C[3]	O	2:2:1:	3:2:	3:	C[3]-2:C[3]-2:O-1:	C[3]-3:C[3]-2:	C[3]-3:	C[3](C[3]C[3])2(O)	C[3](C[3]C[3]O)(C[3]C[3])	O(C[3]C[3]2)	C[3](C[3]C[3])2(O)	C[3](C[3]C[3]O)(C[3]C[3])	O(C[3]C[3]2)	133.5715	53.168	2	133.5715	2826.843	2	133.5715	2826.843	2	133.5715	2826.843	2	133.5715	2826.843	2	133.5715	2826.843	2
902	26	893	0:SP2_SP1_SP2	C[3]	C[3]	O	2:2:2:	3:2:	3:2:	C[3]-2:O[3]-2:O-2:	C[3]-3:O[3]-2:	C[3]-3:C-2:	C[3](C[3]O[3])(O[3]C[3])(OC)	C[3](C[3]O[3]O)(O[3]C[3])	O(C[3]C[3]O[3])(CC)	C[3](C[3]O[3])(O[3]C[3])(OC)	C[3](C[3]O[3]O)(O[3]C[3])	O(C[3]C[3]O[3])(CC)	126.5870	0.000	1	126.5870	0.000	1	126.5870	0.000	1	126.5870	0.000	1	126.5870	0.000	1	126.5870	0.000	1
902	26	898	0:SP2_SP1_SP1	C[3,4]	C[3]	C[4]	3:2:2:	3:3:	3:2:	C[3,4]-3:C[3]-2:C[4]-2:	C[3,4]-3:C[3,4]-3:	C[3,4]-3:O[4]-2:	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	C[4](C[3,4]C[3,4]C[3])(O[4]C[3,4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	C[4](C[3,4]C[3,4]C[3])(O[4]C[3,4])	160.7090	0.000	1	160.7090	0.000	1	160.7090	0.000	1	160.7090	0.000	1	160.7090	0.000	1	160.7090	0.000	1
902	26	902	3:SP2_SP1_SP2	C[3,4]	C[3]	C[3,4]	3:2:2:	3:3:	3:2:2:	C[3,4]-3:C[3]-2:C[4]-2:	C[3,4]-3:C[3,4]-3:	C[3,4]-3:C[3]-2:O[4]-2:	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	71.1539	0.000	1	71.1539	0.000	1	71.1539	0.000	1	56.6135	422.846	2	56.6135	422.846	2	59.8950	84.390	7
902	26	902	3:SP2_SP1_SP2	C[3,4]	C[3]	C[3,4]	3:2:2:	3:3:	3:2:2:	C[3,4]-3:C[3]-2:O[4]-2:	C[3,4]-3:C[3,4]-3:	C[3,4]-3:C[3]-2:C[4]-2:	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	C[3](C[3,4]C[3,4]C[4])(C[3,4]C[3,4]O[4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	42.0731	0.000	1	42.0731	0.000	1	42.0731	0.000	1	56.6135	422.846	2	56.6135	422.846	2	59.8950	84.390	7
902	26	902	3:SP2_SP1_SP2	C[3,6]	C[3]	C[3,6]	3:2:2:	3:3:	3:2:2:	C[3,6]-3:C[3]-2:C[6]-2:	C[3,6]-3:C[3,6]-3:	C[3,6]-3:C[3]-2:C[6]-2:	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6])	C[3](C[3,6]C[3,6]C[6])2	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6])	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6]){1|C<2>}	C[3](C[3,6]C[3,6]C[6])2{2|C<2>}	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6]){1|C<2>}	56.5278	0.000	1	56.5278	0.000	1	56.5278	0.000	1	56.5278	0.000	1	56.5278	0.000	1	59.8950	84.390	7
902	26	902	3:SP2_SP1_SP2	C[3]	C[3]	C[3]	3:2:2:	3:3:	3:2:2:	C[3]-3:C[3]-2:C-2:	C[3]-3:C[3]-3:	C[3]-3:C[3]-2:C-2:	C[3](C[3]C[3]C)(C[3]C[3])(CC)	C[3](C[3]C[3]C)2	C[3](C[3]C[3]C)(C[3]C[3])(CN)	C[3](C[3]C[3]C)(C[3]C[3])(CC)	C[3](C[3]C[3]C)2	C[3](C[3]C[3]C)(C[3]C[3])(CN)	60.6043	0.000	1	60.6043	0.000	1	63.6895	19.038	2	63.6895	19.038	2	62.3775	8.656	4	59.8950	84.390	7
902	26	902	3:SP2_SP1_SP2	C[3]	C[3]	C[3]	3:2:2:	3:3:	3:2:2:	C[3]-3:C[3]-2:C-2:	C[3]-3:C[3]-3:	C[3]-3:C[3]-2:C-2:	C[3](C[3]C[3]C)(C[3]C[3])(CN)	C[3](C[3]C[3]C)2	C[3](C[3]C[3]C)(C[3]C[3])(CC)	C[3](C[3]C[3]C)(C[3]C[3])(CN)	C[3](C[3]C[3]C)2	C[3](C[3]C[3]C)(C[3]C[3])(CC)	66.7748	0.000	1	66.7748	0.000	1	63.6895	19.038	2	63.6895	19.038	2	62.3775	8.656	4	59.8950	84.390	7
902	26	902	3:SP2_SP1_SP2	C[3]	C[3]	C[3]	3:2:3:	3:3:	3:2:3:	C[3]-3:C[3]-2:N-3:	C[3]-3:C[3]-3:	C[3]-3:C[3]-2:N-3:	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	C[3](C[3]C[3]N)2	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	C[3](C[3]C[3]N)2	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	61.0654	0.214	2	61.0654	0.046	2	61.0654	0.046	2	61.0654	0.046	2	62.3775	8.656	4	59.8950	84.390	7
902	26	920	0:SP2_SP1_SP3	C[3,3]	C[3]	O[3,3]	4:4:2:	4:3:	4:4:3:3:	C[3,3]-4:O[3,3]-4:C[3]-2:	C[3,3]-4:C[3,3]-3:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3])	C[3](C[3,3]C[3,3]O[3,3]O)(C[3,3]C[3,3]O[3,3])	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3]){1|C<2>,1|O<1>}	C[3](C[3,3]C[3,3]O[3,3]O)(C[3,3]C[3,3]O[3,3]){1|C<3>,1|C<4>}	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	106.8010	0.000	1	106.8010	0.000	1	106.8010	0.000	1	106.8010	0.000	1	106.8010	0.000	1	106.8010	0.000	1
902	26	956	0:SP2_SP1_SP2	C[3]	C[3]	N	3:2:3:	3:3:	3:4:4:	C[3]-3:C[3]-2:N-3:	C[3]-3:C[3]-3:	C[3]-3:C-4:C-4:	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	C[3](C[3]C[3]N)2	N(C[3]C[3]2)(CC[6a]CH)2	C[3](C[3]C[3]N)(C[3]C[3])(NCC)	C[3](C[3]C[3]N)2	N(C[3]C[3]2)(CC[6a]CH)2	146.2395	0.042	2	146.2395	0.002	2	146.2395	0.002	2	146.2395	0.002	2	146.2395	0.002	2	146.2395	0.002	2
902	26	962	3:SP2_SP1_SP2	C[3]	C[3]	O[3]	2:2:2:	3:2:	3:2:	C[3]-2:O[3]-2:O-2:	C[3]-3:O[3]-2:	C[3]-3:C[3]-2:	C[3](C[3]O[3])(O[3]C[3])(OC)	C[3](C[3]O[3]O)(O[3]C[3])	O[3](C[3]C[3]O)(C[3]C[3])	C[3](C[3]O[3])(O[3]C[3])(OC)	C[3](C[3]O[3]O)(O[3]C[3])	O[3](C[3]C[3]O)(C[3]C[3])	74.5885	0.000	1	74.5885	0.000	1	74.5885	0.000	1	74.5885	0.000	1	74.5885	0.000	1	74.5885	0.000	1
902	26	968	0:SP2_SP-NON_SP1	C[3,3]	C[3]	H[3]	4:2:2:	4:3:	4:3:	C[3,3]-4:C[3]-2:H[3]-2:	C[3,3]-4:C[3,3]-3:	C[3,3]-4:C[3,3]-3:	C[3,3](C[3,3]C[3]C[5]H[3])(C[3]C[3,3])(H[3]C[3,3])	C[3](C[3,3]C[3,3]C[5]H[3])(C[3,3]C[3,3]H[3])	H[3](C[3,3]C[3,3]C[3]C[5])(C[3,3]C[3,3]C[3])	C[3,3](C[3,3]C[3]C[5]H[3])(C[3]C[3,3])(H[3]C[3,3]){1|N<3>,2|C<4>}	C[3](C[3,3]C[3,3]C[5]H[3])(C[3,3]C[3,3]H[3]){1|N<3>,2|C<4>}	H[3](C[3,3]C[3,3]C[3]C[5])(C[3,3]C[3,3]C[3])	99.5794	0.000	1	99.5794	0.000	1	99.5794	0.000	1	99.5794	0.000	1	99.5794	0.000	1	99.5794	0.000	1
902	26	983	0:SP2_SP1_SP1	C[3]	C[3]	C	3:2:2:	3:3:	3:1:	C[3]-3:C[3]-2:C-2:	C[3]-3:C[3]-3:	C[3]-3:C-1:	C[3](C[3]C[3]C)(C[3]C[3])(CC)	C[3](C[3]C[3]C)2	C(C[3]C[3]2)(C)	C[3](C[3]C[3]C)(C[3]C[3])(CC)	C[3](C[3]C[3]C)2	C(C[3]C[3]2)(C)	127.8240	0.000	1	127.8240	0.000	1	127.8240	0.000	1	111.6225	524.974	2	111.6225	524.974	2	111.6225	524.974	2
902	26	983	0:SP2_SP1_SP1	C[3]	C[3]	C	3:2:2:	3:3:	3:1:	C[3]-3:C[3]-2:C-2:	C[3]-3:C[3]-3:	C[3]-3:N-1:	C[3](C[3]C[3]C)(C[3]C[3])(CN)	C[3](C[3]C[3]C)2	C(C[3]C[3]2)(N)	C[3](C[3]C[3]C)(C[3]C[3])(CN)	C[3](C[3]C[3]C)2	C(C[3]C[3]2)(N)	95.4211	0.000	1	95.4211	0.000	1	95.4211	0.000	1	111.6225	524.974	2	111.6225	524.974	2	111.6225	524.974	2
902	138	362	3:SP2_SP2_SPD6	C[3,3,6]	N[3,3,6]	C[6x3]	6:3:3:	6:3:3:	3:3:3:3:3:3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	C[6x3]-6:C[3,3,6]-3:C[3,3,6]-3:	C[3,3,6]-3:C[3,3,6]-3:C[3,3,6]-3:C[3,3,6]-3:N[3,3,6]-3:N[3,3,6]-3:	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[6x3](C[3,3,6]C[3,3,6]N[3,3,6])4(N[3,3,6]C[3,3,6]2)2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[6x3](C[3,3,6]C[3,3,6]N[3,3,6])4(N[3,3,6]C[3,3,6]2)2	58.9852	0.000	1	58.9852	0.000	1	58.9852	0.000	1	58.9852	0.000	1	58.9852	0.000	1	58.9852	0.000	1
902	138	486	3:SP2_SP2_SP3	C[3]	N[3]	C[3]	4:3:3:	4:3:4:	3:3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	63.4832	0.000	1	63.4832	0.000	1	63.4163	0.025	3	63.4163	0.025	3	63.4163	0.025	3	63.4163	0.025	3
902	138	486	3:SP2_SP2_SP3	C[3]	N[3]	C[3]	4:3:3:	4:3:4:	3:3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	63.5294	0.000	1	63.5294	0.000	1	63.4163	0.025	3	63.4163	0.025	3	63.4163	0.025	3	63.4163	0.025	3
902	138	486	3:SP2_SP2_SP3	C[3]	N[3]	C[3]	4:3:3:	4:3:4:	3:3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	63.2362	0.000	1	63.2362	0.000	1	63.4163	0.025	3	63.4163	0.025	3	63.4163	0.025	3	63.4163	0.025	3
902	138	486	3:SP2_SP3_SP3	C[3]	N[3,5]	C[3,5]	4:3:3:	4:3:3:	3:3:4:1:	C[3,5]-4:N[3,5]-3:C-3:	C[3,5]-4:C[3]-3:C[5]-3:	N[3,5]-3:C[3]-3:C[5]-4:H-1:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O){1|C<4>,1|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H){1|O<1>}	63.7324	0.000	1	63.7324	0.000	1	63.7324	0.000	1	63.7324	0.000	1	63.7324	0.000	1	64.1539	0.140	8
902	138	486	3:SP2_SP3_SP3	C[3]	N[3]	C[3]	4:3:3:	4:3:4:	3:3:1:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:S-4:	C[3]-3:N[3]-3:H-1:H-1:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	64.3359	0.175	6	64.3359	0.031	6	64.3359	0.031	6	64.3359	0.031	6	64.2141	0.129	7	64.1539	0.140	8
902	138	486	3:SP2_SP3_SP3	C[3]	N[3]	C[3]	4:3:3:	4:3:4:	3:3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	63.4832	0.000	1	63.4832	0.000	1	63.4832	0.000	1	63.4832	0.000	1	64.2141	0.129	7	64.1539	0.140	8
902	138	490	0:SP2_SP2_SP3	C[3]	N[3]	C	6:3:4:	6:3:4:	3:3:1:1:	Nb[3,6]-6:N[3]-3:C-4:	Nb[3,6]-6:C[3]-3:C-4:	C[3]-3:C[6a]-3:H-1:H-1:	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH)	N[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C)(CC[6a]HH)	C(C[3]Nb[3,6]N[3])(C[6a]C[6a]2)(H)2	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH){4|C<3>}	N[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C)(CC[6a]HH){4|C<3>}	C(C[3]Nb[3,6]N[3])(C[6a]C[6a]2)(H)2	129.1760	1.032	2	129.1760	1.066	2	129.1760	1.066	2	129.1760	1.066	2	129.1760	1.066	2	129.1760	1.066	2
902	138	643	0:SP2_SP2_SP2	C[3]	N[3]	C[6a]	4:3:3:	4:3:4:	3:3:3:	Si[3]-4:C[6a]-3:N[3]-3:	Si[3]-4:C[3]-3:C-4:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](Si[3]C[6a]N[3]Mo)(C[6a]C[6a]2)(N[3]Si[3]C)	N[3](Si[3]C[6a]C[3]Mo)(C[3]C[6a]Si[3])(CC3)	C[6a](C[3]Si[3]N[3])(C[6a]C[6a]C)2	C[3](Si[3]C[6a]N[3]Mo)(C[6a]C[6a]2)(N[3]Si[3]C){2|C<4>,4|C<3>}	N[3](Si[3]C[6a]C[3]Mo)(C[3]C[6a]Si[3])(CC3){4|C<3>}	C[6a](C[3]Si[3]N[3])(C[6a]C[6a]C)2{1|Mo<9>,1|C<4>,2|C<3>,2|H<1>}	133.7970	0.000	1	133.7970	0.000	1	133.7970	0.000	1	133.7970	0.000	1	132.3437	1.847	3	132.3437	1.847	3
902	138	643	0:SP2_SP2_SP2	C[3]	N[3]	C[6a]	7:3:3:	7:3:4:	3:3:3:	Nb[3,6]-7:N[3]-3:C[6a]-3:	Nb[3,6]-7:C[3]-3:C-4:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](Nb[3,6]N[3]N[6]2F3)(N[3]Nb[3,6]C)(C[6a]C[6a]2)	N[3](Nb[3,6]C[3]N[6]2F3)(C[3]Nb[3,6]C[6a])(CC3)	C[6a](C[3]Nb[3,6]N[3])(C[6a]C[6a]H)2	C[3](Nb[3,6]N[3]N[6]2F3)(N[3]Nb[3,6]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[3](Nb[3,6]C[3]N[6]2F3)(C[3]Nb[3,6]C[6a])(CC3){6|C<3>}	C[6a](C[3]Nb[3,6]N[3])(C[6a]C[6a]H)2{1|C<3>,1|C<4>,2|H<1>,2|N<3>,3|F<1>}	131.6170	0.725	2	131.6170	0.526	2	131.6170	0.526	2	131.6170	0.526	2	132.3437	1.847	3	132.3437	1.847	3
902	138	654	3:SP2_SP2_SP3	C[3]	N[3]	B[3]	4:3:3:	4:3:3:	3:3:3:1:	B[3]-4:N[3]-3:B-3:	B[3]-4:C[6a]-3:C[3]-3:	N[3]-3:C[3]-3:C[5]-3:Br-1:	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br)	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B)	B[3](N[3]C[6a]C[3])(C[3]N[3]B)(C[5]N[5]2)(Br)	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br){2|C<3>,2|N<3>}	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B){2|C<3>,2|C<4>,2|N<3>}	B[3](N[3]C[6a]C[3])(C[3]N[3]B)(C[5]N[5]2)(Br){6|C<3>}	61.8426	0.000	1	61.8426	0.000	1	61.8426	0.000	1	61.8426	0.000	1	62.9613	2.503	2	62.9613	2.503	2
902	138	654	3:SP2_SP2_SP3	C[3]	N[3]	B[3]	4:3:4:	4:4:3:	3:3:3:3:	B[3]-4:N[3]-3:C-4:	B[3]-4:C[6]-4:C[3]-3:	N[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	C[3](B[3]C[6a]2N[3])(N[3]B[3]C[6])(CTaCN)	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C)	B[3](N[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]N[3]C)	C[3](B[3]C[6a]2N[3])(N[3]B[3]C[6])(CTaCN){1|H<1>,2|C<4>,4|C<3>}	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C){2|C<4>,4|C<3>,4|H<1>}	B[3](N[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]N[3]C){1|H<1>,2|C<4>,4|C<3>,4|F<1>}	64.0800	0.000	1	64.0800	0.000	1	64.0800	0.000	1	64.0800	0.000	1	62.9613	2.503	2	62.9613	2.503	2
902	138	770	0:SP2_SP2_SP2	C[3]	N[3]	B	4:3:3:	4:3:3:	3:3:1:	B[3]-4:N[3]-3:B-3:	B[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[5]-3:Br-1:	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br)	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B)	B(C[3]B[3]N[3])(C[5]C[5]N[5])(Br)	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br){2|C<3>,2|N<3>}	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B){2|C<3>,2|C<4>,2|N<3>}	B(C[3]B[3]N[3])(C[5]C[5]N[5])(Br)	134.1630	0.000	1	134.1630	0.000	1	134.1630	0.000	1	134.1630	0.000	1	134.1630	0.000	1	134.1630	0.000	1
902	138	902	3:SP2_SP2_SP2	C[3,3,6]	N[3,3,6]	C[3,3,6]	6:3:3:	6:3:3:	6:3:3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	C[6x3]-6:C[3,3,6]-3:C[3,3,6]-3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	107.3655	0.013	2	107.3655	0.000	2	107.3655	0.000	2	107.3655	0.000	2	107.3655	0.000	2	107.3655	0.000	2
902	138	930	0:SP2_SP2_SP2	C[3]	N[3]	C	4:3:3:	4:3:4:	3:1:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:H-1:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[3]C[3]N[3])(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[3]C[3]N[3])(H)2	142.9600	0.000	1	142.9600	0.000	1	142.9600	0.000	1	142.9600	0.000	1	142.9933	0.287	3	142.9933	0.287	3
902	138	930	0:SP2_SP2_SP2	C[3]	N[3]	C	4:3:3:	4:3:4:	3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[3]C[3]N[3])(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[3]C[3]N[3])(CH3)(H)	143.5450	0.000	1	143.5450	0.000	1	143.0100	0.572	2	143.0100	0.572	2	142.9933	0.287	3	142.9933	0.287	3
902	138	930	0:SP2_SP2_SP2	C[3]	N[3]	C	4:3:3:	4:3:4:	3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C(C[3]C[3]N[3])(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C(C[3]C[3]N[3])(CH3)(H)	142.4750	0.000	1	142.4750	0.000	1	143.0100	0.572	2	143.0100	0.572	2	142.9933	0.287	3	142.9933	0.287	3
902	138	930	0:SP2_SP2_SP3	C[3]	N[3,5]	C	4:3:3:	4:3:3:	3:1:1:	C[3,5]-4:N[3,5]-3:C-3:	C[3,5]-4:C[3]-3:C[5]-3:	C[3]-3:H-1:H-1:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O)	C(C[3]C[3,5]N[3,5])(H)2	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O){1|C<4>,1|H<1>}	C(C[3]C[3,5]N[3,5])(H)2	140.9040	0.000	1	140.9040	0.000	1	140.9040	0.000	1	140.9040	0.000	1	140.9040	0.000	1	137.7747	8.809	8
902	138	930	0:SP2_SP2_SP3	C[3]	N[3]	C	4:3:3:	4:3:4:	3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[3]C[3]N[3])(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[3]C[3]N[3])(CH3)(H)	143.6320	0.000	1	143.6320	0.000	1	143.6320	0.000	1	143.6320	0.000	1	137.3277	8.412	7	137.7747	8.809	8
902	138	930	0:SP2_SP2_SP3	C[3]	N[3]	C	4:3:3:	4:3:4:	3:4:4:	C[3]-4:N[3]-3:C-3:	C[3]-4:C[3]-3:S-4:	C[3]-3:C-4:C-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C(C[3]C[3]N[3])(CCHH)(CC3)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C(C[3]C[3]N[3])(CCHH)(CC3)	136.2770	0.906	6	136.2770	0.821	6	136.2770	0.821	6	136.2770	0.821	6	137.3277	8.412	7	137.7747	8.809	8
902	138	941	0:SP2_SP2_SP3	C[3]	N[3]	N	4:3:2:	4:3:4:	3:4:	P[3]-4:N[3]-3:N-2:	P[3]-4:C[3]-3:C-4:	C[3]-3:C-4:	C[3](P[3]C[5]N[3]W)(N[3]P[3]C)(NC)	N[3](P[3]C[3]C[5]W)(C[3]P[3]N)(CCCH)	N(C[3]N[3]P[3])(CCCH)	C[3](P[3]C[5]N[3]W)(N[3]P[3]C)(NC){1|C<4>,2|C<3>}	N[3](P[3]C[3]C[5]W)(C[3]P[3]N)(CCCH){1|C<4>,2|C<3>}	N(C[3]N[3]P[3])(CCCH)	135.5870	0.000	1	135.5870	0.000	1	135.5870	0.000	1	135.5870	0.000	1	135.5870	0.000	1	135.5870	0.000	1
902	138	956	0:SP2_SP2_SP2	C[3]	N[3]	N	5:3:3:	5:3:4:	3:4:4:	Nb[3]-5:N[3]-3:N-3:	Nb[3]-5:C[3]-3:C-4:	C[3]-3:C-4:C-4:	C[3](Nb[3]N[3]N3)(N[3]Nb[3]C)(NCC)	N[3](Nb[3]C[3]N3)(C[3]Nb[3]N)(CC3)	N(C[3]Nb[3]N[3])(CH3)2	C[3](Nb[3]N[3]N3)(N[3]Nb[3]C)(NCC)	N[3](Nb[3]C[3]N3)(C[3]Nb[3]N)(CC3)	N(C[3]Nb[3]N[3])(CH3)2	136.2850	0.000	1	136.2850	0.000	1	136.2850	0.000	1	136.2850	0.000	1	136.2850	0.000	1	136.2850	0.000	1
