610	945	945	0:SP3_SP3_SP3	B	P	P	3:3:1:1:	4:4:4:	4:4:4:	P-3:P-3:H-1:H-1:	C[6]-4:C[6]-4:B-4:	C[6]-4:C[6]-4:B-4:	B(PC[6]2)2(H)2	P(C[6]C[6]2H)2(BHHP)	P(C[6]C[6]2H)2(BHHP)	B(PC[6]2)2(H)2	P(C[6]C[6]2H)2(BHHP)	P(C[6]C[6]2H)2(BHHP)	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1
610	945	951	0:SP3_SP-NON_SP3	B	P	H	3:1:1:1:	3:4:4:	4:	P-3:H-1:H-1:H-1:	C[6a]-3:C-4:B-4:	B-4:	B(PC[6a]C)(H)3	P(C[6a]C[6a]2)(CSi2H)(BH3)	H(BHHP)	B(PC[6a]C)(H)3	P(C[6a]C[6a]2)(CSi2H)(BH3)	H(BHHP)	109.3088	5.468	6	109.3088	29.899	6	109.3088	29.899	6	109.3088	29.899	6	108.8088	19.251	9	108.8088	19.251	9
610	945	951	0:SP3_SP-NON_SP3	B	P	H	3:3:1:1:	4:4:4:	4:	P-3:P-3:H-1:H-1:	C[6]-4:C[6]-4:B-4:	B-4:	B(PC[6]2)2(H)2	P(C[6]C[6]2H)2(BHHP)	H(BHPP)	B(PC[6]2)2(H)2	P(C[6]C[6]2H)2(BHHP)	H(BHPP)	107.8087	0.068	3	107.8087	0.005	3	107.8087	0.005	3	107.8087	0.005	3	108.8088	19.251	9	108.8088	19.251	9
610	945	983	0:SP3_SP1_SP3	B	P	C	3:3:2:2:	4:4:4:	4:1:	C[5]-3:P-3:C-2:C-2:	B-4:C-4:C-4:	B-4:N-1:	B(C[5]N[5]2)(PCC)(CN)2	P(BC[5]CC)(CC3)2	C(BC[5]CP)(N)	B(C[5]N[5]2)(PCC)(CN)2	P(BC[5]CC)(CC3)2	C(BC[5]CP)(N)	110.1510	5.276	2	110.1510	27.841	2	110.1510	27.841	2	110.1510	27.841	2	110.1510	27.841	2	110.1510	27.841	2
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	1:1:1:1:	4:	4:	H-1:H-1:H-1:H-1:	B-4:	B-4:	B(H)4	H(BH3)	H(BH3)	B(H)4	H(BH3)	H(BH3)	107.7489	10.030	18	107.7489	100.597	18	107.7489	100.597	18	107.7489	100.597	18	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	2:1:1:1:	4:	4:	C-2:H-1:H-1:H-1:	B-4:	B-4:	B(CN)(H)3	H(BCHH)	H(BCHH)	B(CN)(H)3	H(BCHH)	H(BCHH)	109.1987	2.724	39	109.1987	7.419	39	109.1987	7.419	39	109.5875	7.251	48	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	2:1:1:1:	4:	4:	H-2:H-1:H-1:H-1:	B-4:	B-4:	B(HCo)(H)3	H(BH3)	H(BH3)	B(HCo)(H)3	H(BH3)	H(BH3)	110.5747	2.161	3	110.5747	4.668	3	111.2726	3.426	9	109.5875	7.251	48	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	2:1:1:1:	4:	4:	H-2:H-1:H-1:H-1:	B-4:	B-4:	B(HFe)(H)3	H(BH3)	H(BH3)	B(HFe)(H)3	H(BH3)	H(BH3)	111.9270	1.847	3	111.9270	3.413	3	111.2726	3.426	9	109.5875	7.251	48	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	2:1:1:1:	4:	4:	H-2:H-1:H-1:H-1:	B-4:	B-4:	B(HNi)(H)3	H(BH3)	H(BH3)	B(HNi)(H)3	H(BH3)	H(BH3)	111.3160	2.061	3	111.3160	4.246	3	111.2726	3.426	9	109.5875	7.251	48	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	2:4:1:1:	4:	4:	S-2:N-4:H-1:H-1:	B-4:	B-4:	B(SC[6a])(NC3)(H)2	H(BHNS)	H(BHNS)	B(SC[6a])(NC3)(H)2	H(BHNS)	H(BHNS)	114.2350	2.322	2	114.2350	5.392	2	114.8247	5.426	11	114.8247	5.426	11	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	2:4:1:1:	4:	4:	S-2:N-4:H-1:H-1:	B-4:	B-4:	B(SC[6a])(NCCH)(H)2	H(BHNS)	H(BHNS)	B(SC[6a])(NCCH)(H)2	H(BHNS)	H(BHNS)	114.9659	2.619	8	114.9659	6.858	8	114.8247	5.426	11	114.8247	5.426	11	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	2:4:1:1:	4:	4:	S-2:N-4:H-1:H-1:	B-4:	B-4:	B(SC[6a])(NCHH)(H)2	H(BHNS)	H(BHNS)	B(SC[6a])(NCHH)(H)2	H(BHNS)	H(BHNS)	114.8750	0.000	1	114.8750	0.000	1	114.8247	5.426	11	114.8247	5.426	11	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	C-3:H-1:H-1:H-1:	B-4:	B-4:	B(COO)(H)3	H(BCHH)	H(BCHH)	B(COO)(H)3	H(BCHH)	H(BCHH)	108.0517	1.866	3	108.0517	3.481	3	108.0517	3.481	3	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	C[5]-3:H-1:H-1:H-1:	B-4:	B-4:	B(C[5]C[5]N[5])(H)3	H(BC[5]HH)	H(BC[5]HH)	B(C[5]C[5]N[5])(H)3	H(BC[5]HH)	H(BC[5]HH)	109.2903	7.464	15	109.2903	55.713	15	109.6846	31.991	60	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	C[5]-3:H-1:H-1:H-1:	B-4:	B-4:	B(C[5]N[5,5]2)(H)3	H(BC[5]HH)	H(BC[5]HH)	B(C[5]N[5,5]2)(H)3	H(BC[5]HH)	H(BC[5]HH)	111.0080	0.863	3	111.0080	0.744	3	109.6846	31.991	60	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	C[5]-3:H-1:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(H)3	H(BC[5]HH)	H(BC[5]HH)	B(C[5]N[5]2)(H)3	H(BC[5]HH)	H(BC[5]HH)	109.7309	5.176	42	109.7309	26.788	42	109.6846	31.991	60	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	C[5]-3:H-1:H-1:I-1:	B-4:	B-4:	B(C[5]N[5]2)(H)2(I)	H(BC[5]HI)	H(BC[5]HI)	B(C[5]N[5]2)(H)2(I)	H(BC[5]HI)	H(BC[5]HI)	118.6280	0.000	1	118.6280	0.000	1	118.6280	0.000	1	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	C[6,6]-3:H-1:H-1:H-1:	B-4:	B-4:	B(C[6,6]C[3x6]N[6,6])(H)3	H(BC[6,6]HH)	H(BC[6,6]HH)	B(C[6,6]C[3x6]N[6,6])(H)3	H(BC[6,6]HH)	H(BC[6,6]HH)	109.8360	4.030	3	109.8360	16.243	3	109.8360	16.243	3	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	Ge[5a]-3:H-1:H-1:H-1:	B-4:	B-4:	B(Ge[5a]N[5a]2)(H)3	H(BGe[5a]HH)	H(BGe[5a]HH)	B(Ge[5a]N[5a]2)(H)3	H(BGe[5a]HH)	H(BGe[5a]HH)	109.5370	0.000	1	109.5370	0.000	1	109.5370	0.000	1	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	N-3:H-1:H-1:H-1:	B-4:	B-4:	B(NC[6]C)(H)3	H(BHHN)	H(BHHN)	B(NC[6]C)(H)3	H(BHHN)	H(BHHN)	109.9333	2.006	3	109.9333	4.025	3	109.9333	4.025	3	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	N[5]-3:H-1:H-1:H-1:	B-4:	B-4:	B(N[5]C[5,6a]N[5])(H)3	H(BN[5]HH)	H(BN[5]HH)	B(N[5]C[5,6a]N[5])(H)3	H(BN[5]HH)	H(BN[5]HH)	109.4777	0.027	3	109.4777	0.001	3	109.4777	0.001	3	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	N[6]-3:H-1:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2)(H)3	H(BN[6]HH)	H(BN[6]HH)	B(N[6]C[6]2)(H)3	H(BN[6]HH)	H(BN[6]HH)	109.9291	5.504	6	109.9291	30.293	6	109.9291	30.293	6	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:1:1:1:	4:	4:	P-3:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]C)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]C)(H)3	H(BHHP)	H(BHHP)	109.4202	2.633	6	109.4202	6.933	6	109.4202	6.933	6	109.7353	26.000	86	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	C[5]-3:N-2:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(NC)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]N[5]2)(NC)(H)2	H(BC[5]HN)	H(BC[5]HN)	108.5505	2.044	2	108.5505	4.179	2	111.4702	17.927	4	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	C[5]-3:N-2:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(NN)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]N[5]2)(NN)(H)2	H(BC[5]HN)	H(BC[5]HN)	117.1740	0.000	1	117.1740	0.000	1	111.4702	17.927	4	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	C[5]-3:N-2:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(NSi)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]N[5]2)(NSi)(H)2	H(BC[5]HN)	H(BC[5]HN)	111.6060	0.000	1	111.6060	0.000	1	111.4702	17.927	4	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	C[5]-3:O-2:H-1:H-1:	B-4:	B-4:	B(C[5]C[5]N[5])(OS)(H)2	H(BC[5]HO)	H(BC[5]HO)	B(C[5]C[5]N[5])(OS)(H)2	H(BC[5]HO)	H(BC[5]HO)	113.0380	0.000	1	113.0380	0.000	1	112.4320	0.734	2	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	C[5]-3:O-2:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(ON)(H)2	H(BC[5]HO)	H(BC[5]HO)	B(C[5]N[5]2)(ON)(H)2	H(BC[5]HO)	H(BC[5]HO)	111.8260	0.000	1	111.8260	0.000	1	112.4320	0.734	2	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	N[5a]-3:C-2:H-1:H-1:	B-4:	B-4:	B(N[5a]C[5a]N[5a])(CN)(H)2	H(BN[5a]CH)	H(BN[5a]CH)	B(N[5a]C[5a]N[5a])(CN)(H)2	H(BN[5a]CH)	H(BN[5a]CH)	114.6140	0.000	1	114.6140	0.000	1	114.6140	0.000	1	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	N[6]-3:C-2:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2)(CN)(H)2	H(BN[6]CH)	H(BN[6]CH)	B(N[6]C[6]2)(CN)(H)2	H(BN[6]CH)	H(BN[6]CH)	108.1270	0.000	1	108.1270	0.000	1	108.1270	0.000	1	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:2:1:1:	4:	4:	N[6]-3:H-2:H-1:H-1:	B-4:	B-4:	B(N[6]C[5a,6]C[6])(HRh)(H)2	H(BN[6]HH)	H(BN[6]HH)	B(N[6]C[5a,6]C[6])(HRh)(H)2	H(BN[6]HH)	H(BN[6]HH)	111.4780	0.000	1	111.4780	0.000	1	111.4780	0.000	1	111.6627	9.636	9	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[5]-3:C-3:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(CCC)(H)2	H(BC[5]CH)	H(BC[5]CH)	B(C[5]N[5]2)(CCC)(H)2	H(BC[5]CH)	H(BC[5]CH)	112.7790	0.000	1	112.7790	0.000	1	110.6725	8.875	2	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[5]-3:C-3:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(CSiC)(H)2	H(BC[5]CH)	H(BC[5]CH)	B(C[5]N[5]2)(CSiC)(H)2	H(BC[5]CH)	H(BC[5]CH)	108.5660	0.000	1	108.5660	0.000	1	110.6725	8.875	2	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[5]-3:C[6]-3:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(C[6]C[6]2)(H)2	H(BC[5]C[6]H)	H(BC[5]C[6]H)	B(C[5]N[5]2)(C[6]C[6]2)(H)2	H(BC[5]C[6]H)	H(BC[5]C[6]H)	108.0660	0.000	1	108.0660	0.000	1	108.0660	0.000	1	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[5]-3:N-3:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(NHN)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]N[5]2)(NHN)(H)2	H(BC[5]HN)	H(BC[5]HN)	110.4210	0.000	1	110.4210	0.000	1	110.4360	10.449	3	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[5]-3:N-3:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(NNO)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]N[5]2)(NNO)(H)2	H(BC[5]HN)	H(BC[5]HN)	107.2110	0.000	1	107.2110	0.000	1	110.4360	10.449	3	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[5]-3:N-3:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(NOO)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]N[5]2)(NOO)(H)2	H(BC[5]HN)	H(BC[5]HN)	113.6760	0.000	1	113.6760	0.000	1	110.4360	10.449	3	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[6a]-3:C[6a]-3:H-1:H-1:	B-4:	B-4:	B(C[6a]C[6a]2)2(H)2	H(BC[6a]2H)	H(BC[6a]2H)	B(C[6a]C[6a]2)2(H)2	H(BC[6a]2H)	H(BC[6a]2H)	105.9420	2.051	2	105.9420	4.205	2	105.9420	4.205	2	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[6a]-3:N[6]-3:H-1:H-1:	B-4:	B-4:	B(C[6a]C[6a]2)(N[6]C[6]2)(H)2	H(BC[6a]N[6]H)	H(BC[6a]N[6]H)	B(C[6a]C[6a]2)(N[6]C[6]2)(H)2	H(BC[6a]N[6]H)	H(BC[6a]N[6]H)	110.5257	1.056	3	110.5257	1.116	3	110.5257	1.116	3	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	C[6a]-3:S-3:H-1:H-1:	B-4:	B-4:	B(C[6a]C[6a]2)(SCC)(H)2	H(BC[6a]HS)	H(BC[6a]HS)	B(C[6a]C[6a]2)(SCC)(H)2	H(BC[6a]HS)	H(BC[6a]HS)	113.9830	0.000	1	113.9830	0.000	1	113.9830	0.000	1	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5]-3:C[5]-3:H-1:H-1:	B-4:	B-4:	B(N[5]C[5,5]N[5])(C[5]N[5]2)(H)2	H(BC[5]N[5]H)	H(BC[5]N[5]H)	B(N[5]C[5,5]N[5])(C[5]N[5]2)(H)2	H(BC[5]N[5]H)	H(BC[5]N[5]H)	107.3590	0.000	1	107.3590	0.000	1	110.1345	15.407	2	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5]-3:C[5]-3:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]N[5])(C[5]N[5]2)(H)2	H(BC[5]N[5]H)	H(BC[5]N[5]H)	B(N[5]C[5]N[5])(C[5]N[5]2)(H)2	H(BC[5]N[5]H)	H(BC[5]N[5]H)	112.9100	0.000	1	112.9100	0.000	1	110.1345	15.407	2	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5]-3:N[5]-3:H-1:H-1:	B-4:	B-4:	B(N[5]C[5,6a]C[5])2(H)2	H(BN[5]2H)	H(BN[5]2H)	B(N[5]C[5,6a]C[5])2(H)2	H(BN[5]2H)	H(BN[5]2H)	109.4297	2.938	4	109.4297	8.633	4	111.2030	19.293	129	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5]-3:N[5]-3:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2)2(H)2	H(BN[5]2H)	H(BN[5]2H)	B(N[5]C[5]2)2(H)2	H(BN[5]2H)	H(BN[5]2H)	111.1956	5.159	60	111.1956	26.610	60	111.2030	19.293	129	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5]-3:N[5]-3:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]N[5])2(H)2	H(BN[5]2H)	H(BN[5]2H)	B(N[5]C[5]N[5])2(H)2	H(BN[5]2H)	H(BN[5]2H)	111.3190	3.666	65	111.3190	13.440	65	111.2030	19.293	129	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5a]-3:C[5]-3:H-1:H-1:	B-4:	B-4:	B(N[5a]C[5a]N[5a])(C[5]N[5]2)(H)2	H(BN[5a]C[5]H)	H(BN[5a]C[5]H)	B(N[5a]C[5a]N[5a])(C[5]N[5]2)(H)2	H(BN[5a]C[5]H)	H(BN[5a]C[5]H)	110.9655	3.874	4	110.9655	15.008	4	110.9655	15.008	4	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5a]-3:N[5]-3:H-1:H-1:	B-4:	B-4:	B(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	H(BN[5a]N[5]H)	H(BN[5a]N[5]H)	B(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	H(BN[5a]N[5]H)	H(BN[5a]N[5]H)	111.8047	3.262	3	111.8047	10.643	3	111.8047	10.643	3	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5a]-3:N[5a]-3:H-1:H-1:	B-4:	B-4:	B(N[5a]C[5a]N[5a])2(H)2	H(BN[5a]2H)	H(BN[5a]2H)	B(N[5a]C[5a]N[5a])2(H)2	H(BN[5a]2H)	H(BN[5a]2H)	112.3653	3.331	8	112.3653	11.094	8	112.7383	10.960	9	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	N[5a]-3:N[5a]-3:H-1:H-1:	B-4:	B-4:	B(N[5a]N[5a]2)2(H)2	H(BN[5a]2H)	H(BN[5a]2H)	B(N[5a]N[5a]2)2(H)2	H(BN[5a]2H)	H(BN[5a]2H)	115.7230	0.000	1	115.7230	0.000	1	112.7383	10.960	9	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:3:1:1:	4:	4:	P-3:P-3:H-1:H-1:	B-4:	B-4:	B(PC[6]2)2(H)2	H(BHPP)	H(BHPP)	B(PC[6]2)2(H)2	H(BHPP)	H(BHPP)	109.5160	0.000	1	109.5160	0.000	1	109.5160	0.000	1	111.1691	17.480	160	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[5]-3:B-4:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(BC[5]HH)(H)2	H(BC[5]BH)	H(BC[5]BH)	B(C[5]N[5]2)(BC[5]HH)(H)2	H(BC[5]BH)	H(BC[5]BH)	112.0407	1.719	3	112.0407	2.956	3	112.0407	2.956	3	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[5]-3:C-4:H-1:H-1:	B-4:	B-4:	B(C[5]C[5]N[5])(CCHH)(H)2	H(BC[5]CH)	H(BC[5]CH)	B(C[5]C[5]N[5])(CCHH)(H)2	H(BC[5]CH)	H(BC[5]CH)	100.0860	0.000	1	100.0860	0.000	1	107.6317	17.410	6	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[5]-3:C-4:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(CCCH)(H)2	H(BC[5]CH)	H(BC[5]CH)	B(C[5]N[5]2)(CCCH)(H)2	H(BC[5]CH)	H(BC[5]CH)	109.1358	2.498	4	109.1358	6.242	4	107.6317	17.410	6	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[5]-3:C-4:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(CCHH)(H)2	H(BC[5]CH)	H(BC[5]CH)	B(C[5]N[5]2)(CCHH)(H)2	H(BC[5]CH)	H(BC[5]CH)	109.1610	0.000	1	109.1610	0.000	1	107.6317	17.410	6	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[5]-3:N-4:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(NBCH)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]N[5]2)(NBCH)(H)2	H(BC[5]HN)	H(BC[5]HN)	109.1665	1.160	2	109.1665	1.346	2	109.1665	1.346	2	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[5]-3:S-4:H-1:H-1:	B-4:	B-4:	B(C[5]N[5]2)(SC[5a]OO)(H)2	H(BC[5]HS)	H(BC[5]HS)	B(C[5]N[5]2)(SC[5a]OO)(H)2	H(BC[5]HS)	H(BC[5]HS)	112.5680	0.000	1	112.5680	0.000	1	112.5680	0.000	1	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[6a]-3:N-4:H-1:H-1:	B-4:	B-4:	B(C[6a]C[6a]2)(NC3)(H)2	H(BC[6a]HN)	H(BC[6a]HN)	B(C[6a]C[6a]2)(NC3)(H)2	H(BC[6a]HN)	H(BC[6a]HN)	107.9860	0.000	1	107.9860	0.000	1	107.9860	0.000	1	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	C[6a]-3:P-4:H-1:H-1:	B-4:	B-4:	B(C[6a]C[6a]2)(PC[6a]CC)(H)2	H(BC[6a]HP)	H(BC[6a]HP)	B(C[6a]C[6a]2)(PC[6a]CC)(H)2	H(BC[6a]HP)	H(BC[6a]HP)	113.4580	0.000	1	113.4580	0.000	1	113.4580	0.000	1	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	N[6]-3:C-4:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2)(CCFF)(H)2	H(BN[6]CH)	H(BN[6]CH)	B(N[6]C[6]2)(CCFF)(H)2	H(BN[6]CH)	H(BN[6]CH)	115.1130	0.000	1	115.1130	0.000	1	115.1130	0.000	1	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	N[6]-3:N-4:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2)(NBCC)(H)2	H(BN[6]HN)	H(BN[6]HN)	B(N[6]C[6]2)(NBCC)(H)2	H(BN[6]HN)	H(BN[6]HN)	114.1550	0.000	1	114.1550	0.000	1	112.6310	27.045	4	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	N[6]-3:N-4:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2)(NBCH)(H)2	H(BN[6]HN)	H(BN[6]HN)	B(N[6]C[6]2)(NBCH)(H)2	