902	206	486	6:SP2_SP1_SP3	C[3,6]	C[6]	C[3,6]	4:2:2:	4:3:	3:2:2:1:	C[3,6]-4:C[3]-2:C[6]-2:	C[3,6]-4:C[3,6]-3:	C[3,6]-3:C[3]-2:C[6]-2:C-1:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6])	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]C[3])	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[3,6])(C)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6])(C[6]C[3,6]){1|C<1>,1|C<2>,1|C<3>}	C[6](C[3,6]C[3,6]C[3]C)(C[3,6]C[3,6]C[3]){1|C<1>,1|C<2>}	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[3,6])(C){1|C<2>,1|C<4>}	142.5830	1.363	3	142.5830	1.859	3	142.5830	1.859	3	142.5830	1.859	3	142.5830	1.859	3	142.5830	1.859	3
902	206	902	6:SP2_SP1_SP2	C[3,6]	C[6]	C[3,6]	3:2:2:	3:2:	3:2:2:	C[3,6]-3:C[3]-2:C[6]-2:	C[3,6]-3:C[6]-2:	C[3,6]-3:C[3]-2:C[6]-2:	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6])	C[6](C[3,6]C[3,6]C[3])(C[6]C[6])	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6])	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6]){1|C<2>}	C[6](C[3,6]C[3,6]C[3])(C[6]C[6]){1|C<2>}	C[3,6](C[3,6]C[3]C[6])(C[3]C[3,6])(C[6]C[6]){1|C<2>}	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1
902	226	902	4:SP2_SP2_SP2	C[3,4]	O[4]	C[3,4]	3:2:2:	3:2:	3:2:2:	C[3,4]-3:C[3]-2:O[4]-2:	C[3,4]-3:C[4]-2:	C[3,4]-3:C[3]-2:C[4]-2:	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	O[4](C[3,4]C[3,4]C[3])(C[4]C[3,4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	C[3,4](C[3,4]C[3]C[4])(C[3]C[3,4])(O[4]C[4])	O[4](C[3,4]C[3,4]C[3])(C[4]C[3,4])	C[3,4](C[3,4]C[3]O[4])(C[3]C[3,4])(C[4]O[4])	67.2089	0.000	1	67.2089	0.000	1	67.2089	0.000	1	67.2089	0.000	1	67.2089	0.000	1	67.2089	0.000	1
902	234	486	3:SP2_SP3_SP3	C[3]	N[3,6]	C[3]	4:4:3:	4:4:4:3:	4:3:1:1:	N[3,6]-4:C[3]-4:C-3:	C[3]-4:C[6]-4:C[6]-4:C[3]-3:	N[3,6]-4:C[3]-3:H-1:H-1:	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH)	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH){6|C<4>}	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C){1|C<4>,4|H<1>}	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2{6|C<4>}	63.2756	0.314	2	63.2756	0.098	2	63.2756	0.098	2	63.2756	0.098	2	63.2756	0.098	2	63.2756	0.098	2
902	234	864	3:SP2_SP3_SP3	C[3]	N[3,3]	S[3x3]	4:4:1:	4:4:3:1:	4:4:3:3:	N[3,3]-4:S[3x3]-4:H-1:	N[3,3]-4:S[3x3]-4:C[3]-3:H-1:	N[3,3]-4:N[3,3]-4:C[3]-3:C[3]-3:	C[3](N[3,3]N[3,3]S[3x3]H)(S[3x3]N[3,3]2C[3])(H)	N[3,3](N[3,3]S[3x3]C[3]H)(S[3x3]N[3,3]C[3]2)(C[3]S[3x3]H)(H)	S[3x3](N[3,3]N[3,3]C[3]H)2(C[3]N[3,3]H)2	C[3](N[3,3]N[3,3]S[3x3]H)(S[3x3]N[3,3]2C[3])(H){2|H<1>}	N[3,3](N[3,3]S[3x3]C[3]H)(S[3x3]N[3,3]C[3]2)(C[3]S[3x3]H)(H){1|H<1>}	S[3x3](N[3,3]N[3,3]C[3]H)2(C[3]N[3,3]H)2	82.9230	0.000	1	82.9230	0.000	1	82.9230	0.000	1	82.9230	0.000	1	82.9230	0.000	1	82.9230	0.000	1
902	234	930	0:SP2_SP2_SP3	C[3]	N[3,6]	C	4:4:3:	4:4:4:3:	3:4:1:	N[3,6]-4:C[3]-4:C-3:	C[3]-4:C[6]-4:C[6]-4:C[3]-3:	C[3]-3:B-4:H-1:	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH)	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C)	C(C[3]N[3,6]C[3])(BC[6a]3)(H)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH){6|C<4>}	N[3,6](C[3]C[3]HH)(C[6]C[6]CC)2(C[3]C[3]C){1|C<4>,4|H<1>}	C(C[3]N[3,6]C[3])(BC[6a]3)(H)	141.7710	0.607	2	141.7710	0.368	2	141.7710	0.368	2	141.7710	0.368	2	141.7710	0.368	2	141.7710	0.368	2
902	234	951	0:SP2_SP-NON_SP3	C[3]	N[3,3]	H	4:4:1:	4:4:3:1:	3:	N[3,3]-4:S[3x3]-4:H-1:	N[3,3]-4:S[3x3]-4:C[3]-3:H-1:	C[3]-3:	C[3](N[3,3]N[3,3]S[3x3]H)(S[3x3]N[3,3]2C[3])(H)	N[3,3](N[3,3]S[3x3]C[3]H)(S[3x3]N[3,3]C[3]2)(C[3]S[3x3]H)(H)	H(C[3]N[3,3]S[3x3])	C[3](N[3,3]N[3,3]S[3x3]H)(S[3x3]N[3,3]2C[3])(H){2|H<1>}	N[3,3](N[3,3]S[3x3]C[3]H)(S[3x3]N[3,3]C[3]2)(C[3]S[3x3]H)(H){1|H<1>}	H(C[3]N[3,3]S[3x3])	138.9660	0.000	1	138.9660	0.000	1	138.9660	0.000	1	138.9660	0.000	1	138.9660	0.000	1	138.9660	0.000	1
902	238	362	3:SP2_SPD6_SPD7	C[3,3]	C[3x3,4]	C[3x3]	7:6:5:	6:4:5:3:4:4:2:	7:4:3:5:1:1:	C[3x3,4]-7:C[3x3]-6:C[3]-5:	C[3x3]-6:C[3x3]-4:C[3,3]-5:C[3,3]-3:C[6]-4:C[4]-4:C[4]-2:	C[3x3,4]-7:C[3x3]-4:C[3,3]-3:C[3]-5:H-1:H-1:	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]C[3]HH)(C[3]C[3x3]CHH)	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4])	C[3x3](C[3x3,4]C[3,3]2C[3x3]C[4]2C[6])(C[3x3]C[3x3,4]C[3,3]H[3])(C[3,3]C[3x3,4]C[3])(C[3]C[3,3]CHH)(H)2	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]C[3]HH)(C[3]C[3x3]CHH){2|C<4>,2|H<2>,5|H<1>}	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4]){2|O<2>,3|H<1>,4|C<4>}	C[3x3](C[3x3,4]C[3,3]2C[3x3]C[4]2C[6])(C[3x3]C[3x3,4]C[3,3]H[3])(C[3,3]C[3x3,4]C[3])(C[3]C[3,3]CHH)(H)2{1|H<2>,2|C<4>,5|H<1>}	64.0592	0.000	1	64.0592	0.000	1	64.0592	0.000	1	64.0592	0.000	1	64.0592	0.000	1	64.0592	0.000	1
902	238	778	0:SP2_SPD5_SPD7	C[3,3]	C[3x3,4]	C[3]	7:6:5:	6:4:5:3:4:4:2:	6:3:4:1:1:	C[3x3,4]-7:C[3x3]-6:C[3]-5:	C[3x3]-6:C[3x3]-4:C[3,3]-5:C[3,3]-3:C[6]-4:C[4]-4:C[4]-2:	C[3x3]-6:C[3,3]-3:C-4:H-1:H-1:	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]C[3]HH)(C[3]C[3x3]CHH)	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4])	C[3](C[3x3]C[3x3,4]C[3,3]C[3x3]HH)(C[3,3]C[3x3,4]C[3x3])(CC[3]HH)(H)2	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]C[3]HH)(C[3]C[3x3]CHH){2|C<4>,2|H<2>,5|H<1>}	C[3x3,4](C[3x3]C[3,3]C[3x3]C[3]HH)(C[3x3]C[3,3]C[3x3]H[3])(C[3,3]C[3x3]H[3]HH)(C[3,3]C[3x3]C[3])(C[6]C[3,6]2H)(C[4]H[4]HH)(C[4]H[4]){2|O<2>,3|H<1>,4|C<4>}	C[3](C[3x3]C[3x3,4]C[3,3]C[3x3]HH)(C[3,3]C[3x3,4]C[3x3])(CC[3]HH)(H)2{1|C<2>,1|C<5>,1|H<2>,2|C<4>}	119.4630	0.000	1	119.4630	0.000	1	119.4630	0.000	1	119.4630	0.000	1	119.4630	0.000	1	119.4630	0.000	1
902	346	486	3:SP2_SP3_SPD9	C[3,3,6]	I[8x3,5]	C[3,3,6]	9:4:4:	4:3:4:4:4:4:4:4:4:	9:3:4:1:	I[8x3,5]-9:C[3,3,6]-4:C[3,5,6]-4:	C[3,3,6]-4:C[3,3,6]-3:C[3,5,6]-4:C[3,5,6]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:	I[8x3,5]-9:C[3,3,6]-3:C[3,5,6]-4:H-1:	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H)	I[8x3,5](C[3,3,6]C[3,3,6]C[3,5,6]H)(C[3,3,6]C[3,3,6]C[3,5,6])(C[3,5,6]C[3,3,6]C[5,6]H)2(C[3,3,5]C[3,3,5]2C)5	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H){1|C<3>,1|P<4>,2|H<1>,5|C<4>}	I[8x3,5](C[3,3,6]C[3,3,6]C[3,5,6]H)(C[3,3,6]C[3,3,6]C[3,5,6])(C[3,5,6]C[3,3,6]C[5,6]H)2(C[3,3,5]C[3,3,5]2C)5{1|H<1>,1|O<1>,1|P<4>}	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H){1|H<1>,1|O<1>,6|C<4>}	69.6336	0.000	1	69.6336	0.000	1	69.6336	0.000	1	69.6336	0.000	1	69.6336	0.000	1	70.0945	0.425	2
902	346	486	3:SP2_SP3_SPD9	C[3,3,6]	I[8x3,5]	C[3,5,6]	9:4:4:	4:3:4:4:4:4:4:4:4:	9:3:4:1:	I[8x3,5]-9:C[3,3,6]-4:C[3,5,6]-4:	C[3,3,6]-4:C[3,3,6]-3:C[3,5,6]-4:C[3,5,6]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:C[3,3,5]-4:	I[8x3,5]-9:C[3,3,6]-3:C[5,6]-4:H-1:	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H)	I[8x3,5](C[3,3,6]C[3,3,6]C[3,5,6]H)(C[3,3,6]C[3,3,6]C[3,5,6])(C[3,5,6]C[3,3,6]C[5,6]H)2(C[3,3,5]C[3,3,5]2C)5	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5])(C[5,6]C[5,6]HP)(H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H){1|C<3>,1|P<4>,2|H<1>,5|C<4>}	I[8x3,5](C[3,3,6]C[3,3,6]C[3,5,6]H)(C[3,3,6]C[3,3,6]C[3,5,6])(C[3,5,6]C[3,3,6]C[5,6]H)2(C[3,3,5]C[3,3,5]2C)5{1|H<1>,1|O<1>,1|P<4>}	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5])(C[5,6]C[5,6]HP)(H){1|O<1>,2|H<1>,5|C<4>}	70.5555	0.000	1	70.5555	0.000	1	70.5555	0.000	1	70.5555	0.000	1	70.5555	0.000	1	70.0945	0.425	2
902	362	486	3:SP2_SP3_SPD6	C[3,3]	C[3,3]	C[3x3]	6:4:3:	4:3:4:2:1:1:	6:3:3:2:	C[3,3]-6:C[3x3]-4:C[3]-3:	C[3x3]-4:C[3,3]-3:C[6]-4:C[3]-2:C-1:C-1:	C[3,3]-6:C[3,3]-3:C[3]-3:C[3]-2:	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C)	C[3,3](C[3x3]C[3,3]C[3]2)(C[3,3]C[3x3]C[3])(C[6]C[6]2H)(C[3]C[3x3])(C)2	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3])	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C){1|C<3>,1|C<4>,1|H<1>}	C[3,3](C[3x3]C[3,3]C[3]2)(C[3,3]C[3x3]C[3])(C[6]C[6]2H)(C[3]C[3x3])(C)2{1|Pd<5>,1|C<3>,1|H<1>,3|C<4>}	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3]){1|C<3>,1|C<4>,1|H<1>}	62.8652	0.000	1	62.8652	0.000	1	62.8652	0.000	1	62.8652	0.000	1	62.8652	0.000	1	62.8652	0.000	1
902	362	778	3:SP2_SPD5_SPD6	C[3,3]	C[3x3]	C[3]	7:6:5:	7:4:3:5:1:1:	6:3:4:1:1:	C[3x3,4]-7:C[3x3]-6:C[3]-5:	C[3x3,4]-7:C[3x3]-4:C[3,3]-3:C[3]-5:H-1:H-1:	C[3x3]-6:C[3,3]-3:C-4:H-1:H-1:	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]C[3]HH)(C[3]C[3x3]CHH)	C[3x3](C[3x3,4]C[3,3]2C[3x3]C[4]2C[6])(C[3x3]C[3x3,4]C[3,3]H[3])(C[3,3]C[3x3,4]C[3])(C[3]C[3,3]CHH)(H)2	C[3](C[3x3]C[3x3,4]C[3,3]C[3x3]HH)(C[3,3]C[3x3,4]C[3x3])(CC[3]HH)(H)2	C[3,3](C[3x3,4]C[3,3]C[3x3]2C[4]2C[6])(C[3x3]C[3x3,4]C[3x3]C[3]HH)(C[3]C[3x3]CHH){2|C<4>,2|H<2>,5|H<1>}	C[3x3](C[3x3,4]C[3,3]2C[3x3]C[4]2C[6])(C[3x3]C[3x3,4]C[3,3]H[3])(C[3,3]C[3x3,4]C[3])(C[3]C[3,3]CHH)(H)2{1|H<2>,2|C<4>,5|H<1>}	C[3](C[3x3]C[3x3,4]C[3,3]C[3x3]HH)(C[3,3]C[3x3,4]C[3x3])(CC[3]HH)(H)2{1|C<2>,1|C<5>,1|H<2>,2|C<4>}	67.9776	0.000	1	67.9776	0.000	1	67.9776	0.000	1	67.9776	0.000	1	67.9776	0.000	1	67.9776	0.000	1
902	362	902	0:SP2_SP2_SPD6	C[3,3]	C[3,3]	C[3]	6:4:3:	4:3:4:2:1:1:	3:4:4:	C[3,3]-6:C[3x3]-4:C[3]-3:	C[3x3]-4:C[3,3]-3:C[6]-4:C[3]-2:C-1:C-1:	C[3,3]-3:C[3x3]-4:C-4:	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C)	C[3,3](C[3x3]C[3,3]C[3]2)(C[3,3]C[3x3]C[3])(C[6]C[6]2H)(C[3]C[3x3])(C)2	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH)	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C){1|C<3>,1|C<4>,1|H<1>}	C[3,3](C[3x3]C[3,3]C[3]2)(C[3,3]C[3x3]C[3])(C[6]C[6]2H)(C[3]C[3x3])(C)2{1|Pd<5>,1|C<3>,1|H<1>,3|C<4>}	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH){1|C<4>,2|C<1>}	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1	118.2910	0.000	1
902	362	902	3:SP2_SP2_SPD6	C[3,3,6]	C[6x3]	C[3,3,6]	6:3:3:	3:3:3:3:3:3:	6:3:3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	C[3,3,6]-3:C[3,3,6]-3:C[3,3,6]-3:C[3,3,6]-3:N[3,3,6]-3:N[3,3,6]-3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	C[6x3](C[3,3,6]C[3,3,6]N[3,3,6])4(N[3,3,6]C[3,3,6]2)2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	C[6x3](C[3,3,6]C[3,3,6]N[3,3,6])4(N[3,3,6]C[3,3,6]2)2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	56.7565	0.016	2	56.7565	0.000	2	56.7565	0.000	2	56.7565	0.000	2	56.7565	0.000	2	56.7565	0.000	2
902	366	643	0:SP2_SP2_SPD5	C[3]	P[3,5]	C[6a]	5:3:3:	3:3:3:2:2:	3:3:3:	P[3,5]-5:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[6a]-3:O[5]-2:O[5]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2)	P[3,5](C[3]C[6a]C[3])2(C[6a]C[6a]2)(O[5]C[5,6a])2	C[6a](C[3]P[3,5]C[3])(C[6a]C[6a]H)2	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	P[3,5](C[3]C[6a]C[3])2(C[6a]C[6a]2)(O[5]C[5,6a])2{2|H<1>,8|C<3>}	C[6a](C[3]P[3,5]C[3])(C[6a]C[6a]H)2{2|H<1>,2|O<2>,3|C<3>}	150.0225	0.469	2	150.0225	0.220	2	150.0225	0.220	2	150.0225	0.220	2	150.0225	0.220	2	150.0225	0.220	2
902	366	902	3:SP2_SP2_SPD5	C[3]	P[3,5]	C[3]	5:3:3:	3:3:3:2:2:	5:3:3:	P[3,5]-5:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[6a]-3:O[5]-2:O[5]-2:	P[3,5]-5:C[3]-3:C[6a]-3:	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2)	P[3,5](C[3]C[6a]C[3])2(C[6a]C[6a]2)(O[5]C[5,6a])2	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2)	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	P[3,5](C[3]C[6a]C[3])2(C[6a]C[6a]2)(O[5]C[5,6a])2{2|H<1>,8|C<3>}	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	67.0109	0.353	2	67.0109	0.125	2	67.0109	0.125	2	67.0109	0.125	2	67.0109	0.125	2	67.0109	0.125	2
902	374	486	3:SP2_SP3_SP3	C[3,3]	O[3]	C[3x3]	4:5:3:	3:4:4:	5:3:3:2:	C[3x3]-4:C[3,3]-5:O[3]-3:	C[3,3]-3:C[3x3]-4:C-4:	C[3,3]-5:C[3,3]-3:O[3]-3:H[3]-2:	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH)	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH){1|H<1>,1|O<2>}	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	82.1779	0.000	1	82.1779	0.000	1	82.1779	0.000	1	82.1779	0.000	1	82.1779	0.000	1	82.1779	0.000	1
902	374	778	0:SP2_SP3_SPD5	C[3,3]	O[3]	C[3,3]	4:5:3:	3:4:4:	4:3:2:2:1:	C[3x3]-4:C[3,3]-5:O[3]-3:	C[3,3]-3:C[3x3]-4:C-4:	C[3x3]-4:C[3,3]-3:H[3]-2:O-2:H-1:	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH)	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H)	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	O[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2H[3])(CC[3]HH){1|H<1>,1|O<2>}	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H){1|C<4>}	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1
902	374	794	0:SP2_SP3_SPD5	C[3,4]	O[3,3]	C[4]	4:3:5:	4:3:5:	3:2:2:1:1:	O[3,3,4]-4:O[3,3]-3:C[4]-5:	O[3,3,4]-4:C[3,4]-3:C[3]-5:	C[3,4]-3:C[4]-2:O-2:H-1:H-1:	C[3,4](O[3,3,4]O[3,3]C[3]C[4])(O[3,3]O[3,3,4]C[3])(C[4]C[4]HHO)	O[3,3](O[3,3,4]C[3,4]C[3]C[4])(C[3,4]O[3,3,4]C[4])(C[3]O[3,3,4]CHH)	C[4](C[3,4]O[3,3,4]O[3,3])(C[4]O[3,3,4])(OC)(H)2	C[3,4](O[3,3,4]O[3,3]C[3]C[4])(O[3,3]O[3,3,4]C[3])(C[4]C[4]HHO){1|C<4>,2|H<1>}	O[3,3](O[3,3,4]C[3,4]C[3]C[4])(C[3,4]O[3,3,4]C[4])(C[3]O[3,3,4]CHH){1|O<2>,2|H<1>}	C[4](C[3,4]O[3,3,4]O[3,3])(C[4]O[3,3,4])(OC)(H)2{1|C<5>}	120.9820	0.000	1	120.9820	0.000	1	120.9820	0.000	1	120.9820	0.000	1	120.9820	0.000	1	120.9820	0.000	1
902	374	920	3:SP2_SP3_SP3	C[3,4]	O[3,3]	O[3,3,4]	4:3:5:	4:3:5:	3:3:5:2:	O[3,3,4]-4:O[3,3]-3:C[4]-5:	O[3,3,4]-4:C[3,4]-3:C[3]-5:	C[3,4]-3:O[3,3]-3:C[3]-5:C[4]-2:	C[3,4](O[3,3,4]O[3,3]C[3]C[4])(O[3,3]O[3,3,4]C[3])(C[4]C[4]HHO)	O[3,3](O[3,3,4]C[3,4]C[3]C[4])(C[3,4]O[3,3,4]C[4])(C[3]O[3,3,4]CHH)	O[3,3,4](C[3,4]O[3,3]C[4])(O[3,3]C[3,4]C[3])(C[3]O[3,3]CHH)(C[4]C[4])	C[3,4](O[3,3,4]O[3,3]C[3]C[4])(O[3,3]O[3,3,4]C[3])(C[4]C[4]HHO){1|C<4>,2|H<1>}	O[3,3](O[3,3,4]C[3,4]C[3]C[4])(C[3,4]O[3,3,4]C[4])(C[3]O[3,3,4]CHH){1|O<2>,2|H<1>}	O[3,3,4](C[3,4]O[3,3]C[4])(O[3,3]C[3,4]C[3])(C[3]O[3,3]CHH)(C[4]C[4]){1|O<2>,2|H<1>}	55.1193	0.000	1	55.1193	0.000	1	55.1193	0.000	1	55.1193	0.000	1	55.1193	0.000	1	55.1193	0.000	1
902	398	398	0:SP2_SP-NON_SP-NON	C[3,4,4]	H[3,3,4]	H[3,3,4]	4:3:3:	4:3:3:	4:3:3:	C[4,4,3x6]-4:H[3,3,4]-3:H[3,3,4]-3:	C[3,4,4,6]-4:C[3,4,4]-3:H[3,3,4]-3:	C[3,4,4,6]-4:C[3,4,4]-3:H[3,3,4]-3:	C[3,4,4](C[4,4,3x6]C[3,4,4,6]C[4,4,3x6]C[6,6])(H[3,3,4]C[3,4,4,6]H[3,3,4])2	H[3,3,4](C[3,4,4,6]C[4,4,3x6]H[3,3,4]C[6])(C[3,4,4]C[4,4,3x6]H[3,3,4])(H[3,3,4]C[3,4,4,6]C[3,4,4])	H[3,3,4](C[3,4,4,6]C[4,4,3x6]H[3,3,4]C[6])(C[3,4,4]C[4,4,3x6]H[3,3,4])(H[3,3,4]C[3,4,4,6]C[3,4,4])	C[3,4,4](C[4,4,3x6]C[3,4,4,6]C[4,4,3x6]C[6,6])(H[3,3,4]C[3,4,4,6]H[3,3,4])2{1|C<4>,1|H<1>,4|C<3>}	H[3,3,4](C[3,4,4,6]C[4,4,3x6]H[3,3,4]C[6])(C[3,4,4]C[4,4,3x6]H[3,3,4])(H[3,3,4]C[3,4,4,6]C[3,4,4])	H[3,3,4](C[3,4,4,6]C[4,4,3x6]H[3,3,4]C[6])(C[3,4,4]C[4,4,3x6]H[3,3,4])(H[3,3,4]C[3,4,4,6]C[3,4,4])	31.6124	0.000	1	31.6124	0.000	1	31.6124	0.000	1	31.6124	0.000	1	31.6124	0.000	1	31.6124	0.000	1
902	398	478	0:SP2_SP-NON_SP3	C[3,4,4]	H[3,3,4]	C[4,4,3x6]	4:3:3:	4:3:3:	4:4:3:3:	C[4,4,3x6]-4:H[3,3,4]-3:H[3,3,4]-3:	C[3,4,4,6]-4:C[3,4,4]-3:H[3,3,4]-3:	C[3,4,4,6]-4:C[4,4,3x6]-4:C[3,4,4]-3:C[6,6]-3:	C[3,4,4](C[4,4,3x6]C[3,4,4,6]C[4,4,3x6]C[6,6])(H[3,3,4]C[3,4,4,6]H[3,3,4])2	H[3,3,4](C[3,4,4,6]C[4,4,3x6]H[3,3,4]C[6])(C[3,4,4]C[4,4,3x6]H[3,3,4])(H[3,3,4]C[3,4,4,6]C[3,4,4])	C[4,4,3x6](C[3,4,4,6]H[3,3,4]2C[6])(C[4,4,3x6]C[3x4,6]2C[6])(C[3,4,4]H[3,3,4]2)(C[6,6]C[6,6]H)	C[3,4,4](C[4,4,3x6]C[3,4,4,6]C[4,4,3x6]C[6,6])(H[3,3,4]C[3,4,4,6]H[3,3,4])2{1|C<4>,1|H<1>,4|C<3>}	H[3,3,4](C[3,4,4,6]C[4,4,3x6]H[3,3,4]C[6])(C[3,4,4]C[4,4,3x6]H[3,3,4])(H[3,3,4]C[3,4,4,6]C[3,4,4])	C[4,4,3x6](C[3,4,4,6]H[3,3,4]2C[6])(C[4,4,3x6]C[3x4,6]2C[6])(C[3,4,4]H[3,3,4]2)(C[6,6]C[6,6]H){1|C<4>,1|H<2>,2|C<3>,3|H<1>}	140.9160	22.247	2	140.9160	494.929	2	140.9160	494.929	2	140.9160	494.929	2	140.9160	494.929	2	140.9160	494.929	2
902	466	486	0:SP2_SP3_SP3	C[3]	C[6]	C[3,6]	4:3:4:	3:4:4:1:	3:3:3:3:	C[3,6]-4:C[3]-3:C[6]-4:	C[3]-3:C[6]-4:C[6]-4:H-1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H){1|C<4>,2|N<3>,5|H<1>}	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	146.2590	0.000	1	146.2590	0.000	1	146.2590	0.000	1	146.2590	0.000	1	146.2590	0.000	1	148.7490	4.650	3
902	466	486	0:SP2_SP3_SP3	C[3]	C[6]	C[3]	4:4:2:	3:4:2:1:	3:2:1:1:	C[6]-4:C[3]-4:N[3]-2:	C[3]-3:C[6]-4:O[6]-2:H-1:	C[3]-3:N[3]-2:H-1:H-1:	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3])	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H)	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H){1|O<2>,2|C<4>,4|H<1>}	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	149.9940	0.000	2	149.9940	0.000	2	149.9940	0.000	2	149.9940	0.000	2	149.9940	0.000	2	148.7490	4.650	3
902	466	486	6:SP2_SP3_SP3	C[3,6]	C[6]	C[3,6]	4:4:2:	3:4:4:1:	3:4:2:4:	C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-3:C[6]-4:C-4:H-1:	C[3,6]-3:C[6]-4:O[3]-2:C-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H)	C[3,6](C[3,6]C[6]O[3])(C[6]C[6]HH)(O[3]C[3,6])(CH3)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6]){2|C<4>,3|H<1>}	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6]O[3])(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	126.0520	0.000	1	126.0520	0.000	1	126.0520	0.000	1	126.0520	0.000	1	126.0520	0.000	1	126.0520	0.000	1
902	466	494	0:SP2_SP2_SP3	C[3]	C[6]	N[3]	4:4:2:	3:4:2:1:	3:4:	C[6]-4:C[3]-4:N[3]-2:	C[3]-3:C[6]-4:O[6]-2:H-1:	C[3]-3:C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3])	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H)	N[3](C[3]C[3]C[6])(C[3]C[3]HH)	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H){1|O<2>,2|C<4>,4|H<1>}	N[3](C[3]C[3]C[6])(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	139.2120	0.000	2	139.2120	0.000	2	139.2120	0.000	2	139.2120	0.000	2	139.2120	0.000	2	139.2120	0.000	2
902	466	869	0:SP2_SP2_SP3	C[3]	C[3x6]	Si[3]	4:3:2:	4:4:4:3:	3:2:4:	C[3x6]-4:Si[3]-3:Si[3]-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C[3]-3:	C[3]-3:Si[3]-2:Si-4:	C[3](C[3x6]C[6,6]3)(Si[3]Si[3]Si)(Si[3]Si[3])	C[3x6](C[6,6]C[3x6]HH)3(C[3]Si[3]2)	Si[3](C[3]C[3x6]Si[3])(Si[3]C[3])(SiC3)	C[3](C[3x6]C[6,6]3)(Si[3]Si[3]Si)(Si[3]Si[3]){3|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(C[3]Si[3]2){1|Si<4>,3|C<4>,3|H<1>}	Si[3](C[3]C[3x6]Si[3])(Si[3]C[3])(SiC3){3|C<4>}	143.2370	0.000	1	143.2370	0.000	1	143.2370	0.000	1	143.2370	0.000	1	143.2370	0.000	1	143.2370	0.000	1
902	466	902	0:SP2_SP2_SP3	C[3]	C[6]	C[3]	4:3:4:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3]-3:C[6]-4:	C[3]-3:C[6]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-3:H-1:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H){1|C<4>,2|N<3>,5|H<1>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	149.8690	0.000	1	149.8690	0.000	1	149.8690	0.000	1	149.8690	0.000	1	149.8690	0.000	1	149.8690	0.000	1
902	466	962	0:SP2_SP2_SP3	C[3,6]	C[6]	O[3]	4:4:2:	3:4:4:1:	4:3:	C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-3:C[6]-4:C-4:H-1:	C[3,6]-4:C[3,6]-3:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6]){2|C<4>,3|H<1>}	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]){3|C<4>,3|H<1>}	118.9040	0.000	1	118.9040	0.000	1	118.9040	0.000	1	118.9040	0.000	1	118.9040	0.000	1	118.9040	0.000	1
902	466	995	0:SP2_SP1_SP3	C[3]	C[3x6]	Si[3]	4:3:2:	4:4:4:3:	3:3:	C[3x6]-4:Si[3]-3:Si[3]-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C[3]-3:	C[3]-3:Si[3]-3:	C[3](C[3x6]C[6,6]3)(Si[3]Si[3]Si)(Si[3]Si[3])	C[3x6](C[6,6]C[3x6]HH)3(C[3]Si[3]2)	Si[3](C[3]C[3x6]Si[3])(Si[3]C[3]Si)	C[3](C[3x6]C[6,6]3)(Si[3]Si[3]Si)(Si[3]Si[3]){3|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(C[3]Si[3]2){1|Si<4>,3|C<4>,3|H<1>}	Si[3](C[3]C[3x6]Si[3])(Si[3]C[3]Si){3|C<4>}	139.2550	0.000	1	139.2550	0.000	1	139.2550	0.000	1	139.2550	0.000	1	139.2550	0.000	1	139.2550	0.000	1
902	486	486	3:SP2_SP3_SP3	C[3,3]	C[3,3]	C[3,3]	4:4:2:	3:4:2:1:	4:4:3:3:	C[3,3]-4:C[3,3]-4:C[3]-2:	C[3,3]-3:C[3,3]-4:C[3]-2:C-1:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C)	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]C[3,3]C[3]C)(C[3,3]C[3,3]3)(C[3]C[3,3]){1|C<1>,1|C<2>}	C[3,3](C[3,3]C[3,3]C[3])(C[3,3]C[3,3]3)(C[3]C[3,3])(C){1|C<1>,1|C<2>}	C[3,3](C[3,3]C[3,3]C[3]C)2(C[3,3]C[3,3]C[3])2	59.1090	0.000	1	59.1090	0.000	1	59.1090	0.000	1	59.1090	0.000	1	59.1090	0.000	1	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3,5,5]	C[3,5,5]	C[3,5,5]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5]-4:C[3,5,5]-3:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-3:C[5,5]-4:H-1:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH){5|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H){1|Rh<5>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H){1|Rh<5>,4|H<1>}	60.0824	0.000	1	60.0824	0.000	1	60.0824	0.000	1	60.0824	0.000	1	60.0824	0.000	1	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3,3]	C[3,3]	4:4:3:	3:4:4:4:	3:4:4:4:	C[3,3]-4:C[3,3]-4:C[4]-3:	C[3]-3:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-3:C[3,3]-4:C[3]-4:C[3]-4:	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4])	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4]){1|C<3>,3|C<4>,8|H<1>}	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	60.9277	0.401	2	60.9277	0.161	2	60.9277	0.161	2	60.9277	0.161	2	60.9277	0.161	2	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:	4:4:3:1:	4:4:3:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH){1|O<2>,2|C<3>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	63.6024	0.000	1	63.6024	0.000	1	63.6024	0.000	1	63.6024	0.000	1	61.4211	9.516	2	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3,5,6]	C[3,5,6]	4:4:3:	4:4:3:3:	4:4:3:4:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO){1|O<2>,2|C<2>,2|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3){1|C<2>,1|C<4>}	59.2398	0.000	1	59.2398	0.000	1	59.2398	0.000	1	59.2398	0.000	1	61.4211	9.516	2	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:2:	4:3:4:1:	4:3:3:3:	C[3,6]-4:C[3,6]-4:C-2:	C[3,6]-4:C[3]-3:C[6]-4:H-1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CC){1|N<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	63.4023	0.000	1	63.4023	0.000	1	63.4023	0.000	1	63.4023	0.000	1	63.3220	0.013	2	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3,6]	C[3,6]	4:4:3:	3:4:3:1:	3:4:3:1:	C[3,6]-4:C[3,6]-4:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H){4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	63.2417	0.000	1	63.2417	0.000	1	63.2417	0.000	1	63.2417	0.000	1	63.3220	0.013	2	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3,6]	C[3]	4:4:1:	4:3:3:3:	4:3:1:1:	C[3,6]-4:C[3]-4:H-1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3,6]-4:C[3]-3:H-1:H-1:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2{1|N<3>,1|O<1>,2|C<3>}	61.2697	0.000	1	61.2697	0.000	1	61.2697	0.000	1	61.2697	0.000	1	61.2697	0.000	1	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:	3:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:H-1:	N[5]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H){1|C<2>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H){1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2{1|C<2>,1|N<2>}	60.3668	0.000	1	60.3668	0.000	1	60.3668	0.000	1	60.3668	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:N-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]HH)2(N)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)2(N)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	63.4992	0.000	1	63.4992	0.000	1	63.4992	0.000	1	63.4992	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:1:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	60.9941	0.000	1	60.9941	0.000	1	60.9941	0.000	1	60.9941	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:	3:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C-2:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	59.4639	0.000	1	59.4639	0.000	1	59.4639	0.000	1	59.4639	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:C-2:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]HH)2(CC)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	61.6606	0.115	2	61.6606	0.013	2	61.6606	0.013	2	61.6606	0.013	2	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:2:	4:3:4:4:	4:3:4:4:	C[3]-4:C[3]-4:C-2:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-4:C[3]-3:C-4:C-4:	C[3](C[3]C[3]CC)2(CC)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	C[3](C[3]C[3]CC)2(CC)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)2	62.1368	0.165	2	62.1368	0.027	2	62.1368	0.027	2	62.1368	0.027	2	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	3:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2{2|C<3>}	62.6458	0.000	1	62.6458	0.000	1	62.6458	0.000	1	62.6458	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	3:4:3:3:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2{2|C<3>}	64.2080	0.000	1	64.2080	0.000	1	64.2080	0.000	1	64.2080	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	3:4:4:4:	3:4:4:4:	C[3]-4:C[3]-4:C[6]-3:	C[3]-3:C[3]-4:C-4:C-4:	C[3]-3:C[3]-4:C-4:C-4:	C[3](C[3]C[3]CC)2(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2	C[3](C[3]C[3]CC)2(C[6]C[6]2){1|H<1>,1|N<3>,4|C<3>}	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2{2|C<4>}	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2{2|C<4>}	63.0831	0.000	1	63.0831	0.000	1	63.0831	0.000	1	63.0831	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]HH)2(CCS)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CCS)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	62.5496	0.000	1	62.5496	0.000	1	62.9534	0.166	7	62.9534	0.166	7	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]HH)2(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)2(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	63.0207	0.402	6	63.0207	0.161	6	62.9534	0.166	7	62.9534	0.166	7	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:3:2:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	64.5575	0.147	3	64.5575	0.022	3	64.5575	0.022	3	64.5575	0.022	3	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:3:3:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	63.7510	0.000	1	63.7510	0.000	1	64.2651	0.529	2	64.2402	0.185	4	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:3:3:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	64.7792	0.000	1	64.7792	0.000	1	64.2651	0.529	2	64.2402	0.185	4	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:3:3:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:N[5]-3:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{2|C<3>}	64.2153	0.150	2	64.2153	0.023	2	64.2153	0.023	2	64.2402	0.185	4	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:3:4:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:N[5]-3:C-4:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{1|C<3>,1|C<4>}	63.0782	0.000	1	63.0782	0.000	1	63.0782	0.000	1	63.0782	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	63.2001	0.237	2	63.2001	0.056	2	63.2001	0.056	2	63.0125	0.134	3	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	62.6375	0.000	1	62.6375	0.000	1	62.6375	0.000	1	63.0125	0.134	3	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-2:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	63.8501	0.000	1	63.8501	0.000	1	63.8501	0.000	1	63.8501	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:S-4:H-1:	C[3](C[3]C[3]HS)2(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)2(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	63.1893	0.000	1	63.1893	0.000	1	63.1893	0.000	1	63.1893	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:4:2:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-4:O-2:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	62.9333	0.000	1	62.9333	0.000	1	62.9333	0.000	1	62.9333	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:4:3:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	64.7705	0.000	1	64.7705	0.000	1	64.7705	0.000	1	64.7705	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:3:4:4:	4:3:4:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-4:C[3]-3:C-4:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	63.9664	0.000	1	63.9664	0.000	1	63.9664	0.000	1	63.9664	0.000	1	63.1153	1.506	36	62.7545	2.286	45
902	486	486	3:SP2_SP3_SP3	C[3]	C[3]	C[3]	4:4:3:	4:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[6]-4:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H){1|H<1>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2{1|C<4>,1|H<1>,1|O<2>}	64.0814	0.541	2	64.0814	0.293	2	64.0814	0.293	2	64.0814	0.293	2	63.1153	1.506	36	62.7545	2.286	45
902	486	486	6:SP2_SP3_SP3	C[3,3,6]	C[3,3,6]	C[3,5,6]	9:4:4:	9:3:4:1:	9:3:4:1:	I[8x3,5]-9:C[3,3,6]-4:C[3,5,6]-4:	I[8x3,5]-9:C[3,3,6]-3:C[3,5,6]-4:H-1:	I[8x3,5]-9:C[3,3,6]-3:C[5,6]-4:H-1:	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H)	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5])(C[5,6]C[5,6]HP)(H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5]H)(C[3,5,6]I[8x3,5]C[5,6]H){1|C<3>,1|P<4>,2|H<1>,5|C<4>}	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H){1|H<1>,1|O<1>,6|C<4>}	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5])(C[5,6]C[5,6]HP)(H){1|O<1>,2|H<1>,5|C<4>}	114.5220	0.000	1	114.5220	0.000	1	114.5220	0.000	1	114.5220	0.000	1	114.5220	0.000	1	114.5220	0.000	1