H(BN[6]HN)	H(BN[6]HN)	116.9100	0.000	1	116.9100	0.000	1	112.6310	27.045	4	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	N[6]-3:N-4:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2)(NBHH)(H)2	H(BN[6]HN)	H(BN[6]HN)	B(N[6]C[6]2)(NBHH)(H)2	H(BN[6]HN)	H(BN[6]HN)	114.4020	0.000	1	114.4020	0.000	1	112.6310	27.045	4	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	N[6]-3:N-4:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2)(NC3)(H)2	H(BN[6]HN)	H(BN[6]HN)	B(N[6]C[6]2)(NC3)(H)2	H(BN[6]HN)	H(BN[6]HN)	105.0570	0.000	1	105.0570	0.000	1	112.6310	27.045	4	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	3:4:1:1:	4:	4:	O[5]-3:N-4:H-1:H-1:	B-4:	B-4:	B(O[5]C[5]2)(NH3)(H)2	H(BO[5]HN)	H(BO[5]HN)	B(O[5]C[5]2)(NH3)(H)2	H(BO[5]HN)	H(BO[5]HN)	108.4900	0.000	1	108.4900	0.000	1	108.4900	0.000	1	110.4192	15.694	20	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	C-4:H-1:H-1:H-1:	B-4:	B-4:	B(CCCP)(H)3	H(BCHH)	H(BCHH)	B(CCCP)(H)3	H(BCHH)	H(BCHH)	109.6140	0.653	6	109.6140	0.426	6	109.8407	0.512	9	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	C-4:H-1:H-1:H-1:	B-4:	B-4:	B(CC[5]HH)(H)3	H(BCHH)	H(BCHH)	B(CC[5]HH)(H)3	H(BCHH)	H(BCHH)	110.2940	0.721	3	110.2940	0.520	3	109.8407	0.512	9	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	Ge-4:H-1:H-1:H-1:	B-4:	B-4:	B(GeCHH)(H)3	H(BGeHH)	H(BGeHH)	B(GeCHH)(H)3	H(BGeHH)	H(BGeHH)	111.3130	2.295	3	111.3130	5.269	3	110.2379	2.768	7	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	Ge-4:H-1:H-1:H-1:	B-4:	B-4:	B(GeC[5]HH)(H)3	H(BGeHH)	H(BGeHH)	B(GeC[5]HH)(H)3	H(BGeHH)	H(BGeHH)	109.4315	0.026	4	109.4315	0.001	4	110.2379	2.768	7	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	Ge[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(Ge[6]N[6,6]N[6]H)(H)3	H(BGe[6]HH)	H(BGe[6]HH)	B(Ge[6]N[6,6]N[6]H)(H)3	H(BGe[6]HH)	H(BGe[6]HH)	114.5803	3.090	3	114.5803	9.550	3	114.5803	9.550	3	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:Cl-1:H-1:H-1:	B-4:	B-4:	B(NC3)(Cl)(H)2	H(BClHN)	H(BClHN)	B(NC3)(Cl)(H)2	H(BClHN)	H(BClHN)	111.3900	0.000	1	111.3900	0.000	1	114.5595	20.091	2	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:Cl-1:H-1:H-1:	B-4:	B-4:	B(NH3)(Cl)(H)2	H(BClHN)	H(BClHN)	B(NH3)(Cl)(H)2	H(BClHN)	H(BClHN)	117.7290	0.000	1	117.7290	0.000	1	114.5595	20.091	2	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NBCC)(H)3	H(BHHN)	H(BHHN)	B(NBCC)(H)3	H(BHHN)	H(BHHN)	111.5332	1.576	9	111.5332	2.483	9	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NBCH)(H)3	H(BHHN)	H(BHHN)	B(NBCH)(H)3	H(BHHN)	H(BHHN)	110.4936	1.910	28	110.4936	3.649	28	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NBHH)(H)3	H(BHHN)	H(BHHN)	B(NBHH)(H)3	H(BHHN)	H(BHHN)	110.2860	1.506	66	110.2860	2.268	66	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NB[6a]HH)(H)3	H(BHHN)	H(BHHN)	B(NB[6a]HH)(H)3	H(BHHN)	H(BHHN)	109.4743	0.028	3	109.4743	0.001	3	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NC3)(H)3	H(BHHN)	H(BHHN)	B(NC3)(H)3	H(BHHN)	H(BHHN)	111.7415	1.562	15	111.7415	2.440	15	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NCCH)(H)3	H(BHHN)	H(BHHN)	B(NCCH)(H)3	H(BHHN)	H(BHHN)	110.8966	2.155	8	110.8966	4.644	8	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NCCO)(H)3	H(BHHN)	H(BHHN)	B(NCCO)(H)3	H(BHHN)	H(BHHN)	112.7310	3.970	6	112.7310	15.758	6	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NCHH)(H)3	H(BHHN)	H(BHHN)	B(NCHH)(H)3	H(BHHN)	H(BHHN)	109.8277	0.712	8	109.8277	0.508	8	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NC[6a]HH)(H)3	H(BHHN)	H(BHHN)	B(NC[6a]HH)(H)3	H(BHHN)	H(BHHN)	111.8507	2.356	3	111.8507	5.551	3	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NH3)(H)3	H(BHHN)	H(BHHN)	B(NH3)(H)3	H(BHHN)	H(BHHN)	109.4667	0.037	3	109.4667	0.001	3	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N-4:H-1:H-1:H-1:	B-4:	B-4:	B(NHHN)(H)3	H(BHHN)	H(BHHN)	B(NHHN)(H)3	H(BHHN)	H(BHHN)	111.0440	1.240	2	111.0440	1.538	2	110.6573	3.378	151	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[3x6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[3x6]C[6,6]3)(H)3	H(BN[3x6]HH)	H(BN[3x6]HH)	B(N[3x6]C[6,6]3)(H)3	H(BN[3x6]HH)	H(BN[3x6]HH)	109.8257	1.301	12	109.8257	1.692	12	109.8257	1.692	12	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[4]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[4]C[4]2C)(H)3	H(BN[4]HH)	H(BN[4]HH)	B(N[4]C[4]2C)(H)3	H(BN[4]HH)	H(BN[4]HH)	111.8007	0.575	3	111.8007	0.330	3	111.8007	0.330	3	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5,5]B[5,5,6]C[5]2)(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	B(N[5,5]B[5,5,6]C[5]2)(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	109.4503	0.046	3	109.4503	0.002	3	110.4768	6.149	12	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5,5]B[5,5]C[5,5]C[5])(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	B(N[5,5]B[5,5]C[5,5]C[5])(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	109.4663	0.079	3	109.4663	0.006	3	110.4768	6.149	12	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5,5]C[4x5]C[5]2)(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	B(N[5,5]C[4x5]C[5]2)(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	113.5470	3.865	3	113.5470	14.938	3	110.4768	6.149	12	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5,5]C[5,5]C[5]2)(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	B(N[5,5]C[5,5]C[5]2)(H)3	H(BN[5,5]HH)	H(BN[5,5]HH)	109.4437	0.143	3	109.4437	0.020	3	110.4768	6.149	12	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5,6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5,6]C[5,6]2C)(H)3	H(BN[5,6]HH)	H(BN[5,6]HH)	B(N[5,6]C[5,6]2C)(H)3	H(BN[5,6]HH)	H(BN[5,6]HH)	109.4647	0.151	3	109.4647	0.023	3	109.4647	0.023	3	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2B)(H)3	H(BN[5]HH)	H(BN[5]HH)	B(N[5]C[5]2B)(H)3	H(BN[5]HH)	H(BN[5]HH)	108.8228	1.599	6	108.8228	2.558	6	109.6220	1.105	37	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	H(BN[5]HH)	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	H(BN[5]HH)	110.0873	1.214	12	110.0873	1.473	12	109.6220	1.105	37	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2Fe)(H)3	H(BN[5]HH)	H(BN[5]HH)	B(N[5]C[5]2Fe)(H)3	H(BN[5]HH)	H(BN[5]HH)	109.4542	0.091	16	109.4542	0.008	16	109.6220	1.105	37	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2Si)(H)3	H(BN[5]HH)	H(BN[5]HH)	B(N[5]C[5]2Si)(H)3	H(BN[5]HH)	H(BN[5]HH)	110.2543	1.140	3	110.2543	1.300	3	109.6220	1.105	37	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[6,6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[6,6]C[6,6]C[6]2)(H)3	H(BN[6,6]HH)	H(BN[6,6]HH)	B(N[6,6]C[6,6]C[6]2)(H)3	H(BN[6,6]HH)	H(BN[6,6]HH)	109.8730	1.737	2	109.8730	3.016	2	109.8730	3.016	2	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2H)(H)3	H(BN[6]HH)	H(BN[6]HH)	B(N[6]C[6]2H)(H)3	H(BN[6]HH)	H(BN[6]HH)	112.3082	1.426	6	112.3082	2.033	6	111.2232	12.686	9	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	N[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(N[6]C[6]2Si)(H)3	H(BN[6]HH)	H(BN[6]HH)	B(N[6]C[6]2Si)(H)3	H(BN[6]HH)	H(BN[6]HH)	109.0533	5.922	3	109.0533	35.066	3	111.2232	12.686	9	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PBCC)(H)3	H(BHHP)	H(BHHP)	B(PBCC)(H)3	H(BHHP)	H(BHHP)	110.5259	1.988	8	110.5259	3.952	8	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PBCH)(H)3	H(BHHP)	H(BHHP)	B(PBCH)(H)3	H(BHHP)	H(BHHP)	112.8960	3.531	3	112.8960	12.470	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PBHH)(H)3	H(BHHP)	H(BHHP)	B(PBHH)(H)3	H(BHHP)	H(BHHP)	107.8905	5.880	4	107.8905	34.570	4	