902	486	490	0:SP2_SP3_SP3	C[3]	C[3,5]	C	4:3:4:	3:3:3:3:	3:4:1:1:	C[3,5]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:N[5]-3:N[5]-3:	C[3]-3:C-4:H-1:H-1:	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH)	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2	C(C[3]C[3,5]C[3])(CH3)(H)2	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH){2|C<4>,4|C<3>}	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2{2|C<3>,2|O<1>}	C(C[3]C[3,5]C[3])(CH3)(H)2	146.4795	1.049	2	146.4795	1.100	2	146.4795	1.100	2	146.4795	1.100	2	146.4795	1.100	2	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3,6]	C	4:2:4:	3:3:3:2:	3:4:4:4:	C[3,6]-4:P[3]-2:C-4:	N[6]-3:N[6]-3:C[3]-3:P[3]-2:	C[3]-3:C-4:C-4:C-4:	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3)	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3])	C(C[3]C[3,6]P[3])(CH3)3	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3){4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3]){1|C<4>,2|O<1>,4|C<3>}	C(C[3]C[3,6]P[3])(CH3)3	145.8310	0.000	1	145.8310	0.000	1	145.8310	0.000	1	145.8310	0.000	1	146.9870	2.673	2	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3,6]	C	4:3:4:	3:3:4:3:	3:4:1:1:	C[3,6]-4:C[3]-3:C-4:	C[3]-3:N[6]-3:C[6]-4:C[3]-3:	C[3]-3:C-4:H-1:H-1:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C)	C(C[3]C[3,6]C[3])(CH3)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH){3|C<4>,4|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(C[3]C[3,6]C[3])(CH3)(H)2	148.1430	0.000	1	148.1430	0.000	1	148.1430	0.000	1	148.1430	0.000	1	146.9870	2.673	2	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:2:4:	3:3:2:2:	3:1:1:1:	C[3]-4:N[3]-2:C-4:	C[6a]-3:C[3]-3:N[3]-2:C-2:	C[3]-3:H-1:H-1:H-1:	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN)	C(C[3]C[3]N[3])(H)3	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN){2|C<3>,2|H<1>}	C(C[3]C[3]N[3])(H)3	146.7340	0.000	1	146.7340	0.000	1	146.7340	0.000	1	146.7340	0.000	1	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:2:4:	3:3:2:3:	3:1:1:1:	C[3]-4:N[3]-2:C-4:	C[6a]-3:C[3]-3:N[3]-2:C-3:	C[3]-3:H-1:H-1:H-1:	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO)	C(C[3]C[3]N[3])(H)3	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO){2|C<3>,2|H<1>}	C(C[3]C[3]N[3])(H)3	145.2350	0.000	1	145.2350	0.000	1	145.2350	0.000	1	145.2350	0.000	1	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:3:4:	3:3:3:3:	3:1:1:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-3:H-1:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C(C[3]C[3]2)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C(C[3]C[3]2)(H)3	142.5150	1.176	3	142.5150	1.382	3	142.5150	1.382	3	142.5150	1.382	3	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:3:4:	3:3:3:3:	3:2:1:1:	C[3]-4:C[3]-3:C-4:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[3]-3:O-2:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	C(C[3]C[3]2)(OC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	C(C[3]C[3]2)(OC)(H)2	142.2710	0.000	1	142.2710	0.000	1	142.2710	0.000	1	142.2710	0.000	1	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:3:4:	3:3:3:3:	3:4:1:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-3:C-4:H-1:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C(C[3]C[3]2)(CH3)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C(C[3]C[3]2)(CH3)(H)2	141.1640	0.000	1	141.1640	0.000	1	141.1640	0.000	1	141.1640	0.000	1	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:3:4:	3:3:4:1:	3:1:1:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-3:Br-1:H-1:H-1:	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]2)(Br)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]2)(Br)(H)2	143.5330	0.000	1	143.5330	0.000	1	143.5330	0.000	1	143.5330	0.000	1	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:3:4:	3:3:4:1:	3:4:1:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-3:C-4:H-1:H-1:	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]2)(CCHH)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]2)(CCHH)(H)2	140.9930	0.000	1	140.9930	0.000	1	140.9930	0.000	1	140.9930	0.000	1	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3]	C	4:3:4:	3:3:4:1:	3:4:4:4:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-3:C-4:C-4:C-4:	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]2)(CH3)3	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]2)(CH3)3	144.3790	0.000	1	144.3790	0.000	1	144.3790	0.000	1	144.3790	0.000	1	143.1854	3.576	10	142.1086	70.706	15
902	486	490	0:SP2_SP3_SP3	C[3]	C[3x3]	C	3:4:4:	6:3:3:2:	3:4:1:1:	C[3,3]-3:C[3x3]-4:C-4:	C[3,3]-6:C[3,3]-3:C[3]-3:C[3]-2:	C[3]-3:C-4:H-1:H-1:	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH)	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3])	C(C[3]C[3,3]C[3x3])(CC[6]PdC)(H)2	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH){1|C<4>,2|C<1>}	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3]){1|C<3>,1|C<4>,1|H<1>}	C(C[3]C[3,3]C[3x3])(CC[6]PdC)(H)2	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	142.1086	70.706	15
902	486	494	3:SP2_SP2_SP3	C[3,5]	C[3,5]	N[3]	5:4:2:	5:3:2:1:	4:3:	C[3,5]-5:C[3,5]-4:N[3]-2:	C[3,5]-5:C[3,5]-3:N[3]-2:N-1:	C[3,5]-4:C[3,5]-3:	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5])	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N)	N[3](C[3,5]C[3,5]2N)(C[3,5]C[3,5]2)	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5]){1|Co<6>,1|H<2>,4|H<1>}	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N){1|Co<6>,1|H<2>,4|H<1>}	N[3](C[3,5]C[3,5]2N)(C[3,5]C[3,5]2){1|C<7>,2|H<2>,4|H<1>}	60.9722	0.000	1	60.9722	0.000	1	60.9722	0.000	1	60.9722	0.000	1	60.9722	0.000	1	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3,5]	N[3]	4:3:2:	3:3:3:2:	4:3:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:C[3]-3:	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a])	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	69.7039	0.000	1	69.5798	0.031	2	69.5798	0.031	2	69.5798	0.031	2	69.5798	0.031	2	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3,5]	N[3]	4:3:2:	3:3:3:2:	4:3:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:C[3]-3:	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a])	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	69.4557	0.000	1	69.5798	0.031	2	69.5798	0.031	2	69.5798	0.031	2	69.5798	0.031	2	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3,6,6]	N[3]	4:2:3:	4:4:3:2:	4:3:	C[3,6,6]-4:N[3]-2:C-3:	C[3x6]-4:C[3x6]-4:C[3]-3:N[3]-2:	C[3,6,6]-4:C[3]-3:	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH)	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]N[3]C)(N[3]C[3])	N[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]C)	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH){2|H<1>,4|C<4>}	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]N[3]C)(N[3]C[3]){2|C<4>,8|H<1>}	N[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]C){2|H<1>,4|C<4>}	69.8326	0.000	1	69.8326	0.000	1	69.8326	0.000	1	69.8326	0.000	1	69.8326	0.000	1	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3,6]	N[3]	4:3:2:	3:3:3:2:	4:3:	C[3,6]-4:C[6a]-3:N[3]-2:	C[3]-3:N[6]-3:N[6]-3:N[3]-2:	C[3,6]-4:C[3]-3:	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6])	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3])	N[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,6|C<3>}	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	N[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a]){6|C<3>}	67.8062	0.000	1	67.8062	0.000	1	67.8062	0.000	1	67.8062	0.000	1	69.1685	0.944	5	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3,6]	N[3]	4:3:2:	3:3:4:2:	4:3:	C[3,6]-4:C[6a]-3:N[3]-2:	C[6,6a]-3:C[3]-3:C[6]-4:N[3]-2:	C[3,6]-4:C[3]-3:	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3])	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a])	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|C<4>,2|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]){2|C<4>,5|C<3>}	69.8204	0.383	3	69.5091	0.485	4	69.5091	0.485	4	69.5091	0.485	4	69.1685	0.944	5	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3,6]	N[3]	4:3:2:	3:3:4:2:	4:3:	C[3,6]-4:C[6a]-3:N[3]-2:	C[6,6a]-3:C[3]-3:C[6]-4:N[3]-2:	C[3,6]-4:C[3]-3:	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3])	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a])	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,3|C<4>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3]){1|N<3>,3|H<1>,4|C<3>}	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]){3|C<4>,4|C<3>}	68.5752	0.000	1	69.5091	0.485	4	69.5091	0.485	4	69.5091	0.485	4	69.1685	0.944	5	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	3:4:2:	3:2:3:1:	3:4:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	70.3208	0.000	1	70.3208	0.000	1	69.8180	0.397	5	69.8180	0.397	5	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	3:4:2:	3:2:3:1:	3:4:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	69.8320	0.000	1	69.8320	0.000	1	69.8180	0.397	5	69.8180	0.397	5	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	3:4:2:	3:2:3:1:	3:4:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	70.2463	0.000	1	70.2463	0.000	1	69.8180	0.397	5	69.8180	0.397	5	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	3:4:2:	3:2:3:1:	3:4:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	69.3455	0.840	2	69.3455	0.706	2	69.8180	0.397	5	69.8180	0.397	5	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	3:4:2:	3:2:4:1:	3:4:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-4:H-1:	C[3]-3:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H)	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H){2|C<3>}	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	68.7326	0.000	1	68.7326	0.000	1	68.7326	0.000	1	68.7326	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	3:4:2:	3:4:4:2:	3:4:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:S-4:S-4:N[3]-2:	C[3]-3:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3])	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3])	N[3](C[3]C[6a]C[3])(C[3]C[3]SS)	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3]){2|C<3>}	N[3](C[3]C[6a]C[3])(C[3]C[3]SS){2|C<3>}	68.4857	0.000	1	68.4857	0.000	1	68.4857	0.000	1	68.4857	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:2:3:	3:3:3:2:	4:3:	C[3]-4:N[3]-2:C-3:	C[6a]-3:C[6a]-3:C[3]-3:N[3]-2:	C[3]-4:C[3]-3:	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN)	C[3](C[6a]C[6a]2)2(C[3]N[3]C)(N[3]C[3])	N[3](C[3]C[6a]2C[3])(C[3]C[3]C)	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]N[3]C)(N[3]C[3]){4|C<3>,4|H<1>}	N[3](C[3]C[6a]2C[3])(C[3]C[3]C){4|C<3>}	69.8817	0.014	2	69.8817	0.000	2	69.8817	0.000	2	69.8817	0.000	2	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:2:4:	3:3:2:2:	4:3:	C[3]-4:N[3]-2:C-4:	C[6a]-3:C[3]-3:N[3]-2:C-2:	C[3]-4:C[3]-3:	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C)	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN){2|C<3>,2|H<1>}	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C){2|C<3>}	70.1739	0.000	1	70.1739	0.000	1	70.1739	0.000	1	70.1739	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:2:4:	3:3:2:3:	4:3:	C[3]-4:N[3]-2:C-4:	C[6a]-3:C[3]-3:N[3]-2:C-3:	C[3]-4:C[3]-3:	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C)	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO){2|C<3>,2|H<1>}	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C){2|C<3>}	69.8873	0.000	1	69.8873	0.000	1	69.8873	0.000	1	69.8873	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:3:2:	3:3:2:1:	4:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:C[6a]-3:N[3]-2:H-1:	C[3]-4:C[3]-3:	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H){2|H<1>,4|C<3>}	N[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3]){4|C<3>}	70.4762	0.000	1	70.4762	0.000	1	70.4762	0.000	1	70.4762	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:3:2:	3:3:2:2:	4:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:C[6a]-3:N[3]-2:C-2:	C[3]-4:C[3]-3:	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN)	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN){2|H<1>,4|C<3>}	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]){4|C<3>}	70.3559	0.000	1	70.3559	0.000	1	70.3559	0.000	1	70.3559	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:3:2:	3:3:2:3:	4:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C[3]-4:C[3]-3:	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	N[3](C[3]N[5a]C[3]C)(C[3]C[6a]C[3])	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	N[3](C[3]N[5a]C[3]C)(C[3]C[6a]C[3]){4|C<3>}	68.2545	0.000	1	68.2545	0.000	1	68.2545	0.000	1	68.2545	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:3:2:	3:3:2:4:	4:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:C[6a]-3:N[3]-2:Si-4:	C[3]-4:C[3]-3:	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3)	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3])	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3){2|H<1>,4|C<3>}	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]){4|C<3>}	71.9285	0.000	1	71.9285	0.000	1	71.9285	0.000	1	71.9285	0.000	1	69.9169	0.860	17	69.3998	3.746	26
902	486	494	3:SP2_SP2_SP3	C[3]	C[3]	N[3]	4:4:2:	3:2:1:1:	3:4:	C[6]-4:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:H-1:H-1:	C[3]-3:C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3])	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2	N[3](C[3]C[3]C[6])(C[3]C[3]HH)	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	N[3](C[3]C[3]C[6])(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	70.7196	0.000	2	70.7196	0.000	2	70.7196	0.000	2	70.7196	0.000	2	69.9169	0.860	17	69.3998	3.746	26
902	486	562	0:SP2_SP3_SP3	C[3]	C[3]	Si[5]	4:3:4:	3:3:3:1:	4:3:3:2:	C[3]-4:C[3]-3:Si[5]-4:	C[3]-3:C[3]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[3]-3:O-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O)	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H)	Si[5](C[5]C[5]Si2)(C[5]C[5]Si)(C[3]C[3]2)(OSi)	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O){3|Si<4>,1|C<4>,5|C<3>}	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	Si[5](C[5]C[5]Si2)(C[5]C[5]Si)(C[3]C[3]2)(OSi){2|C<3>,4|H<1>}	148.3460	0.000	1	148.3460	0.000	1	148.3460	0.000	1	148.3460	0.000	1	148.3460	0.000	1	148.3460	0.000	1
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,5]	C[6a]	4:3:2:	3:3:3:2:	3:3:3:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[6a](C[3]C[3,5]N[3])(C[6a]C[6a]H)2	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	C[6a](C[3]C[3,5]N[3])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	147.0680	0.000	1	146.7830	0.162	2	146.7830	0.162	2	146.7830	0.162	2	145.2210	1.520	6	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,5]	C[6a]	4:3:2:	3:3:3:2:	3:3:3:	C[3,5]-4:C[6a]-3:N[3]-2:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[6a](C[3]C[3,5]N[3])(C[6a]C[6a]H)2	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	C[6a](C[3]C[3,5]N[3])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	146.4980	0.000	1	146.7830	0.162	2	146.7830	0.162	2	146.7830	0.162	2	145.2210	1.520	6	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,5]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:N[5]-3:N[5]-3:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2)	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2{2|C<3>,2|O<1>}	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2{1|C<3>,1|C<4>,2|H<1>,2|N<3>}	144.3975	0.293	2	144.3975	0.086	2	144.3975	0.086	2	144.3975	0.086	2	145.2210	1.520	6	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,5]	C[6a]	4:3:3:	3:3:4:2:	3:3:3:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[5]-4:O[5]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2)	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5])	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5]){3|H<1>,5|C<3>}	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	144.4825	0.159	2	144.4825	0.025	2	144.4825	0.025	2	144.4825	0.025	2	145.2210	1.520	6	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,6]	C[6a]	4:3:2:	3:3:3:2:	3:3:3:	C[3,6]-4:C[6a]-3:N[3]-2:	C[3]-3:N[6]-3:N[6]-3:N[3]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6])	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3])	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,6|C<3>}	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<3>}	154.4040	0.000	1	154.4040	0.000	1	154.4040	0.000	1	139.4900	444.855	2	145.8862	80.305	10	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,6]	C[6a]	4:3:2:	3:3:3:2:	3:3:3:	C[3,6]-4:C[6a]-3:O[3]-2:	C[6,6a]-3:C[3]-3:C[6]-3:O[3]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3])	C[6a](C[3]C[3,6]O[3])(C[6a]C[6a]H)2	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]O[3])(C[6]N[6]O)(O[3]C[3]){1|H<1>,6|C<3>}	C[6a](C[3]C[3,6]O[3])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	124.5760	0.000	1	124.5760	0.000	1	124.5760	0.000	1	139.4900	444.855	2	145.8862	80.305	10	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,6]	C[6a]	4:3:2:	3:3:4:2:	3:3:3:	C[3,6]-4:C[6a]-3:N[3]-2:	C[6,6a]-3:C[3]-3:C[6]-4:N[3]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3])	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|C<4>,2|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>}	148.9017	0.775	3	149.3815	1.321	4	149.3815	1.321	4	149.3815	1.321	4	145.8862	80.305	10	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,6]	C[6a]	4:3:2:	3:3:4:2:	3:3:3:	C[3,6]-4:C[6a]-3:N[3]-2:	C[6,6a]-3:C[3]-3:C[6]-4:N[3]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3])	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,3|C<4>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3]){1|N<3>,3|H<1>,4|C<3>}	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>}	150.8210	0.000	1	149.3815	1.321	4	149.3815	1.321	4	149.3815	1.321	4	145.8862	80.305	10	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,6]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2{1|C<3>,2|N<3>,3|H<1>}	153.2200	0.000	1	153.2200	0.000	1	153.2200	0.000	1	144.3340	61.990	3	145.8862	80.305	10	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,6]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[6,6a]-3:C[6,6a]-3:C[3]-3:C[3]-3:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2)	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[6a]C[3])2	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[6a]C[3])2{1|O<2>,2|H<1>,8|C<3>}	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	139.8910	2.353	2	139.8910	5.538	2	139.8910	5.538	2	144.3340	61.990	3	145.8862	80.305	10	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3,6]	C[6a]	4:3:3:	3:3:4:3:	3:3:3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3]-3:N[6]-3:C[6]-4:C[3]-3:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C)	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>}	149.3540	0.000	1	149.3540	0.000	1	149.3540	0.000	1	149.3540	0.000	1	145.8862	80.305	10	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:3:4:	3:3:3:1:	3:3:3:	C[3]-3:C[6a]-3:C[3]-4:	C[3]-3:C[3]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	C[3](C[3]C[6a]C[3])2(CCH)(H)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])2(CCH)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){3|C<3>,3|H<1>}	142.4292	1.390	6	142.4292	1.933	6	142.4292	1.933	6	142.4292	1.933	6	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:2:	3:2:3:1:	3:3:3:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	148.0560	0.000	1	148.0560	0.000	1	147.2552	1.818	5	147.2552	1.818	5	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:2:	3:2:3:1:	3:3:3:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	148.0230	0.000	1	148.0230	0.000	1	147.2552	1.818	5	147.2552	1.818	5	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:2:	3:2:3:1:	3:3:3:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	144.9400	0.000	1	144.9400	0.000	1	147.2552	1.818	5	147.2552	1.818	5	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:2:	3:2:3:1:	3:3:3:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|Cl<1>,2|C<3>,2|H<1>}	147.1790	0.000	1	147.6285	0.404	2	147.2552	1.818	5	147.2552	1.818	5	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:2:	3:2:3:1:	3:3:3:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-3:H-1:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	148.0780	0.000	1	147.6285	0.404	2	147.2552	1.818	5	147.2552	1.818	5	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:2:	3:2:4:1:	3:3:3:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:N[3]-2:C-4:H-1:	C[6a]-3:C[3]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H)	C[6a](C[6a]C[6a,6a]H)(C[3]C[3]N[3])(C[6a]C[6a]H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H){2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[3]C[3]N[3])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	146.5740	0.000	1	146.5740	0.000	1	146.5740	0.000	1	146.5740	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:2:	3:4:4:2:	3:3:3:	C[6a]-3:C[3]-4:N[3]-2:	C[3]-3:S-4:S-4:N[3]-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3])	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3]){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3]){2|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|S<4>}	146.3070	0.000	1	146.3070	0.000	1	146.3070	0.000	1	146.3070	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:3:	3:3:1:1:	3:3:3:	C[3]-3:C[3]-4:C[6a]-3:	C[3]-3:C[3]-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])2(Cl)2	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])2(Cl)2{4|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){2|Cl<1>,2|C<3>,2|H<1>}	143.4560	0.400	2	143.4560	0.160	2	143.4560	0.160	2	145.2770	4.483	4	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:3:	3:3:1:1:	3:3:3:	C[6a]-3:C[3]-4:N[3]-3:	C[3]-3:N[3]-3:H-1:H-1:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]Pd)	C[3](C[3]C[6a]N[3])(N[3]C[3]Pd)(H)2	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]Pd){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3])(N[3]C[3]Pd)(H)2{2|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|Pd<4>,1|C<3>,4|H<1>}	147.0980	0.153	2	147.0980	0.023	2	147.0980	0.023	2	145.2770	4.483	4	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:3:	3:3:2:1:	3:3:3:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-3:C-2:H-1:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe)	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Fe<8>,1|C<2>,1|C<3>,3|H<1>}	137.1110	0.000	1	137.1110	0.000	1	137.1110	0.000	1	137.1110	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:3:	3:3:3:2:	3:3:3:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-3:C-3:C-2:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<2>,2|C<3>,3|H<1>}	139.0890	1.423	2	139.0890	2.024	2	139.0890	2.024	2	139.0890	2.024	2	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:3:	3:3:4:4:	3:3:3:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2{2|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){2|C<3>,2|C<4>,2|H<1>}	143.1100	0.000	1	143.1100	0.000	1	143.1100	0.000	1	143.1100	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	3:4:3:	3:4:4:3:	3:3:3:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H){2|C<3>,3|H<1>,5|C<4>}	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<3>,2|C<4>,3|H<1>}	143.9760	0.000	1	143.9760	0.000	1	143.9760	0.000	1	143.9760	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:2:	3:3:2:1:	3:3:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:C[6a]-3:N[3]-2:H-1:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H){2|H<1>,4|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	149.6340	0.000	1	149.6340	0.000	1	149.6340	0.000	1	149.6340	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:2:	3:3:2:2:	3:3:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:C[6a]-3:N[3]-2:C-2:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN){2|H<1>,4|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|H<1>}	147.0690	0.000	1	147.0690	0.000	1	147.0690	0.000	1	147.0690	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:2:	3:3:2:3:	3:3:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|H<1>}	148.1080	0.000	1	148.1080	0.000	1	148.1080	0.000	1	148.1080	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:2:	3:3:2:4:	3:3:3:	C[3]-4:C[6a]-3:N[3]-2:	C[3]-3:C[6a]-3:N[3]-2:Si-4:	C[3]-3:C[6a]-3:C[6a]-3:	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3){2|H<1>,4|C<3>}	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|Si<4>,2|C<3>,2|H<1>}	144.9610	0.000	1	144.9610	0.000	1	144.9610	0.000	1	144.9610	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:3:	3:3:3:1:	3:3:3:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Si<4>,2|C<3>,3|H<1>}	143.3560	0.000	1	143.3560	0.000	1	143.3560	0.000	1	143.3560	0.000	1	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:3:	3:3:3:2:	3:3:3:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<2>,2|H<1>,3|C<3>}	139.8300	0.272	2	139.8300	0.074	2	139.8300	0.074	2	139.8300	0.074	2	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[3]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	144.3540	0.000	1	144.3540	0.000	1	142.2180	2.374	5	142.2180	2.374	5	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	141.2157	0.762	3	141.2157	0.580	3	142.2180	2.374	5	142.2180	2.374	5	143.8557	10.123	34	144.4256	22.460	50
902	486	643	0:SP2_SP2_SP3	C[3]	C[3]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Si<4>,2|H<1>,3|C<3>}	143.0890	0.000	1	143.0890	0.000	1	142.2180	2.374	5	142.2180	2.374	5	143.8557	10.123	34	144.4256	22.460	50
902	486	762	0:SP2_SP2_SP3	C[3]	C[3]	C[6]	4:3:3:	3:3:3:3:	4:4:3:	C[3]-4:C[3]-3:C[6]-3:	C[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	C[6]-4:C[6]-4:C[3]-3:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C)	C[6](C[6]C[6]HH)2(C[3]C[3]2)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C){2|C<4>,4|C<3>,4|H<1>}	C[6](C[6]C[6]HH)2(C[3]C[3]2){1|C<4>,3|C<3>,4|H<1>}	145.5180	0.000	1	145.5180	0.000	1	145.5180	0.000	1	145.5180	0.000	1	146.8910	34.639	4	146.8910	34.639	4
902	486	762	0:SP2_SP2_SP3	C[3]	C[3]	C[6]	4:3:3:	3:3:4:1:	4:4:3:	C[3]-4:C[3]-3:C[6]-3:	C[3]-3:C[3]-3:C-4:H-1:	C[6]-4:C[6]-4:C[3]-3:	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	C[6](C[6]C[6]HH)2(C[3]C[3]2)	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|H<1>}	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	C[6](C[6]C[6]HH)2(C[3]C[3]2){1|C<3>,2|C<4>,5|H<1>}	145.1470	0.000	1	145.1470	0.000	1	145.1470	0.000	1	145.1470	0.000	1	146.8910	34.639	4	146.8910	34.639	4
902	486	762	0:SP2_SP2_SP3	C[3]	C[3]	C[6]	4:4:3:	3:4:4:4:	4:4:3:	C[3]-4:C[3]-4:C[6]-3:	C[3]-3:C[3]-4:C-4:C-4:	C[6]-4:C[6]-4:C[3]-3:	C[3](C[3]C[3]CC)2(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2	C[6](C[6]C[6,6a]C[6a]2)(C[6]N[6]CH)(C[3]C[3]2)	C[3](C[3]C[3]CC)2(C[6]C[6]2){1|H<1>,1|N<3>,4|C<3>}	C[3](C[3]C[3]C[6])(C[3]C[3]CC)(CH3)2{2|C<4>}	C[6](C[6]C[6,6a]C[6a]2)(C[6]N[6]CH)(C[3]C[3]2){1|H<1>,4|C<4>,6|C<3>}	148.4495	9.702	2	148.4495	94.133	2	148.4495	94.133	2	148.4495	94.133	2	146.8910	34.639	4	146.8910	34.639	4
902	486	778	3:SP2_SP3_SPD5	C[3,3]	C[3x3]	C[3,3]	4:5:3:	5:3:3:2:	4:3:2:2:1:	C[3x3]-4:C[3,3]-5:O[3]-3:	C[3,3]-5:C[3,3]-3:O[3]-3:H[3]-2:	C[3x3]-4:C[3,3]-3:H[3]-2:O-2:H-1:	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H)	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]H[3]HO)(O[3]C[3x3]C)	C[3x3](C[3,3]C[3,3]H[3]HO)(C[3,3]C[3,3]O[3])(O[3]C[3,3]C)(H[3]C[3,3])	C[3,3](C[3x3]C[3,3]H[3]O[3])(C[3,3]C[3x3]O[3])(H[3]C[3x3])(OC)(H){1|C<4>}	51.0949	0.000	1	51.0949	0.000	1	51.0949	0.000	1	51.0949	0.000	1	51.0949	0.000	1	56.5695	59.944	2
902	486	778	3:SP2_SP3_SPD5	C[3,4]	C[3,4,4x6]	C[3,4,4,4x6]	5:4:2:	5:4:3:1:	4:4:3:3:4:	C[3,4,4,4x6]-5:C[3,4,4x6]-4:C[4]-2:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[3,4,4x6]-4:C[4x4,6,6]-4:C[4x4,6,6]-3:C[3,4]-3:P-4:	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6])	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir)	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6]){1|C<3>,2|C<4>,2|H<1>}	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[3,4,4,4x6](C[3,4,4x6]C[4,4x6]C[3,4]H)(C[4x4,6,6]C[4x4,6,6]2H)(C[4x4,6,6]C[4x4,6,6]2)(C[3,4]C[3,4,4x6]C[4])(PC[6a]2Ir){1|C<4>,2|H<1>}	62.0442	0.000	1	62.0442	0.000	1	62.0442	0.000	1	62.0442	0.000	1	62.0442	0.000	1	56.5695	59.944	2
902	486	778	5:SP2_SP3_SPD5	C[3,5]	C[3,5]	C[3,5]	5:4:2:	5:3:2:1:	7:3:2:1:1:	C[3,5]-5:C[3,5]-4:N[3]-2:	C[3,5]-5:C[3,5]-3:N[3]-2:N-1:	C[3,3,5]-7:C[3,5]-3:H[3]-2:H-1:H-1:	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5])	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N)	C[3,5](C[3,3,5]C[3,5]H[3]2CoHH)(C[3,5]C[3,5]N[3])(H[3]C[3,3,5])(H)2	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5]){1|Co<6>,1|H<2>,4|H<1>}	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N){1|Co<6>,1|H<2>,4|H<1>}	C[3,5](C[3,3,5]C[3,5]H[3]2CoHH)(C[3,5]C[3,5]N[3])(H[3]C[3,3,5])(H)2{1|N<1>,2|H<1>}	123.0980	0.000	1	123.0980	0.000	1	123.0980	0.000	1	123.0980	0.000	1	123.0980	0.000	1	123.0980	0.000	1
902	486	778	6:SP2_SP3_SPD5	C[3,3,4x6]	C[3,4,8x6]	C[3,3,8x6]	3:4:5:	3:3:2:2:	3:3:3:3:2:	C[3,3,4x6]-3:C[3,4,8x6]-4:C[3,3,8x6]-5:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[4,4x6]-2:C[4,4x6]-2:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[3,3,4x6]-3:C[3,3,4x6]-3:N-2:	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N)	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2	C[3,3,8x6](C[3,3,4x6]C[3,3,4x6]C[3,4,8x6])4(NC)	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N){1|C<4>}	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2{1|N<2>,2|C<3>}	C[3,3,8x6](C[3,3,4x6]C[3,3,4x6]C[3,4,8x6])4(NC){2|C<2>}	109.1470	0.018	6	109.1470	0.000	6	109.1470	0.000	6	109.1470	0.000	6	109.1470	0.000	6	109.1470	0.000	6