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PB[5x3,5x5,20x6]CC)(H)3	H(BHHP)	H(BHHP)	B(PB[5x3,5x5,20x6]CC)(H)3	H(BHHP)	H(BHHP)	112.2347	1.165	3	112.2347	1.358	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC3)(H)3	H(BHHP)	H(BHHP)	B(PC3)(H)3	H(BHHP)	H(BHHP)	111.1531	2.844	94	111.1531	8.087	94	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PCCH)(H)3	H(BHHP)	H(BHHP)	B(PCCH)(H)3	H(BHHP)	H(BHHP)	112.3770	2.217	3	112.3770	4.917	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PCCN)(H)3	H(BHHP)	H(BHHP)	B(PCCN)(H)3	H(BHHP)	H(BHHP)	111.4951	1.792	39	111.4951	3.212	39	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PCCO)(H)3	H(BHHP)	H(BHHP)	B(PCCO)(H)3	H(BHHP)	H(BHHP)	110.3129	1.863	15	110.3129	3.470	15	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[3x6]HH)(H)3	H(BHHP)	H(BHHP)	B(PC[3x6]HH)(H)3	H(BHHP)	H(BHHP)	112.9860	1.617	3	112.9860	2.616	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5,6,6]C[6a]2)(H)3	H(BHHP)	H(BHHP)	B(PC[5,6,6]C[6a]2)(H)3	H(BHHP)	H(BHHP)	109.4303	0.039	3	109.4303	0.002	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5,6]C[6a]2)(H)3	H(BHHP)	H(BHHP)	B(PC[5,6]C[6a]2)(H)3	H(BHHP)	H(BHHP)	109.4988	0.110	9	109.4988	0.012	9	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5]2C)(H)3	H(BHHP)	H(BHHP)	B(PC[5]2C)(H)3	H(BHHP)	H(BHHP)	109.4655	0.035	2	109.4655	0.001	2	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5]BC)(H)3	H(BHHP)	H(BHHP)	B(PC[5]BC)(H)3	H(BHHP)	H(BHHP)	110.9253	2.070	6	110.9253	4.284	6	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5]BH)(H)3	H(BHHP)	H(BHHP)	B(PC[5]BH)(H)3	H(BHHP)	H(BHHP)	114.4857	1.133	6	114.4857	1.284	6	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5]CC)(H)3	H(BHHP)	H(BHHP)	B(PC[5]CC)(H)3	H(BHHP)	H(BHHP)	109.0513	2.327	3	109.0513	5.417	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5]Mo2)(H)3	H(BHHP)	H(BHHP)	B(PC[5]Mo2)(H)3	H(BHHP)	H(BHHP)	112.0217	2.131	3	112.0217	4.540	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5a]CC)(H)3	H(BHHP)	H(BHHP)	B(PC[5a]CC)(H)3	H(BHHP)	H(BHHP)	110.1164	1.981	14	110.1164	3.923	14	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5a]C[6]2)(H)3	H(BHHP)	H(BHHP)	B(PC[5a]C[6]2)(H)3	H(BHHP)	H(BHHP)	109.4968	0.034	6	109.4968	0.001	6	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[5a]C[6a]2)(H)3	H(BHHP)	H(BHHP)	B(PC[5a]C[6a]2)(H)3	H(BHHP)	H(BHHP)	109.4947	0.037	3	109.4947	0.001	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6,6]C[6]2)(H)3	H(BHHP)	H(BHHP)	B(PC[6,6]C[6]2)(H)3	H(BHHP)	H(BHHP)	111.3013	5.424	3	111.3013	29.417	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6]2C)(H)3	H(BHHP)	H(BHHP)	B(PC[6]2C)(H)3	H(BHHP)	H(BHHP)	111.1170	2.800	32	111.1170	7.838	32	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6]2H)(H)3	H(BHHP)	H(BHHP)	B(PC[6]2H)(H)3	H(BHHP)	H(BHHP)	112.6790	2.225	3	112.6790	4.952	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6]BH)(H)3	H(BHHP)	H(BHHP)	B(PC[6]BH)(H)3	H(BHHP)	H(BHHP)	111.3197	0.550	3	111.3197	0.302	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6]CC)(H)3	H(BHHP)	H(BHHP)	B(PC[6]CC)(H)3	H(BHHP)	H(BHHP)	109.4907	0.040	11	109.4907	0.002	11	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6]HH)(H)3	H(BHHP)	H(BHHP)	B(PC[6]HH)(H)3	H(BHHP)	H(BHHP)	112.9973	6.623	3	112.9973	43.865	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2B)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2B)(H)3	H(BHHP)	H(BHHP)	112.7907	2.025	3	112.7907	4.102	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2C)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2C)(H)3	H(BHHP)	H(BHHP)	111.4599	3.430	117	111.4599	11.764	117	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2C[3])(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2C[3])(H)3	H(BHHP)	H(BHHP)	111.5910	2.079	5	111.5910	4.323	5	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2C[5])(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2C[5])(H)3	H(BHHP)	H(BHHP)	111.8465	3.402	119	111.8465	11.571	119	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2C[6])(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2C[6])(H)3	H(BHHP)	H(BHHP)	111.2784	2.145	11	111.2784	4.599	11	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2Cu)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2Cu)(H)3	H(BHHP)	H(BHHP)	109.4830	0.011	2	109.4830	0.000	2	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2Fe)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2Fe)(H)3	H(BHHP)	H(BHHP)	112.4576	2.318	9	112.4576	5.374	9	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2H)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2H)(H)3	H(BHHP)	H(BHHP)	109.4480	0.045	3	109.4480	0.002	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2N)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2N)(H)3	H(BHHP)	H(BHHP)	109.5967	0.848	24	109.5967	0.718	24	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2N[5a])(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2N[5a])(H)3	H(BHHP)	H(BHHP)	109.4470	0.065	5	109.4470	0.004	5	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2O)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2O)(H)3	H(BHHP)	H(BHHP)	110.7626	4.781	20	110.7626	22.854	20	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2Pt)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2Pt)(H)3	H(BHHP)	H(BHHP)	113.7357	7.864	3	113.7357	61.840	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]2Ru)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]2Ru)(H)3	H(BHHP)	H(BHHP)	113.5307	4.107	3	113.5307	16.870	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]3)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]3)(H)3	H(BHHP)	H(BHHP)	110.7749	2.175	18	110.7749	4.732	18	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]BC)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]BC)(H)3	H(BHHP)	H(BHHP)	111.3620	2.743	12	111.3620	7.523	12	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]CC)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]CC)(H)3	H(BHHP)	H(BHHP)	110.7568	3.476	73	110.7568	12.086	73	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]CH)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]CH)(H)3	H(BHHP)	H(BHHP)	109.4882	0.049	15	109.4882	0.002	15	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]CN)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]CN)(H)3	H(BHHP)	H(BHHP)	110.3483	4.149	8	110.3483	17.217	8	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]CO)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]CO)(H)3	H(BHHP)	H(BHHP)	109.9837	11.962	3	109.9837	143.079	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]C[5]C)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]C[5]C)(H)3	H(BHHP)	H(BHHP)	109.4504	0.038	7	109.4504	0.001	7	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]C[5]N)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]C[5]N)(H)3	H(BHHP)	H(BHHP)	109.4752	0.050	6	109.4752	0.003	6	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]C[6]2)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]C[6]2)(H)3	H(BHHP)	H(BHHP)	109.9088	2.153	17	109.9088	4.635	17	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]C[6]C)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]C[6]C)(H)3	H(BHHP)	H(BHHP)	109.5097	0.027	6	109.5097	0.001	6	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]C[6]O)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]C[6]O)(H)3	H(BHHP)	H(BHHP)	109.4863	0.037	6	109.4863	0.001	6	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]HO)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]HO)(H)3	H(BHHP)	H(BHHP)	114.6040	4.567	3	114.6040	20.859	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]NN)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]NN)(H)3	H(BHHP)	H(BHHP)	109.5555	0.042	2	109.5555	0.002	2	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]NO)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]NO)(H)3	H(BHHP)	H(BHHP)	109.4687	0.054	3	109.4687	0.003	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]PdC)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]PdC)(H)3	H(BHHP)	H(BHHP)	109.4760	0.021	2	109.4760	0.000	2	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]PtH)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]PtH)(H)3	H(BHHP)	H(BHHP)	110.2130	9.600	3	110.2130	92.157	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PClCC)(H)3	H(BHHP)	H(BHHP)	B(PClCC)(H)3	H(BHHP)	H(BHHP)	109.4664	0.040	5	109.4664	0.002	5	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PN3)(H)3	H(BHHP)	H(BHHP)	B(PN3)(H)3	H(BHHP)	H(BHHP)	111.9520	3.951	3	111.9520	15.607	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PO3)(H)3	H(BHHP)	H(BHHP)	B(PO3)(H)3	H(BHHP)	H(BHHP)	113.4547	2.261	6	113.4547	5.111	6	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P-4:H-1:H-1:H-1:	B-4:	B-4:	B(PZnNN)(H)3	H(BHHP)	H(BHHP)	B(PZnNN)(H)3	H(BHHP)	H(BHHP)	108.4277	1.191	3	108.4277	1.419	3	111.0412	9.485	807	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[3x6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[3x6]C[6,6]3)(H)3	H(BP[3x6]HH)	H(BP[3x6]HH)	B(P[3x6]C[6,6]3)(H)3	H(BP[3x6]HH)	H(BP[3x6]HH)	110.8208	3.413	6	110.8208	11.651	6	110.3749	7.730	9	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[3x6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[3x6]N[6,6]3)(H)3	H(BP[3x6]HH)	H(BP[3x6]HH)	B(P[3x6]N[6,6]3)(H)3	H(BP[3x6]HH)	H(BP[3x6]HH)	109.4830	0.067	3	109.4830	0.004	3	110.3749	7.730	9	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[4]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[4]C[4,6a]2C)(H)3	H(BP[4]HH)	H(BP[4]HH)	B(P[4]C[4,6a]2C)(H)3	H(BP[4]HH)	H(BP[4]HH)	109.4700	0.015	4	109.4700	0.000	4	109.4608	0.001	10	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[4]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[4]C[4]2C)(H)3	H(BP[4]HH)	H(BP[4]HH)	B(P[4]C[4]2C)(H)3	H(BP[4]HH)	H(BP[4]HH)	109.4547	0.030	6	109.4547	0.001	6	109.4608	0.001	10	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[5,6a]2C)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[5,6a]2C)(H)3	H(BP[5]HH)	H(BP[5]HH)	116.5387	2.963	3	116.5387	8.781	3	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	H(BP[5]HH)	109.4732	0.040	21	109.4732	0.002	21	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[5,6a]C[5]C)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[5,6a]C[5]C)(H)3	H(BP[5]HH)	H(BP[5]HH)	109.4670	0.052	3	109.4670	0.003	3	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	111.7094	3.586	12	111.7094	12.856	12	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[5,6a]C[6a]O[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[5,6a]C[6a]O[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	109.4638	0.036	6	109.4638	0.001	6	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	H(BP[5]HH)	108.8317	0.880	11	108.8317	0.775	11	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[6a]C[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[6a]C[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	114.1121	4.379	12	114.1121	19.179	12	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[6a]N[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[6a]N[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	109.4480	0.016	3	109.4480	0.000	3	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	109.4862	0.085	9	109.4862	0.007	9	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[6a]O[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[6a]O[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	109.4687	0.050	3	109.4687	0.002	3	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]C[6a]P[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]C[6a]P[5]2)(H)3	H(BP[5]HH)	H(BP[5]HH)	113.1261	1.699	12	113.1261	2.887	12	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]N[5,5]C[6a]N[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]N[5,5]C[6a]N[5])(H)3	H(BP[5]HH)	H(BP[5]HH)	114.0680	3.104	3	114.0680	9.636	3	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]N[5]O[5]C)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]N[5]O[5]C)(H)3	H(BP[5]HH)	H(BP[5]HH)	109.4680	0.045	3	109.4680	0.002	3	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[5]N[5]O[5]O)(H)3	H(BP[5]HH)	H(BP[5]HH)	B(P[5]N[5]O[5]O)(H)3	H(BP[5]HH)	H(BP[5]HH)	111.3003	1.271	3	111.3003	1.615	3	111.0086	8.669	104	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]C[6,6a]2C[6a])(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]C[6,6a]2C[6a])(H)3	H(BP[6]HH)	H(BP[6]HH)	113.0612	1.584	6	113.0612	2.509	6	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]C[6,6a]B[6]H)(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]C[6,6a]B[6]H)(H)3	H(BP[6]HH)	H(BP[6]HH)	109.4578	0.034	6	109.4578	0.001	6	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]C[6,6a]C[6]O[6])(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]C[6,6a]C[6]O[6])(H)3	H(BP[6]HH)	H(BP[6]HH)	109.4846	0.038	7	109.4846	0.001	7	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]C[6,6a]C[6a]B[6])(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]C[6,6a]C[6a]B[6])(H)3	H(BP[6]HH)	H(BP[6]HH)	109.4565	0.006	2	109.4565	0.000	2	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]C[6,6a]C[6a]C[6])(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]C[6,6a]C[6a]C[6])(H)3	H(BP[6]HH)	H(BP[6]HH)	109.4500	0.080	5	109.4500	0.006	5	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]C[6]O[6]O)(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]C[6]O[6]O)(H)3	H(BP[6]HH)	H(BP[6]HH)	109.4660	0.044	6	109.4660	0.002	6	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]C[6a]C[6]2)(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]C[6a]C[6]2)(H)3	H(BP[6]HH)	H(BP[6]HH)	109.4833	0.017	3	109.4833	0.000	3	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	P[6]-4:H-1:H-1:H-1:	B-4:	B-4:	B(P[6]O[6]2O)(H)3	H(BP[6]HH)	H(BP[6]HH)	B(P[6]O[6]2O)(H)3	H(BP[6]HH)	H(BP[6]HH)	113.4847	3.755	6	113.4847	14.100	6	110.5810	5.164	41	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	Si-4:H-1:H-1:H-1:	B-4:	B-4:	B(SiC[5]HH)(H)3	H(BSiHH)	H(BSiHH)	B(SiC[5]HH)(H)3	H(BSiHH)	H(BSiHH)	110.7667	5.742	3	110.7667	32.976	3	110.7667	32.976	3	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	Si[4]-4:H-1:H-1:H-1:	B-4:	B-4:	B(Si[4]N[4]2H)(H)3	H(BSi[4]HH)	H(BSi[4]HH)	B(Si[4]N[4]2H)(H)3	H(BSi[4]HH)	H(BSi[4]HH)	112.9657	2.954	3	112.9657	8.724	3	112.9657	8.724	3	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:1:1:1:	4:	4:	Si[5]-4:H-1:H-1:H-1:	B-4:	B-4:	B(Si[5]C[5x3,6x5,20x6]C[5]N[5])(H)3	H(BSi[5]HH)	H(BSi[5]HH)	B(Si[5]C[5x3,6x5,20x6]C[5]N[5])(H)3	H(BSi[5]HH)	H(BSi[5]HH)	110.1723	1.103	3	110.1723	1.216	3	110.1723	1.216	3	110.8986	8.077	1230	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:2:1:1:	4:	4:	C-4:S-2:H-1:H-1:	B-4:	B-4:	B(CHPP)(SP)(H)2	H(BCHS)	H(BCHS)	B(CHPP)(SP)(H)2	H(BCHS)	H(BCHS)	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	111.4553	7.929	10	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:2:1:1:	4:	4:	N-4:C-2:H-1:H-1:	B-4:	B-4:	B(NCHO)(CN)(H)2	H(BCHN)	H(BCHN)	B(NCHO)(CN)(H)2	H(BCHN)	H(BCHN)	111.2283	3.287	