902	486	830	0:SP2_SP-NON_SP3	C[3]	C[3]	F	4:3:1:	3:3:1:1:	3:	C[3]-4:C[3]-3:F-1:	C[3]-3:C[3]-3:F-1:F-1:	C[3]-3:	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]F)2(F)2	F(C[3]C[3]2)	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]F)2(F)2	F(C[3]C[3]2)	146.1520	0.000	1	146.1520	0.000	1	146.1520	0.000	1	146.1520	0.000	1	146.1520	0.000	1	146.1520	0.000	1
902	486	846	0:SP2_SP2_SP3	C[3]	C[3,3]	C[4]	4:4:3:	3:4:4:4:	4:3:3:	C[3,3]-4:C[3,3]-4:C[4]-3:	C[3]-3:C[3,3]-4:C[3]-4:C[3]-4:	C[3,4]-4:C[4]-3:C[3]-3:	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4])	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2	C[4](C[3,4]C[3,3]2C[3,4])(C[4]C[3,4]C[3])(C[3]C[3,3]2)	C[3](C[3,3]C[3,3]C[3]2)2(C[4]C[3,4]C[4]){1|C<3>,3|C<4>,8|H<1>}	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	C[4](C[3,4]C[3,3]2C[3,4])(C[4]C[3,4]C[3])(C[3]C[3,3]2){12|C<4>}	149.4485	1.781	4	149.4485	3.171	4	149.4485	3.171	4	149.4485	3.171	4	149.4485	3.171	4	149.4485	3.171	4
902	486	880	0:SP2_SP3_SP3	C[3]	C[3]	Si	4:3:4:	3:3:3:3:	3:4:4:4:	C[3]-4:C[3]-3:Si-4:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-3:C-4:C-4:C-4:	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	Si(C[3]C[3]2)(CH3)3	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	Si(C[3]C[3]2)(CH3)3	136.1080	0.000	1	136.1080	0.000	1	136.1080	0.000	1	139.1190	18.132	2	139.1190	18.132	2	139.1190	18.132	2
902	486	880	0:SP2_SP3_SP3	C[3]	C[3]	Si	4:3:4:	3:3:3:3:	3:4:4:4:	C[3]-4:C[3]-3:Si-4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-3:C-4:C-4:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	Si(C[3]C[3]2)(CH3)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	Si(C[3]C[3]2)(CH3)3	142.1300	0.000	1	142.1300	0.000	1	142.1300	0.000	1	139.1190	18.132	2	139.1190	18.132	2	139.1190	18.132	2
902	486	895	3:SP2_SP-NON_SP3	C[3]	C[3,6]	P[3]	4:2:4:	3:3:3:2:	4:3:	C[3,6]-4:P[3]-2:C-4:	N[6]-3:N[6]-3:C[3]-3:P[3]-2:	C[3,6]-4:C[3]-3:	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3)	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3])	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C)	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3){4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]P[3]C)(P[3]C[3]){1|C<4>,2|O<1>,4|C<3>}	P[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C){4|C<3>}	75.4492	0.000	1	75.4492	0.000	1	75.4492	0.000	1	75.4492	0.000	1	75.4492	0.000	1	75.4492	0.000	1
902	486	898	4:SP2_SP1_SP3	C[3,4]	C[3,4,4x6]	C[4]	5:4:2:	5:4:3:1:	4:3:	C[3,4,4,4x6]-5:C[3,4,4x6]-4:C[4]-2:	C[3,4,4,4x6]-5:C[4,4x6]-4:C[3,4]-3:H-1:	C[4,4x6]-4:C[3,4]-3:	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6])	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H)	C[4](C[4,4x6]C[3,4,4x6]C[4,4,4x6]H)(C[3,4]C[3,4,4,4x6]C[3,4,4x6])	C[3,4](C[3,4,4,4x6]C[3,4,4x6]C[4x4,6,6]2P)(C[3,4,4x6]C[3,4,4,4x6]C[4,4x6]H)(C[4]C[4,4x6]){1|C<3>,2|C<4>,2|H<1>}	C[3,4,4x6](C[3,4,4,4x6]C[4x4,6,6]2C[3,4]P)(C[4,4x6]C[4,4,4x6]C[4]H)(C[3,4]C[3,4,4,4x6]C[4])(H){1|C<3>,1|C<4>,2|H<1>}	C[4](C[4,4x6]C[3,4,4x6]C[4,4,4x6]H)(C[3,4]C[3,4,4,4x6]C[3,4,4x6]){1|P<4>,2|C<3>,2|C<4>,2|H<1>}	86.5823	0.000	1	86.5823	0.000	1	86.5823	0.000	1	86.5823	0.000	1	86.5823	0.000	1	86.5823	0.000	1
902	486	901	0:SP2_SP1_SP3	C[3]	C[3]	N	4:4:1:	4:3:1:1:	3:	C[3]-4:C[3]-4:N-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:	C[3](C[3]C[3]HH)2(N)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	N(C[3]C[3]2)	C[3](C[3]C[3]HH)2(N)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	N(C[3]C[3]2)	148.2500	0.000	1	148.2500	0.000	1	148.2500	0.000	1	148.2500	0.000	1	148.2500	0.000	1	148.2500	0.000	1
902	486	902	3:SP2_SP2_SP3	C[3,3,4x6]	C[3,4,8x6]	C[3,3,4x6]	3:4:5:	3:3:2:2:	3:4:5:	C[3,3,4x6]-3:C[3,4,8x6]-4:C[3,3,8x6]-5:	C[3,3,4x6]-3:C[3,3,4x6]-3:C[4,4x6]-2:C[4,4x6]-2:	C[3,3,4x6]-3:C[3,4,8x6]-4:C[3,3,8x6]-5:	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N)	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N)	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N){1|C<4>}	C[3,4,8x6](C[3,3,4x6]C[3,3,4x6]C[3,3,8x6])2(C[4,4x6]C[3,4,8x6])2{1|N<2>,2|C<3>}	C[3,3,4x6](C[3,3,4x6]C[3,3,8x6]C[3,4,8x6])(C[3,4,8x6]C[3,3,4x6]C[4,4x6]2)(C[3,3,8x6]C[3,3,4x6]3N){1|C<4>}	70.2227	0.851	8	70.2227	0.724	8	70.2227	0.724	8	70.2227	0.724	8	70.2227	0.724	8	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3,3]	C[3x3]	C[3]	6:4:3:	6:3:3:2:	3:4:4:	C[3,3]-6:C[3x3]-4:C[3]-3:	C[3,3]-6:C[3,3]-3:C[3]-3:C[3]-2:	C[3,3]-3:C[3x3]-4:C-4:	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C)	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3])	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH)	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C){1|C<3>,1|C<4>,1|H<1>}	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3]){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH){1|C<4>,2|C<1>}	67.2704	0.000	1	67.2704	0.000	1	67.2704	0.000	1	67.2704	0.000	1	67.2704	0.000	1	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,5]	C[3]	4:3:3:	3:3:3:3:	4:3:4:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:N[5]-3:N[5]-3:	C[3,5]-4:C[3]-3:C-4:	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2)	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH)	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2{2|C<3>,2|O<1>}	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH){2|C<4>,4|C<3>}	63.4227	0.311	2	63.4227	0.096	2	63.4227	0.096	2	63.4227	0.096	2	63.3972	0.077	6	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,5]	C[3]	4:3:3:	3:3:4:2:	4:3:3:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[5]-4:O[5]-2:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2)	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5])	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	C[3,5](C[3]C[6a]C[3])2(C[5]C[5]CC)(O[5]C[5]){3|H<1>,5|C<3>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	63.4174	0.407	2	63.4174	0.166	2	63.4174	0.166	2	63.4174	0.166	2	63.3972	0.077	6	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,5]	C[3]	4:3:4:	3:3:3:3:	4:3:3:	C[3,5]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:N[5]-3:N[5]-3:	C[3,5]-4:C[3]-3:C[6a]-3:	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH)	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2)	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH){2|C<4>,4|C<3>}	C[3,5](C[3]C[6a]C[3])(C[3]C[3]C)(N[5]C[5]C)2{2|C<3>,2|O<1>}	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	63.3516	0.344	2	63.3516	0.118	2	63.3516	0.118	2	63.3516	0.118	2	63.3972	0.077	6	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:1:	3:3:3:3:	4:3:1:	C[3,6]-4:C[3]-3:H-1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[3]-3:H-1:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H){4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2{1|C<4>,2|O<1>,4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H){4|C<3>}	64.0450	0.374	2	64.0450	0.140	2	64.0450	0.140	2	64.0450	0.140	2	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:1:	3:3:3:3:	4:3:3:	C[3,6]-4:C[3]-3:H-1:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H){6|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	65.4650	0.000	1	65.4650	0.000	1	65.4650	0.000	1	65.4650	0.000	1	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:1:	3:3:3:3:	4:3:4:	C[3,6]-4:C[3]-3:H-1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[3]-3:C[6]-4:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	63.9271	0.000	1	63.9271	0.000	1	63.9271	0.000	1	63.9271	0.000	1	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:3:	3:3:3:3:	4:3:1:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3,6]-4:C[3]-3:H-1:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H){6|C<3>}	62.5753	0.000	1	62.5753	0.000	1	62.5753	0.000	1	62.5753	0.000	1	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:3:	3:3:3:3:	4:3:3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[6,6a]-3:C[6,6a]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2)	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[6a]C[3])2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2)	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[6a]C[3])2{1|O<2>,2|H<1>,8|C<3>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	64.5546	0.422	2	64.5546	0.178	2	64.5546	0.178	2	64.5546	0.178	2	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:3:	3:3:4:3:	4:3:4:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3]-3:N[6]-3:C[6]-4:C[3]-3:	C[3,6]-4:C[3]-3:C-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH){3|C<4>,4|C<3>}	64.0963	0.000	1	64.0963	0.000	1	64.0963	0.000	1	64.0963	0.000	1	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:4:	3:3:3:3:	4:3:1:	C[3,6]-4:C[3]-3:C[6]-4:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3,6]-4:C[3]-3:H-1:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	63.6347	0.000	1	63.6347	0.000	1	63.6347	0.000	1	63.6347	0.000	1	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3,6]	C[3]	4:3:4:	3:3:4:3:	4:3:3:	C[3,6]-4:C[3]-3:C-4:	C[3]-3:N[6]-3:C[6]-4:C[3]-3:	C[3,6]-4:C[3]-3:C[6a]-3:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH){3|C<4>,4|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])(C[6]C[6]CC)(C[3]C[3]C){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	64.4282	0.000	1	64.4282	0.000	1	64.4282	0.000	1	64.4282	0.000	1	64.1326	0.585	10	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:3:4:	3:3:3:1:	3:3:4:	C[3]-3:C[6a]-3:C[3]-4:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	C[3](C[3]C[6a]C[3])2(CCH)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])2(CCH)(H){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	64.5793	0.665	6	64.5793	0.442	6	64.5793	0.442	6	64.5793	0.442	6	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:1:	3:3:3:2:	3:4:3:	C[3]-3:C[3]-4:H-1:	C[3]-3:C[3]-3:C-3:C-2:	C[6a]-3:C[3]-4:C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H){2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	64.9300	0.073	2	64.9300	0.005	2	64.9300	0.005	2	64.9300	0.005	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:1:	3:4:4:3:	3:4:3:	C[3]-3:C[3]-4:H-1:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[6a]-3:C[3]-4:C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H){1|H<1>,2|C<3>,5|C<4>}	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H){2|C<3>,3|H<1>,5|C<4>}	64.3950	0.000	1	64.3950	0.000	1	64.3950	0.000	1	64.3950	0.000	1	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:	3:3:1:1:	3:4:3:	C[3]-3:C[3]-4:C[6a]-3:	C[3]-3:C[3]-3:Cl-1:Cl-1:	C[3]-3:C[3]-4:C[6a]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])2(Cl)2	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])2(Cl)2{4|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	62.8508	0.171	2	62.8508	0.029	2	62.8508	0.029	2	62.8508	0.029	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:	3:3:3:2:	3:4:1:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-3:C-3:C-2:	C[3]-3:C[3]-4:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H){2|C<3>}	65.2238	0.092	2	65.2238	0.008	2	65.2238	0.008	2	65.2238	0.008	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:	3:3:4:1:	4:3:3:	C[3]-3:C[3]-4:C-3:	C[3]-3:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:C[6]-3:	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC)	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC){2|C<4>}	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|H<1>}	61.9149	0.000	1	61.9149	0.000	1	61.9149	0.000	1	61.9149	0.000	1	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:	3:3:4:4:	3:4:3:	C[3]-3:C[3]-4:C-3:	C[3]-3:C[3]-3:C-4:C-4:	C[6a]-3:C[3]-4:C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH)	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH){2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C){2|C<3>,2|H<1>}	63.7780	0.000	1	63.7780	0.000	1	63.7780	0.000	1	64.2657	0.476	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:	3:3:4:4:	3:4:3:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-3:C-4:C-4:	C[3]-3:C[3]-4:C-3:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2{2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH){2|C<3>}	64.7535	0.000	1	64.7535	0.000	1	64.7535	0.000	1	64.2657	0.476	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:3:	3:4:4:3:	3:4:1:	C[6a]-3:C[3]-4:C[3]-3:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-3:C[3]-4:H-1:	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H){2|C<3>,3|H<1>,5|C<4>}	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H){1|H<1>,2|C<3>,5|C<4>}	64.7727	0.000	1	64.7727	0.000	1	64.7727	0.000	1	64.7727	0.000	1	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	3:4:4:	3:3:4:4:	3:4:4:	C[3]-3:C[5]-4:C[3]-4:	C[3]-3:C[3]-3:C-4:C-4:	C[3]-3:C[5]-4:C[3]-4:	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC)	C[3](C[3]C[3]C[5])2(CCHH)2	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC)	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC){1|Fe<10>,2|H<1>,4|C<4>}	C[3](C[3]C[3]C[5])2(CCHH)2{2|Fe<10>,4|C<4>}	C[3](C[3]C[3]C[5])(C[5]C[5]2Fe)(C[3]C[3]CC){1|Fe<10>,2|H<1>,4|C<4>}	64.6723	0.840	2	64.6723	0.706	2	64.6723	0.706	2	64.6723	0.706	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	3:3:1:1:	4:3:1:	C[3]-4:C[3]-3:F-1:	C[3]-3:C[3]-3:F-1:F-1:	C[3]-4:C[3]-3:F-1:	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]F)2(F)2	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	C[3](C[3]C[3]F)2(F)2	C[3](C[3]C[3]FF)(C[3]C[3]F)(F)	63.4660	0.000	1	63.4660	0.000	1	63.4660	0.000	1	63.4660	0.000	1	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	3:3:3:1:	4:3:1:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]H)2(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	65.3522	0.344	2	65.3522	0.118	2	65.3522	0.118	2	65.3522	0.118	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	3:3:3:3:	4:3:4:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:Si-4:	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	68.2205	0.000	1	68.2205	0.000	1	68.2205	0.000	1	66.6574	4.887	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	3:3:3:3:	4:3:4:	C[3]-4:C[3]-3:H-1:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO){2|C<3>}	65.0943	0.000	1	65.0943	0.000	1	65.0943	0.000	1	66.6574	4.887	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	3:3:4:1:	4:3:4:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	64.0644	0.000	1	64.0644	0.000	1	64.4649	0.132	3	64.4649	0.132	3	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	3:3:4:1:	4:3:4:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	64.5556	0.000	1	64.5556	