4	111.2283	10.803	4	111.2283	10.803	4	111.4553	7.929	10	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:2:1:1:	4:	4:	N-4:O-2:H-1:H-1:	B-4:	B-4:	B(NC3)(OB)(H)2	H(BHNO)	H(BHNO)	B(NC3)(OB)(H)2	H(BHNO)	H(BHNO)	113.2750	0.000	1	113.2750	0.000	1	111.5455	12.076	4	111.4553	7.929	10	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:2:1:1:	4:	4:	N-4:O-2:H-1:H-1:	B-4:	B-4:	B(NC3)(OC)(H)2	H(BHNO)	H(BHNO)	B(NC3)(OC)(H)2	H(BHNO)	H(BHNO)	115.6030	0.000	1	115.6030	0.000	1	111.5455	12.076	4	111.4553	7.929	10	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:2:1:1:	4:	4:	N-4:O-2:H-1:H-1:	B-4:	B-4:	B(NC3)(OS)(H)2	H(BHNO)	H(BHNO)	B(NC3)(OS)(H)2	H(BHNO)	H(BHNO)	108.5350	0.000	1	108.5350	0.000	1	111.5455	12.076	4	111.4553	7.929	10	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:2:1:1:	4:	4:	N-4:O-2:H-1:H-1:	B-4:	B-4:	B(NH3)(OC)(H)2	H(BHNO)	H(BHNO)	B(NH3)(OC)(H)2	H(BHNO)	H(BHNO)	108.7690	0.000	1	108.7690	0.000	1	111.5455	12.076	4	111.4553	7.929	10	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:2:1:1:	4:	4:	N-4:S-2:H-1:H-1:	B-4:	B-4:	B(NC3)(SC)(H)2	H(BHNS)	H(BHNS)	B(NC3)(SC)(H)2	H(BHNS)	H(BHNS)	112.8110	0.000	1	112.8110	0.000	1	112.8110	0.000	1	111.4553	7.929	10	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	C[5]-4:C[5]-3:H-1:H-1:	B-4:	B-4:	B(C[5]C[5]2H)(C[5]N[5]2)(H)2	H(BC[5]2H)	H(BC[5]2H)	B(C[5]C[5]2H)(C[5]N[5]2)(H)2	H(BC[5]2H)	H(BC[5]2H)	114.1080	0.000	1	114.1080	0.000	1	114.1080	0.000	1	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	C[5]-4:N[6]-3:H-1:H-1:	B-4:	B-4:	B(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	H(BC[5]N[6]H)	H(BC[5]N[6]H)	B(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	H(BC[5]N[6]H)	H(BC[5]N[6]H)	112.1290	0.000	1	112.1290	0.000	1	112.1290	0.000	1	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	C[6]-4:C[5]-3:H-1:H-1:	B-4:	B-4:	B(C[6]C[5,6]C[6]H)(C[5]N[5]2)(H)2	H(BC[5]C[6]H)	H(BC[5]C[6]H)	B(C[6]C[5,6]C[6]H)(C[5]N[5]2)(H)2	H(BC[5]C[6]H)	H(BC[5]C[6]H)	112.3640	0.000	1	112.3640	0.000	1	110.8240	5.089	4	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	C[6]-4:C[5]-3:H-1:H-1:	B-4:	B-4:	B(C[6]C[6]2H)(C[5]N[5]2)(H)2	H(BC[5]C[6]H)	H(BC[5]C[6]H)	B(C[6]C[6]2H)(C[5]N[5]2)(H)2	H(BC[5]C[6]H)	H(BC[5]C[6]H)	110.3107	2.460	3	110.3107	6.053	3	110.8240	5.089	4	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	C[6]-4:N-3:H-1:H-1:	B-4:	B-4:	B(C[6]C[6]2H)(NBN)(H)2	H(BC[6]HN)	H(BC[6]HN)	B(C[6]C[6]2H)(NBN)(H)2	H(BC[6]HN)	H(BC[6]HN)	94.6371	0.000	1	94.6371	0.000	1	94.6371	0.000	1	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	C[6]-4:N[6]-3:H-1:H-1:	B-4:	B-4:	B(C[6]N[6]2H)(N[6]C[6]2)(H)2	H(BC[6]N[6]H)	H(BC[6]N[6]H)	B(C[6]N[6]2H)(N[6]C[6]2)(H)2	H(BC[6]N[6]H)	H(BC[6]N[6]H)	108.0670	0.000	1	108.0670	0.000	1	108.0670	0.000	1	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	C[6]-4:S-3:H-1:H-1:	B-4:	B-4:	B(C[6]N[6]2H)(SCC)(H)2	H(BC[6]HS)	H(BC[6]HS)	B(C[6]N[6]2H)(SCC)(H)2	H(BC[6]HS)	H(BC[6]HS)	111.7370	0.000	1	111.7370	0.000	1	111.7370	0.000	1	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	N-4:C-3:H-1:H-1:	B-4:	B-4:	B(NC[3x6]HH)(COO)(H)2	H(BCHN)	H(BCHN)	B(NC[3x6]HH)(COO)(H)2	H(BCHN)	H(BCHN)	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	N[3x6]-4:C-3:H-1:H-1:	B-4:	B-4:	B(N[3x6]C[6,6]3)(COO)(H)2	H(BN[3x6]CH)	H(BN[3x6]CH)	B(N[3x6]C[6,6]3)(COO)(H)2	H(BN[3x6]CH)	H(BN[3x6]CH)	107.9355	0.189	2	107.9355	0.036	2	107.9355	0.036	2	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	P-4:S-3:H-1:H-1:	B-4:	B-4:	B(PBHH)(SCC)(H)2	H(BHPS)	H(BHPS)	B(PBHH)(SCC)(H)2	H(BHPS)	H(BHPS)	115.0330	0.000	2	115.0330	0.000	2	115.0330	0.000	2	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:3:1:1:	4:	4:	P[5]-4:C[6a]-3:H-1:H-1:	B-4:	B-4:	B(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)2	H(BC[6a]P[5]H)	H(BC[6a]P[5]H)	B(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)2	H(BC[6a]P[5]H)	H(BC[6a]P[5]H)	114.9470	0.000	1	114.9470	0.000	1	114.9470	0.000	1	110.8249	29.439	15	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	As-4:N-4:H-1:H-1:	B-4:	B-4:	B(AsCl2W)(NC3)(H)2	H(BAsHN)	H(BAsHN)	B(AsCl2W)(NC3)(H)2	H(BAsHN)	H(BAsHN)	116.9710	0.700	2	116.9710	0.490	2	116.9710	0.490	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	B[3]-4:P-4:H-1:H-1:	B-4:	B-4:	B(B[3]B[3,3]2Os)(PC[6a]2C)(H)2	H(BB[3]HP)	H(BB[3]HP)	B(B[3]B[3,3]2Os)(PC[6a]2C)(H)2	H(BB[3]HP)	H(BB[3]HP)	108.0720	0.000	1	108.0720	0.000	1	108.0720	0.000	1	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C-4:N-4:H-1:H-1:	B-4:	B-4:	B(CCHH)(NC3)(H)2	H(BCHN)	H(BCHN)	B(CCHH)(NC3)(H)2	H(BCHN)	H(BCHN)	110.2160	0.000	1	110.2160	0.000	1	110.6178	7.876	6	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C-4:N-4:H-1:H-1:	B-4:	B-4:	B(CC[5a]C[6a]H)(NC3)(H)2	H(BCHN)	H(BCHN)	B(CC[5a]C[6a]H)(NC3)(H)2	H(BCHN)	H(BCHN)	115.4150	0.000	1	115.4150	0.000	1	110.6178	7.876	6	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C-4:N-4:H-1:H-1:	B-4:	B-4:	B(CH3)(NH3)(H)2	H(BCHN)	H(BCHN)	B(CH3)(NH3)(H)2	H(BCHN)	H(BCHN)	110.6520	0.000	1	110.6520	0.000	1	110.6178	7.876	6	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C-4:N-4:H-1:H-1:	B-4:	B-4:	B(CHHP)(NCCH)(H)2	H(BCHN)	H(BCHN)	B(CHHP)(NCCH)(H)2	H(BCHN)	H(BCHN)	111.5850	0.000	1	111.5850	0.000	1	110.6178	7.876	6	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C-4:N-4:H-1:H-1:	B-4:	B-4:	B(CSiBH)(NC3)(H)2	H(BCHN)	H(BCHN)	B(CSiBH)(NC3)(H)2	H(BCHN)	H(BCHN)	107.9195	0.841	2	107.9195	0.707	2	110.6178	7.876	6	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C-4:P-4:H-1:H-1:	B-4:	B-4:	B(CC[6a]CH)(PCCH)(H)2	H(BCHP)	H(BCHP)	B(CC[6a]CH)(PCCH)(H)2	H(BCHP)	H(BCHP)	113.5800	0.000	1	113.5800	0.000	1	113.5800	0.000	1	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C[5]-4:N-4:H-1:H-1:	B-4:	B-4:	B(C[5]C[5]2Mn)(NC3)(H)2	H(BC[5]HN)	H(BC[5]HN)	B(C[5]C[5]2Mn)(NC3)(H)2	H(BC[5]HN)	H(BC[5]HN)	108.0560	0.000	1	108.0560	0.000	1	108.0560	0.000	1	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	C[6]-4:N-4:H-1:H-1:	B-4:	B-4:	B(C[6]N[6]2H)(NC3)(H)2	H(BC[6]HN)	H(BC[6]HN)	B(C[6]N[6]2H)(NC3)(H)2	H(BC[6]HN)	H(BC[6]HN)	113.9740	0.000	1	113.9740	0.000	1	113.9740	0.000	1	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:C-4:H-1:H-1:	B-4:	B-4:	B(NCCH)(CH3)(H)2	H(BCHN)	H(BCHN)	B(NCCH)(CH3)(H)2	H(BCHN)	H(BCHN)	110.9260	0.000	1	110.9260	0.000	1	110.4085	0.536	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:C-4:H-1:H-1:	B-4:	B-4:	B(NCHH)(CH3)(H)2	H(BCHN)	H(BCHN)	B(NCHH)(CH3)(H)2	H(BCHN)	H(BCHN)	109.8910	0.000	1	109.8910	0.000	1	110.4085	0.536	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBCC)(NCCH)(H)2	H(BHNN)	H(BHNN)	B(NBCC)(NCCH)(H)2	H(BHNN)	H(BHNN)	116.2790	0.000	1	116.2790	0.000	1	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBCH)(NCHH)(H)2	H(BHNN)	H(BHNN)	B(NBCH)(NCHH)(H)2	H(BHNN)	H(BHNN)	112.1923	3.121	4	112.1923	9.743	4	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBCH)2(H)2	H(BHNN)	H(BHNN)	B(NBCH)2(H)2	H(BHNN)	H(BHNN)	112.8660	0.000	1	112.8660	0.000	1	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBHH)(NC3)(H)2	H(BHNN)	H(BHNN)	B(NBHH)(NC3)(H)2	H(BHNN)	H(BHNN)	113.3775	1.252	2	113.3775	1.568	2	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBHH)(NCCH)(H)2	H(BHNN)	H(BHNN)	B(NBHH)(NCCH)(H)2	H(BHNN)	H(BHNN)	114.7480	0.000	1	114.7480	0.000	1	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBHH)(NCHH)(H)2	H(BHNN)	H(BHNN)	B(NBHH)(NCHH)(H)2	H(BHNN)	H(BHNN)	112.1010	0.671	3	112.1010	0.451	3	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBHH)(NH3)(H)2	H(BHNN)	H(BHNN)	B(NBHH)(NH3)(H)2	H(BHNN)	H(BHNN)	113.5200	1.243	4	113.5200	1.545	4	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NBHH)2(H)2	H(BHNN)	H(BHNN)	B(NBHH)2(H)2	H(BHNN)	H(BHNN)	111.1053	2.221	7	111.1053	4.931	7	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NC3)(NH3)(H)2	H(BHNN)	H(BHNN)	B(NC3)(NH3)(H)2	H(BHNN)	H(BHNN)	107.9490	0.000	1	107.9490	0.000	1	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NC3)2(H)2	H(BHNN)	H(BHNN)	B(NC3)2(H)2	H(BHNN)	H(BHNN)	113.7690	0.000	1	113.7690	0.000	1	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NCHH)2(H)2	H(BHNN)	H(BHNN)	B(NCHH)2(H)2	H(BHNN)	H(BHNN)	115.4535	1.446	2	115.4535	2.091	2	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:N-4:H-1:H-1:	B-4:	B-4:	B(NH3)2(H)2	H(BHNN)	H(BHNN)	B(NH3)2(H)2	H(BHNN)	H(BHNN)	108.1080	0.088	2	108.1080	0.008	2	112.2889	6.597	29	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N-4:P-4:H-1:H-1:	B-4:	B-4:	B(NBCC)(PC3)(H)2	H(BHNP)	H(BHNP)	B(NBCC)(PC3)(H)2	H(BHNP)	H(BHNP)	108.7940	0.000	1	108.7940	0.000	1	108.7940	0.000	1	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N[5]-4:C-4:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2C)(CC[6a]CH)(H)2	H(BN[5]CH)	H(BN[5]CH)	B(N[5]C[5]2C)(CC[6a]CH)(H)2	H(BN[5]CH)	H(BN[5]CH)	107.7605	0.025	2	107.7605	0.001	2	107.7605	0.001	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N[5]-4:N[5]-4:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2Fe)2(H)2	H(BN[5]2H)	H(BN[5]2H)	B(N[5]C[5]2Fe)2(H)2	H(BN[5]2H)	H(BN[5]2H)	119.3750	0.000	1	119.3750	0.000	1	116.6425	14.933	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	N[5]-4:N[5]-4:H-1:H-1:	B-4:	B-4:	B(N[5]C[5]2Mg)(N[5]C[5]2B)(H)2	H(BN[5]2H)	H(BN[5]2H)	B(N[5]C[5]2Mg)(N[5]C[5]2B)(H)2	H(BN[5]2H)	H(BN[5]2H)	113.9100	0.000	1	113.9100	0.000	1	116.6425	14.933	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:C-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]2Mg)(CCCH)(H)2	H(BCHP)	H(BCHP)	B(PC[6a]2Mg)(CCCH)(H)2	H(BCHP)	H(BCHP)	112.2740	0.000	1	112.2740	0.000	1	111.9855	0.166	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:C-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]3)(CCFF)(H)2	H(BCHP)	H(BCHP)	B(PC[6a]3)(CCFF)(H)2	H(BCHP)	H(BCHP)	111.6970	0.000	1	111.6970	0.000	1	111.9855	0.166	2	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PBr2W)(NC3)(H)2	H(BHNP)	H(BHNP)	B(PBr2W)(NC3)(H)2	H(BHNP)	H(BHNP)	107.6670	0.000	1	107.6670	0.000	1	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]2Ag)(NC3)(H)2	H(BHNP)	H(BHNP)	B(PC[6a]2Ag)(NC3)(H)2	H(BHNP)	H(BHNP)	117.4573	6.164	3	117.4573	37.994	3	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]2B)(NCCH)(H)2	H(BHNP)	H(BHNP)	B(PC[6a]2B)(NCCH)(H)2	H(BHNP)	H(BHNP)	113.8220	0.000	1	113.8220	0.000	1	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]3)(NBHH)(H)2	H(BHNP)	H(BHNP)	B(PC[6a]3)(NBHH)(H)2	H(BHNP)	H(BHNP)	109.0105	6.186	2	109.0105	38.273	2	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]3)(NC3)(H)2	H(BHNP)	H(BHNP)	B(PC[6a]3)(NC3)(H)2	H(BHNP)	H(BHNP)	117.5800	0.000	1	117.5800	0.000	1	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]3)(NCCH)(H)2	H(BHNP)	H(BHNP)	B(PC[6a]3)(NCCH)(H)2	H(BHNP)	H(BHNP)	115.9250	0.000	1	115.9250	0.000	1	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]3)(NCHH)(H)2	H(BHNP)	H(BHNP)	B(PC[6a]3)(NCHH)(H)2	H(BHNP)	H(BHNP)	111.9030	0.412	2	111.9030	0.169	2	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:N-4:H-1:H-1:	B-4:	B-4:	B(PCl2W)(NC3)(H)2	H(BHNP)	H(BHNP)	B(PCl2W)(NC3)(H)2	H(BHNP)	H(BHNP)	116.6200	10.439	3	116.6200	108.978	3	114.2181	38.724	14	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PBCC)(PCCH)(H)2	H(BHPP)	H(BHPP)	B(PBCC)(PCCH)(H)2	H(BHPP)	H(BHPP)	111.8230	0.000	1	111.8230	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PCCH)2(H)2	H(BHPP)	H(BHPP)	B(PCCH)2(H)2	H(BHPP)	H(BHPP)	114.5960	0.923	2	114.5960	0.853	2	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[5]BC)(PC3)(H)2	H(BHPP)	H(BHPP)	B(PC[5]BC)(PC3)(H)2	H(BHPP)	H(BHPP)	111.8110	0.000	1	111.8110	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6]2H)2(H)2	H(BHPP)	H(BHPP)	B(PC[6]2H)2(H)2	H(BHPP)	H(BHPP)	113.8310	0.000	1	113.8310	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6]BH)(PC[6]HH)(H)2	H(BHPP)	H(BHPP)	B(PC[6]BH)(PC[6]HH)(H)2	H(BHPP)	H(BHPP)	113.2500	0.000	1	113.2500	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6]HH)2(H)2	H(BHPP)	H(BHPP)	B(PC[6]HH)2(H)2	H(BHPP)	H(BHPP)	112.2750	0.000	1	112.2750	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]2C[5])2(H)2	H(BHPP)	H(BHPP)	B(PC[6a]2C[5])2(H)2	H(BHPP)	H(BHPP)	112.8700	1.891	2	112.8700	3.575	2	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]2H)2(H)2	H(BHPP)	H(BHPP)	B(PC[6a]2H)2(H)2	H(BHPP)	H(BHPP)	109.1570	0.000	1	109.1570	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]2N)2(H)2	H(BHPP)	H(BHPP)	B(PC[6a]2N)2(H)2	H(BHPP)	H(BHPP)	114.0630	0.000	1	114.0630	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]CC)(PC[5]BC)(H)2	H(BHPP)	H(BHPP)	B(PC[6a]CC)(PC[5]BC)(H)2	H(BHPP)	H(BHPP)	114.6040	0.000	1	114.6040	0.000	1	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	4:4:1:1:	4:	4:	P-4:P-4:H-1:H-1:	B-4:	B-4:	B(PC[6a]CC)2(H)2	H(BHPP)	H(BHPP)	B(PC[6a]CC)2(H)2	H(BHPP)	H(BHPP)	108.9750	0.979	4	108.9750	0.958	4	111.9779	5.538	16	112.3850	13.656	80	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	5:1:1:1:	4:	4:	P-5:H-1:H-1:H-1:	B-4:	B-4:	B(PC[6a]C[5]2Fe)(H)3	H(BHHP)	H(BHHP)	B(PC[6a]C[5]2Fe)(H)3	H(BHHP)	H(BHHP)	109.4963	0.091	3	109.4963	0.008	3	109.4963	0.008	3	109.4963	0.008	3	110.8929	11.696	1691	110.8929	11.696	1691
610	951	951	0:SP3_SP-NON_SP-NON	B	H	H	6:3:1:1:	4:	4:	C[5x3,5x5,20x6]-6:C[5]-3:H-1:H-1:	B-4:	B-4:	B(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]N[5]2)(H)2	H(BC[5x3,5x5,20x6]C[5]H)	H(BC[5x3,5x5,20x6]C[5]H)	B(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]N[5]2)(H)2	H(BC[5x3,5x5,20x6]C[5]H)	H(BC[5x3,5x5,20x6]C[5]H)	118.1360	0.000	1	118.1360	0.000	1	118.1360	0.000	1	118.1360	0.000	1	110.8929	11.696	1691	110.8929	11.696	1691
610	951	952	0:SP3_SP-NON_SP3	B	H	S	3:4:1:1:	4:	3:4:1:1:	C[5]-3:S-4:H-1:H-1:	B-4:	C[5a]-3:B-4:O-1:O-1:	B(C[5]N[5]2)(SC[5a]OO)(H)2	H(BC[5]HS)	S(C[5a]N[5a]2)(BC[5]HH)(O)2	B(C[5]N[5]2)(SC[5a]OO)(H)2	H(BC[5]HS)	S(C[5a]N[5a]2)(BC[5]HH)(O)2	103.9090	4.193	2	103.9090	17.582	2	103.9090	17.582	2	103.9090	17.582	2	103.9090	17.582	2	103.9090	17.582	2
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:2:2:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[6a]-3:O[5]-2:O[5]-2:B-4:	B(P[5]C[6a]O[5]2)(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(O[5]C[5,6])2(BH3)	B(P[5]C[6a]O[5]2)(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(O[5]C[5,6])2(BH3){2|C<3>,2|C<4>,4|H<1>}	109.4740	0.026	3	109.4740	0.001	3	109.4740	0.001	3	108.5133	10.403	6	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:2:2:4:	P[5]-4:H-1:H-1:H-1:	B-4:	N[5]-3:O[5]-2:O-2:B-4:	B(P[5]N[5]O[5]O)(H)3	H(BP[5]HH)	P[5](N[5]C[5]C)(O[5]C[5])(OC[5])(BH3)	B(P[5]N[5]O[5]O)(H)3	H(BP[5]HH)	P[5](N[5]C[5]C)(O[5]C[5])(OC[5])(BH3){4|H<1>}	107.5527	4.821	3	107.5527	23.238	3	107.5527	23.238	3	108.5133	10.403	6	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:2:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	N[5]-3:O[5]-2:B-4:C-4:	B(P[5]N[5]O[5]C)(H)3	H(BP[5]HH)	P[5](N[5]C[5,5]H)(O[5]C[5,5])(BH3)(CC3)	B(P[5]N[5]O[5]C)(H)3	H(BP[5]HH)	P[5](N[5]C[5,5]H)(O[5]C[5,5])(BH3)(CC3){1|C<3>,1|C<4>,2|H<1>}	109.4743	0.016	3	109.4743	0.000	3	109.4743	0.000	3	109.4743	0.000	3	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:2:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[6a]-3:O[5]-2:B-4:	