0.000	1	64.4649	0.132	3	64.4649	0.132	3	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	3:3:4:1:	4:3:4:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	64.7747	0.000	1	64.7747	0.000	1	64.4649	0.132	3	64.4649	0.132	3	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:1:	4:3:3:1:	4:3:1:	C[3]-4:C[3]-3:H-1:	C[5]-4:C[3]-3:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H)	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H){1|C<4>,1|H<1>,1|N<3>}	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H){1|C<4>,1|H<1>,1|N<3>}	59.2491	0.755	2	59.2491	0.570	2	59.2491	0.570	2	59.2491	0.570	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:1:1:	4:3:3:	C[3]-4:C[3]-3:C-3:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	61.7267	0.090	2	61.7267	0.008	2	61.4014	0.145	4	61.4014	0.145	4	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:1:1:	4:3:3:	C[3]-4:C[3]-3:C-3:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C[3](C[3]C[3]C)2(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	61.0760	0.050	2	61.0760	0.003	2	61.4014	0.145	4	61.4014	0.145	4	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:1:	4:3:4:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[6a]-3:H-1:	C[3]-4:C[3]-3:Si[5]-4:	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O)	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O){3|Si<4>,1|C<4>,5|C<3>}	67.0917	0.000	1	67.0917	0.000	1	67.0917	0.000	1	67.0917	0.000	1	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:2:	4:3:3:	C[3]-4:C[3]-3:C[6a]-3:	C[3]-3:C[3]-3:C[6a]-3:C-2:	C[3]-4:C[3]-3:C[6a]-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	64.6572	0.637	2	64.6572	0.405	2	64.6572	0.405	2	64.6572	0.405	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:3:	4:3:3:	C[3]-4:C[3]-3:C-3:	C[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	C[3]-4:C[3]-3:C[6]-3:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH)	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH){2|C<4>,4|C<3>}	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|C<3>,4|H<1>}	62.1459	0.000	1	62.1459	0.000	1	62.1459	0.000	1	62.2666	0.029	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:3:	4:3:3:	C[3]-4:C[3]-3:C[6]-3:	C[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	C[3]-4:C[3]-3:C-3:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH){2|C<4>,4|C<3>}	62.3874	0.000	1	62.3874	0.000	1	62.3874	0.000	1	62.2666	0.029	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:3:	4:3:4:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH){4|C<3>}	64.8396	0.000	1	64.8396	0.000	1	65.0262	0.031	4	65.4209	0.802	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:3:	4:3:4:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	64.9452	0.000	1	65.0883	0.023	3	65.0262	0.031	4	65.4209	0.802	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:3:	4:3:4:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:C-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	65.1599	0.126	2	65.0883	0.023	3	65.0262	0.031	4	65.4209	0.802	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:3:3:	4:3:4:	C[3]-4:C[6a]-3:C[3]-3:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:Si-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3){4|C<3>}	66.9998	0.000	1	66.9998	0.000	1	66.9998	0.000	1	65.4209	0.802	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:3:	3:3:4:1:	3:4:3:	C[3]-4:C[3]-3:C[6]-3:	C[3]-3:C[3]-3:C-4:H-1:	C[3]-3:C[3]-4:C-3:	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2)	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC)	C[3](C[3]C[3]CH)(C[3]C[3]C)(C[6]C[6]2){2|C<4>,4|H<1>}	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC){2|C<4>}	61.9049	0.000	1	61.9049	0.000	1	61.9049	0.000	1	61.9049	0.000	1	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:3:1:	4:3:3:	C[3]-4:C[3]-3:Si[5]-4:	C[3]-3:C[3]-3:C[6a]-3:H-1:	C[3]-4:C[3]-3:C[6a]-3:	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O)	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2)	C[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])(Si[5]C[5]2O){3|Si<4>,1|C<4>,5|C<3>}	C[3](C[3]C[6a]C[3])(C[3]Si[5]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	62.2407	0.000	1	62.2407	0.000	1	62.2407	0.000	1	62.2407	0.000	1	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:3:3:	4:3:1:	C[3]-4:C[3]-3:C-4:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H){2|C<3>}	65.8623	0.000	1	65.8623	0.000	1	65.8623	0.000	1	64.1629	5.776	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:3:3:	4:3:1:	C[3]-4:C[3]-3:Si-4:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C[3](C[3]C[3]CC)(C[3]C[3]H)(SiC3)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	62.4634	0.000	1	62.4634	0.000	1	62.4634	0.000	1	64.1629	5.776	2	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:3:3:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	64.8093	0.000	1	64.8093	0.000	1	64.7400	0.002	4	64.2812	1.055	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:3:3:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){1|H<1>,1|O<2>,4|C<3>}	64.7354	0.000	1	64.7169	0.000	3	64.7400	0.002	4	64.2812	1.055	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:3:3:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	64.7077	0.015	2	64.7169	0.000	3	64.7400	0.002	4	64.2812	1.055	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:3:3:	4:3:3:	C[3]-4:C[3]-3:Si-4:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C[3]-4:C[6a]-3:C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(SiC3){4|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si){2|H<1>,4|C<3>}	62.4457	0.000	1	62.4457	0.000	1	62.4457	0.000	1	64.2812	1.055	5	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	64.3549	0.000	1	64.3549	0.000	1	64.2713	0.032	3	64.2713	0.032	3	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	64.0648	0.000	1	64.0648	0.000	1	64.2713	0.032	3	64.2713	0.032	3	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	64.3942	0.000	1	64.3942	0.000	1	64.2713	0.032	3	64.2713	0.032	3	64.0393	3.044	55	64.5211	7.385	81
902	486	902	3:SP2_SP2_SP3	C[3]	C[3x3]	C[3,3]	3:4:4:	6:3:3:2:	6:4:3:	C[3,3]-3:C[3x3]-4:C-4:	C[3,3]-6:C[3,3]-3:C[3]-3:C[3]-2:	C[3,3]-6:C[3x3]-4:C[3]-3:	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH)	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3])	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C)	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH){1|C<4>,2|C<1>}	C[3x3](C[3,3]C[3,3]C[3]C[6]CC)(C[3,3]C[3,3]C[3])(C[3]C[3,3]C)(C[3]C[3,3]){1|C<3>,1|C<4>,1|H<1>}	C[3,3](C[3,3]C[3x3]C[3]C[6]CC)(C[3x3]C[3,3]C[3]2)(C[3]C[3x3]C){1|C<3>,1|C<4>,1|H<1>}	53.2869	0.000	1	53.2869	0.000	1	53.2869	0.000	1	53.2869	0.000	1	53.2869	0.000	1	64.5211	7.385	81
902	486	920	3:SP2_SP3_SP3	C[3,3]	C[3,3]	O[3,3]	4:4:2:	3:4:2:1:	4:4:3:3:	C[3,3]-4:O[3,3]-4:C[3]-2:	C[3,3]-3:O[3,3]-4:C[3]-2:O-1:	C[3,3]-4:C[3,3]-4:C[3,3]-3:C[3,3]-3:	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3])	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O)	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	C[3,3](C[3,3]O[3,3]C[3]O)(O[3,3]C[3,3]3)(C[3]C[3,3]){1|C<2>,1|O<1>}	C[3,3](C[3,3]O[3,3]C[3])(O[3,3]C[3,3]3)(C[3]C[3,3])(O){1|C<2>,1|O<1>}	O[3,3](C[3,3]C[3,3]C[3]O)2(C[3,3]C[3,3]C[3])2	57.0223	0.000	1	57.0223	0.000	1	57.0223	0.000	1	57.0223	0.000	1	57.0223	0.000	1	57.0223	0.000	1
902	486	930	0:SP2_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[3]-3:C-3:H-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	C(C[3]C[3,5,6]2)(COO)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH){1|O<2>,2|C<3>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	C(C[3]C[3,5,6]2)(COO)(H)	147.7890	1.310	2	147.7890	1.715	2	147.7890	1.715	2	147.7890	1.715	2	134.1515	248.572	4	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:	4:4:3:3:	3:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C[3]-3:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	C(C[3]C[3,5,6]2)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO){1|O<2>,2|C<2>,2|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	C(C[3]C[3,5,6]2)(OC)(O)	120.3210	0.000	1	120.3210	0.000	1	120.3210	0.000	1	120.3210	0.000	1	134.1515	248.572	4	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3,5,6]	C	4:4:3:	4:4:3:4:	3:2:1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-4:	C[3]-3:O-2:O-1:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3)	C(C[3]C[3,5,6]2)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO){1|O<2>,2|C<2>,2|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CF3){1|C<2>,1|C<4>}	C(C[3]C[3,5,6]2)(OC)(O)	120.7070	0.000	1	120.7070	0.000	1	120.7070	0.000	1	120.7070	0.000	1	134.1515	248.572	4	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3,5]	C	4:3:3:	3:3:4:1:	3:1:1:	C[3,5]-4:N[3,5]-3:C-3:	N[3,5]-3:C[3]-3:C[5]-4:H-1:	C[3]-3:H-1:H-1:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H)	C(C[3]C[3,5]N[3,5])(H)2	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H){1|O<1>}	C(C[3]C[3,5]N[3,5])(H)2	154.9910	0.000	1	154.9910	0.000	1	154.9910	0.000	1	154.9910	0.000	1	154.9910	0.000	1	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3,6,6]	C	4:2:3:	4:4:3:2:	3:3:1:	C[3,6,6]-4:N[3]-2:C-3:	C[3x6]-4:C[3x6]-4:C[3]-3:N[3]-2:	C[3]-3:C-3:H-1:	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH)	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]N[3]C)(N[3]C[3])	C(C[3]C[3,6,6]N[3])(CCH)(H)	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH){2|H<1>,4|C<4>}	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]N[3]C)(N[3]C[3]){2|C<4>,8|H<1>}	C(C[3]C[3,6,6]N[3])(CCH)(H)	150.6560	0.000	1	150.6560	0.000	1	150.6560	0.000	1	150.6560	0.000	1	150.6560	0.000	1	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3,6]	C	4:4:3:	3:4:3:1:	3:3:1:	C[3,6]-4:C[3,6]-4:C-3:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[3]-3:C[6a]-3:H-1:	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	C(C[3]C[3,6]2)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H){4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	C(C[3]C[3,6]2)(C[6a]C[6a]2)(H)	147.8225	2.188	2	147.8225	4.790	2	147.8225	4.790	2	147.8225	4.790	2	147.8225	4.790	2	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	3:4:3:	3:3:4:1:	3:4:4:	C[3]-3:C[3]-4:C-3:	C[3]-3:C[3]-3:C-4:H-1:	C[3]-3:C-4:C-4:	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC)	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H)	C(C[3]C[3]2)(CH3)2	C[3](C[3]C[3]C[6])(C[3]C[3]CH)(CCC){2|C<4>}	C[3](C[3]C[3]C[6])(C[3]C[3]C)(CHHN)(H){2|C<4>}	C(C[3]C[3]2)(CH3)2	142.7060	0.000	1	142.7060	0.000	1	142.7060	0.000	1	142.7060	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	3:4:3:	3:3:4:4:	3:3:1:	C[3]-3:C[3]-4:C-3:	C[3]-3:C[3]-3:C-4:C-4:	C[3]-3:C-3:H-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH)	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2	C(C[3]C[3]2)(CC[6a]2)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH){2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]C)(CH3)2{2|C<3>}	C(C[3]C[3]2)(CC[6a]2)(H)	146.5320	0.000	1	146.5320	0.000	1	146.5320	0.000	1	146.5320	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:2:3:	3:3:3:2:	3:4:2:	C[3]-4:N[3]-2:C-3:	C[6a]-3:C[6a]-3:C[3]-3:N[3]-2:	C[3]-3:C-4:N-2:	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN)	C[3](C[6a]C[6a]2)2(C[3]N[3]C)(N[3]C[3])	C(C[3]C[3]N[3])(CCHH)(NO)	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]N[3]C)(N[3]C[3]){4|C<3>,4|H<1>}	C(C[3]C[3]N[3])(CCHH)(NO)	150.5790	0.570	2	150.5790	0.325	2	150.5790	0.325	2	150.5790	0.325	2	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:3:2:	3:2:4:1:	4:3:1:	C[3]-4:C-3:O[3]-2:	C[3]-3:O[3]-2:C-4:Br-1:	C[3x6]-4:C[3]-3:H-1:	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C(C[3x6]C[6,6]3)(C[3]C[3]O[3])(H)	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	C[3](C[3]O[3]C)(O[3]C[3])(CC3)(Br)	C(C[3x6]C[6,6]3)(C[3]C[3]O[3])(H)	160.6010	0.000	1	160.6010	0.000	1	160.6010	0.000	1	160.6010	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:3:3:	3:3:1:1:	3:4:1:	C[3]-4:C[3]-3:C-3:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-3:C-4:Cl-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C[3](C[3]C[3]C)2(H)2	C(C[3]C[3]2)(CCHH)(Cl)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CClC)	C[3](C[3]C[3]C)2(H)2	C(C[3]C[3]2)(CCHH)(Cl)	142.1940	0.076	2	142.1940	0.006	2	142.1940	0.006	2	142.1940	0.006	2	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:3:3:	3:3:1:1:	3:4:3:	C[3]-4:C[3]-3:C-3:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-3:C-4:C-3:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C[3](C[3]C[3]C)2(H)2	C(C[3]C[3]2)(CCHH)(COO)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C[3](C[3]C[3]C)2(H)2	C(C[3]C[3]2)(CCHH)(COO)	144.7500	0.601	2	144.7500	0.361	2	144.7500	0.361	2	144.7500	0.361	2	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:3:3:	3:3:1:1:	3:4:4:	C[3]-4:N[3]-3:C-3:	C[3]-3:N[3]-3:H-1:H-1:	C[3]-3:C-4:C-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	C(C[3]C[3]N[3])(CCHH)(CC3)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	C(C[3]C[3]N[3])(CCHH)(CC3)	157.4208	1.028	6	157.4208	1.057	6	157.4208	1.057	6	157.4208	1.057	6	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:3:3:	3:3:3:3:	3:4:1:	C[3]-4:C[3]-3:C-3:	C[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	C[3]-3:C-4:H-1:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH)	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C)	C(C[3]C[3]2)(CHHN)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH){2|C<4>,4|C<3>}	C[3](C[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]C[3]C){2|C<4>,4|C<3>,4|H<1>}	C(C[3]C[3]2)(CHHN)(H)	144.6500	0.000	1	144.6500	0.000	1	144.6500	0.000	1	144.6500	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:3:3:	3:3:4:1:	3:1:1:	C[3]-4:N[3]-3:C-3:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[3]C[3]N[3])(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[3]C[3]N[3])(H)2	153.3250	0.000	1	153.3250	0.000	1	153.3250	0.000	1	153.3250	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:3:3:	3:3:4:1:	3:4:1:	C[3]-4:N[3]-3:C-3:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-3:C-4:H-1:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[3]C[3]N[3])(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[3]C[3]N[3])(CH3)(H)	153.1300	0.747	3	153.1300	0.559	3	153.1300	0.559	3	153.1300	0.559	3	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	3:4:3:1:	3:4:2:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-3:C-4:Se-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H)	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	149.9640	0.000	1	149.9640	0.000	1	149.9640	0.000	1	149.9640	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	3:4:3:3:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C[6a]-3:C[3]-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	144.7080	0.000	1	144.7080	0.000	1	144.7080	0.000	1	144.7080	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:Br-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(Br)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(Br)(H)	152.8880	0.000	1	152.8880	0.000	1	152.8880	0.000	1	150.3501	1.743	10	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:Cl-1:H-1:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(Cl)(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(Cl)(H)	150.4190	0.000	1	150.4190	0.000	1	150.4190	0.000	1	150.3501	1.743	10	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(H)2	149.3605	0.231	2	149.3605	0.053	2	150.0242	1.199	8	150.3501	1.743	10	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(H)2	149.4670	0.000	1	149.4670	0.000	1	150.0242	1.199	8	150.3501	1.743	10	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2{1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]2)(H)2	149.3520	1.141	2	149.3520	1.302	2	150.0242	1.199	8	150.3501	1.743	10	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{1|C<3>,1|C<4>}	C(C[3]C[3]2)(H)2	150.1560	0.000	1	151.1007	0.733	3	150.0242	1.199	8	150.3501	1.743	10	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{2|C<3>}	C(C[3]C[3]2)(H)2	151.5730	0.356	2	151.1007	0.733	3	150.0242	1.199	8	150.3501	1.743	10	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[3]-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	152.3745	1.955	4	152.3745	3.822	4	152.1164	3.200	5	152.1164	3.200	5	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[3]-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2{2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	151.0840	0.000	1	151.0840	0.000	1	152.1164	3.200	5	152.1164	3.200	5	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:3:3:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[6a]C[6a]2)2(C[3]C[3]2)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C(C[6a]C[6a]2)2(C[3]C[3]2)	154.1340	0.000	1	154.1340	0.000	1	148.8827	5.148	13	148.8827	5.148	13	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:3:3:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[3]HH)2(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[3]C[3]2)	C[3](C[3]C[3]HH)2(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[3]C[3]2)	148.2817	2.024	4	148.2817	4.095	4	148.8827	5.148	13	148.8827	5.148	13	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:3:3:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[3]HH)2(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C(C[6a]C[6a]2)2(C[3]C[3]2)	C[3](C[3]C[3]HH)2(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C(C[6a]C[6a]2)2(C[3]C[3]2)	148.5267	1.667	8	148.5267	2.780	8	148.8827	5.148	13	148.8827	5.148	13	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:4:1:	N[3,6]-4:C[3]-4:C-3:	N[3,6]-4:C[3]-3:H-1:H-1:	C[3]-3:B-4:H-1:	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2	C(C[3]N[3,6]C[3])(BC[6a]3)(H)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH){6|C<4>}	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2{6|C<4>}	C(C[3]N[3,6]C[3])(BC[6a]3)(H)	154.6370	0.399	2	154.6370	0.159	2	154.6370	0.159	2	154.6370	0.159	2	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:4:2:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:C-4:Se-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2{2|C<3>}	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	147.3900	0.000	1	147.3900	0.000	1	147.3900	0.000	1	147.3900	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:1:1:	3:4:4:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:C-4:S-4:	C[3](C[3]C[3]HH)2(CCS)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(CCS)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	148.7145	0.351	2	148.7145	0.124	2	148.7145	0.124	2	148.7145	0.124	2	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:2:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-2:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C(C[3]C[3]2)(H)2	147.5150	0.000	1	147.5150	0.000	1	147.5150	0.000	1	147.5150	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:3:2:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-3:C-2:	C[6a]-3:C[3]-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	141.8513	1.837	3	141.8513	3.373	3	141.8513	3.373	3	141.8513	3.373	3	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:3:3:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:N[5]-3:C-3:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	C(C[3]C[3]2)(H)2	143.7880	0.000	1	143.7880	0.000	1	143.7880	0.000	1	143.7880	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:3:3:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-3:C-3:	C[6a]-3:C[3]-3:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	143.5910	0.000	1	143.5910	0.000	1	143.5910	0.000	1	143.5910	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:3:3:	3:3:3:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C[3]-3:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C(C[6a]C[6a]2)2(C[3]C[3]2)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]2)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	C(C[6a]C[6a]2)2(C[3]C[3]2)	141.9200	0.000	1	141.9200	0.000	1	141.9200	0.000	1	141.9200	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:3:4:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:N[5]-3:C-4:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[3]C[3]2)(H)2	146.7630	0.000	1	146.7630	0.000	1	146.7630	0.000	1	146.7630	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C(C[3]C[3]2)(H)2	147.8330	0.000	1	147.8330	0.000	1	147.4697	0.102	3	147.4189	2.343	7	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C(C[3]C[3]2)(H)2	147.2880	0.071	2	147.2880	0.005	2	147.4697	0.102	3	147.4189	2.343	7	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-3:Br-1:H-1:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C(C[3]C[3]2)(Br)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C(C[3]C[3]2)(Br)(H)	144.3970	0.000	1	144.3970	0.000	1	144.3970	0.000	1	147.4189	2.343	7	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C(C[3]C[3]2)(H)2	148.6340	0.000	1	148.6340	0.000	1	148.3753	0.985	3	147.4189	2.343	7	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]HS)2(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]HS)2(CHH)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C(C[3]C[3]2)(H)2	148.2460	1.368	2	148.2460	1.870	2	148.3753	0.985	3	147.4189	2.343	7	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:2:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-4:O-2:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	C(C[3]C[3]2)(H)2	147.5880	0.000	1	147.5880	0.000	1	147.5880	0.000	1	147.5880	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:3:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-3:Cl-1:H-1:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C(C[3]C[3]2)(Cl)(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C(C[3]C[3]2)(Cl)(H)	144.8080	0.000	1	144.8080	0.000	1	144.8080	0.000	1	144.8080	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:3:4:4:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	C(C[3]C[3]2)(H)2	147.7970	0.000	1	147.7970	0.000	1	147.7970	0.000	1	147.7970	0.000	1	149.1874	19.143	75	148.5175	37.484	83
902	486	930	0:SP2_SP2_SP3	C[3]	C[3]	C	4:4:3:	4:4:3:1:	3:1:1:	C[3]-4:C[3]-4:C-3:	C[6]-4:C[3]-4:C[3]-3:H-1:	C[3]-3:H-1:H-1:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H){1|H<1>,3|C<4>}	C(C[3]C[3]2)(H)2	146.3515	0.460	2	146.3515	0.212	2	146.3515	0.212	2	146.3515	0.212	2	149.1874	19.143	75	148.5175	37.484	83
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:	4:4:3:2:	3:	C[3,6]-4:O[3]-2:H-1:	C[6]-4:C[6]-4:C[3]-3:O[3]-2:	C[3]-3:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)	C[3,6](C[6]C[6]CH)(C[6]C[6]HO)(C[3]O[3]H)(O[3]C[3])	H(C[3]C[3,6]O[3])	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[6]C[6]CH)(C[6]C[6]HO)(C[3]O[3]H)(O[3]C[3]){1|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,6]O[3])	107.0880	0.000	1	107.0880	0.000	1	107.0880	0.000	1	107.0880	0.000	1	135.6153	364.043	6	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:	3:3:3:3:	3:	C[3,6]-4:C[3]-3:H-1:	C[3]-3:N[6]-3:N[6]-3:C[3]-3:	C[3]-3:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H)	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H)	H(C[3]C[3,6]C[3])	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])(H){6|C<3>}	C[3,6](C[3]C[6a]C[3])(N[6]C[6a]C[6])2(C[3]C[3]H){1|C<4>,2|O<1>,6|C<3>}	H(C[3]C[3,6]C[3])	147.2010	0.000	1	147.2010	0.000	1	147.2010	0.000	1	147.8135	0.181	4	135.6153	364.043	6	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:	3:3:3:3:	3:	C[3,6]-4:C[3]-3:H-1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3]-3:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H)	H(C[3]C[3,6]C[3])	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]C[6])(C[3]C[3]H){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	H(C[3]C[3,6]C[3])	148.0700	0.000	1	148.0700	0.000	1	148.0177	0.021	3	147.8135	0.181	4	135.6153	364.043	6	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:	3:3:3:3:	3:	C[3,6]-4:C[3]-3:H-1:	N[6]-3:N[6]-3:C[3]-3:C[3]-3:	C[3]-3:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2	H(C[3]C[3,6]C[3])	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(H){4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]H)2{1|C<4>,2|O<1>,4|C<3>}	H(C[3]C[3,6]C[3])	147.9915	0.194	2	147.9915	0.038	2	148.0177	0.021	3	147.8135	0.181	4	135.6153	364.043	6	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:	4:3:3:3:	3:	C[3,6]-4:C[3]-4:H-1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3]-3:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	H(C[3]C[3,6]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	H(C[3]C[3,6]C[3])	115.3500	0.000	1	115.3500	0.000	1	115.3500	0.000	1	115.3500	0.000	1	135.6153	364.043	6	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	3:4:1:	3:3:3:2:	3:	C[3]-3:C[3]-4:H-1:	C[3]-3:C[3]-3:C-3:C-2:	C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	H(C[3]C[3]2)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(H){2|C<3>}	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	H(C[3]C[3]2)	142.0890	7.662	2	142.0890	58.709	2	142.0890	58.709	2	142.0890	58.709	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	3:4:1:	3:4:4:3:	3:	C[3]-3:C[3]-4:H-1:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-3:	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	H(C[3]C[3]2)	C[3](C[3]C[6a]C[3])(C[3]C[3]3)(H){1|H<1>,2|C<3>,5|C<4>}	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	H(C[3]C[3]2)	145.2380	0.000	1	145.2380	0.000	1	145.2380	0.000	1	145.2380	0.000	1	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:3:1:	3:3:3:1:	3:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:C-3:H-1:	C[3]-3:	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]H)2(CN[5]O)(H)	H(C[3]C[3]2)	C[3](C[3]C[3]CH)(C[3]C[3]H)(H)	C[3](C[3]C[3]H)2(CN[5]O)(H)	H(C[3]C[3]2)	147.3260	0.126	2	147.3260	0.016	2	147.3260	0.016	2	147.3260	0.016	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:3:1:	3:3:3:3:	3:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:C-3:C-3:	C[3]-3:	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	H(C[3]C[3]2)	C[3](C[3]C[3]CC)(C[3]C[3]Si)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	H(C[3]C[3]2)	145.9080	0.000	1	145.9080	0.000	1	145.9080	0.000	1	146.6935	1.234	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:3:1:	3:3:3:3:	3:	C[3]-4:C[3]-3:H-1:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[3]-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	H(C[3]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	H(C[3]C[3]2)	147.4790	0.000	1	147.4790	0.000	1	147.4790	0.000	1	146.6935	1.234	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:3:1:	3:3:4:1:	3:	C[3]-4:C[3]-3:H-1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-3:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	H(C[3]C[3]2)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	H(C[3]C[3]2)	145.4640	2.244	3	145.4640	5.034	3	145.4640	5.034	3	145.4640	5.034	3	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:3:1:	4:3:3:1:	3:	C[3]-4:C[3]-3:H-1:	C[5]-4:C[3]-3:C[3]-3:H-1:	C[3]-3:	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H)	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H)	H(C[3]C[3]2)	C[3](C[3]C[3]C[5]H)(C[3]C[3]H)(H){1|C<4>,1|H<1>,1|N<3>}	C[3](C[5]C[5]N[5]H)(C[3]C[3]H)2(H){1|S<4>,2|C<3>,2|H<1>}	H(C[3]C[3]2)	150.3745	0.391	2	150.3745	0.153	2	150.3745	0.153	2	150.3745	0.153	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:4:1:	3:4:3:1:	3:	C[3]-4:C[3]-4:H-1:	N[5]-3:C[3]-4:C[3]-3:H-1:	C[3]-3:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H)	H(C[3]C[3]2)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H){1|C<2>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H){1|N<2>,1|N<3>}	H(C[3]C[3]2)	109.3850	0.000	1	109.3850	0.000	1	109.3850	0.000	1	109.3850	0.000	1	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:4:1:	4:3:1:1:	3:	C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-3:H-1:H-1:	C[3]-3:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2	H(C[3]C[3,6]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3])	113.9450	0.000	1	113.9450	0.000	1	113.9450	0.000	1	115.9490	8.032	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:4:1:	4:3:1:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-3:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	H(C[3]C[3]2)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H){1|C<2>,1|N<2>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2{1|C<2>,1|N<2>}	H(C[3]C[3]2)	117.9530	0.000	1	117.9530	0.000	1	117.9530	0.000	1	115.9490	8.032	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:4:1:	4:3:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-3:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	H(C[3]C[3]2)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	H(C[3]C[3]2)	121.6560	0.000	1	121.6560	0.000	1	121.6560	0.000	1	120.2755	3.812	2	137.4371	211.287	17	136.9618	237.069	23
902	486	951	0:SP2_SP-NON_SP3	C[3]	C[3]	H	4:4:1:	4:3:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-3:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	H(C[3]C[3]2)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	H(C[3]C[3]2)	118.8950	0.000	1	118.8950	0.000	1	118.8950	0.000	1	120.2755	3.812	2	137.4371	211.287	17	136.9618	237.069	23