B(P[5]C[5,6a]C[6a]O[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(BH3)	B(P[5]C[5,6a]C[6a]O[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(BH3){4|C<3>,5|H<1>}	109.4792	0.034	5	109.4792	0.001	5	109.4792	0.001	5	109.4654	0.002	14	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:2:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[6a]-3:N[5]-3:O[5]-2:B-4:	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(BH3)	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(BH3){1|C<4>,2|C<3>,3|H<1>}	109.5070	0.000	1	109.4577	0.002	9	109.4577	0.002	9	109.4654	0.002	14	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:2:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[6a]-3:N[5]-3:O[5]-2:B-4:	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(BH3)	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(BH3){2|H<1>,3|C<3>}	109.4797	0.043	3	109.4577	0.002	9	109.4577	0.002	9	109.4654	0.002	14	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:2:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[6a]-3:N[5]-3:O[5]-2:B-4:	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(BH3)	B(P[5]C[6a]N[5]O[5])(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(BH3){3|C<3>,4|H<1>}	109.4346	0.041	5	109.4577	0.002	9	109.4577	0.002	9	109.4654	0.002	14	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){1|C<4>,3|H<1>,6|C<3>}	109.4590	0.027	10	109.4644	0.001	20	109.4644	0.001	20	108.9091	4.641	28	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){3|H<1>,7|C<3>}	109.4640	0.028	4	109.4644	0.001	20	109.4644	0.001	20	108.9091	4.641	28	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:B-4:	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3)	B(P[5]C[5,6a]2C[6a])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(BH3){4|H<1>,6|C<3>}	109.4737	0.034	6	109.4644	0.001	20	109.4644	0.001	20	108.9091	4.641	28	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[6a]-3:N[5]-3:N[5]-3:B-4:	B(P[5]C[6a]N[5]2)(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5,6]C)2(BH3)	B(P[5]C[6a]N[5]2)(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(N[5]C[5,6]C)2(BH3){1|P<4>,2|C<3>,2|C<4>,3|H<1>}	109.4930	0.031	5	109.4930	0.001	5	109.4930	0.001	5	108.9091	4.641	28	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	N[5,5]-3:N[5]-3:C[6a]-3:B-4:	B(P[5]N[5,5]C[6a]N[5])(H)3	H(BP[5]HH)	P[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(BH3)	B(P[5]N[5,5]C[6a]N[5])(H)3	H(BP[5]HH)	P[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(BH3){2|C<4>,4|C<3>,7|H<1>}	104.2342	5.091	3	104.2342	25.920	3	104.2342	25.920	3	108.9091	4.641	28	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[5,6a]-3:C-4:B-4:	B(P[5]C[5,6a]2C)(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(BH3)	B(P[5]C[5,6a]2C)(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(BH3){2|H<1>,4|C<3>}	100.8355	5.885	3	100.8355	34.637	3	100.8355	34.637	3	103.8296	37.894	6	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[6a]-3:C[5]-4:B-4:	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(BH3)	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(BH3){4|C<3>,5|H<1>}	106.8237	5.762	3	106.8237	33.204	3	106.8237	33.204	3	103.8296	37.894	6	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:4:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[5]-4:C[6a]-3:B-4:	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(BH3)	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(BH3){3|H<1>,5|C<3>}	106.0087	2.425	6	106.0087	5.881	6	107.1626	6.672	9	107.1626	6.672	9	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:4:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[5]-4:C[6a]-3:B-4:	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(BH3)	B(P[5]C[5,6a]C[6a]C[5])(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(BH3){3|H<1>,6|C<3>}	109.4703	0.033	3	109.4703	0.001	3	107.1626	6.672	9	107.1626	6.672	9	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5,6a]-3:C[5]-4:C-4:B-4:	B(P[5]C[5,6a]C[5]C)(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3)	B(P[5]C[5,6a]C[5]C)(H)3	H(BP[5]HH)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3){1|H<1>,3|C<3>}	109.4800	0.016	2	109.4800	0.000	2	109.4800	0.000	2	104.8717	38.605	14	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[5]-4:C[5]-4:B-4:	B(P[5]C[6a]C[5]2)(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(BH3)	B(P[5]C[6a]C[5]2)(H)3	H(BP[5]HH)	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(BH3){2|C<3>,6|H<1>}	104.1037	6.412	12	104.1037	41.119	12	104.1037	41.119	12	104.8717	38.605	14	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	4:3:3:4:	P[5]-4:H-1:H-1:H-1:	B-4:	P[5]-4:P[5]-3:C[6a]-3:B-4:	B(P[5]C[6a]P[5]2)(H)3	H(BP[5]HH)	P[5](P[5]C[6a]P[5]B)(P[5]C[6a]P[5])(C[6a]C[6a]2)(BH3)	B(P[5]C[6a]P[5]2)(H)3	H(BP[5]HH)	P[5](P[5]C[6a]P[5]B)(P[5]C[6a]P[5])(C[6a]C[6a]2)(BH3){2|H<1>,8|C<3>}	105.4912	1.528	12	105.4912	2.333	12	105.4912	2.333	12	105.4912	2.333	12	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	4:4:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:C-4:	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3)	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3){1|C<4>,1|P<4>,5|H<1>}	110.7313	0.781	3	110.7313	0.610	3	110.6038	0.369	6	110.0398	0.515	12	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	4:4:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:C-4:	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	P[5](C[5]C[5]CH)(C[5]C[5]HH)(BH3)(CC3)	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	P[5](C[5]C[5]CH)(C[5]C[5]HH)(BH3)(CC3){4|H<1>}	110.4763	0.513	3	110.4763	0.263	3	110.6038	0.369	6	110.0398	0.515	12	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:1:1:1:	4:	4:4:4:4:	P[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:C-4:B-4:	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	P[5](C[5]C[6a]C[5]H)2(CC[6a]HH)(BH3)	B(P[5]C[5]2C)(H)3	H(BP[5]HH)	P[5](C[5]C[6a]C[5]H)2(CC[6a]HH)(BH3){4|C<3>,4|H<1>}	109.4758	0.022	6	109.4758	0.000	6	109.4758	0.000	6	110.0398	0.515	12	107.6892	13.326	106	107.6892	13.326	106
610	951	955	0:SP3_SP-NON_SP3	B	H	P[5]	4:3:1:1:	4:	3:4:4:4:	P[5]-4:C[6a]-3:H-1:H-1:	B-4:	C[6a]-3:C[5]-4:C[5]-4:B-4:	B(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)2	H(BC[6a]P[5]H)	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(BC[6a]HH)	B(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(H)2	H(BC[6a]P[5]H)	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(BC[6a]HH){1|S<3>,2|C<4>,2|H<1>,3|C<3>}	105.7835	3.441	2	105.7835	11.844	2	105.7835	11.844	2	105.7835	11.844	2	107.6892	13.326	106	107.6892	13.326	106
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	B-4:	C[6]-3:C-4:B-4:	B(NC[6]C)(H)3	H(BHHN)	N(C[6]N[6]2)(CCCH)(BH3)	B(NC[6]C)(H)3	H(BHHN)	N(C[6]N[6]2)(CCCH)(BH3)	108.9807	1.296	3	108.9807	1.679	3	108.9807	1.679	3	108.9807	1.679	3	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:3:1:1:	4:	4:1:1:	C[5]-3:N-3:H-1:H-1:	B-4:	B-4:O-1:O-1:	B(C[5]N[5]2)(NOO)(H)2	H(BC[5]HN)	N(BC[5]HH)(O)2	B(C[5]N[5]2)(NOO)(H)2	H(BC[5]HN)	N(BC[5]HH)(O)2	107.1480	1.523	2	107.1480	2.320	2	107.1480	2.320	2	107.1480	2.320	2	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:3:1:1:	4:	4:2:1:	C[5]-3:N-3:H-1:H-1:	B-4:	B-4:N-2:H-1:	B(C[5]N[5]2)(NHN)(H)2	H(BC[5]HN)	N(BC[5]HH)(NC[6])(H)	B(C[5]N[5]2)(NHN)(H)2	H(BC[5]HN)	N(BC[5]HH)(NC[6])(H)	106.8185	1.900	2	106.8185	3.610	2	106.8185	3.610	2	104.3995	9.271	4	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:3:1:1:	4:	4:2:1:	C[5]-3:N-3:H-1:H-1:	B-4:	B-4:N-2:O-1:	B(C[5]N[5]2)(NNO)(H)2	H(BC[5]HN)	N(BC[5]HH)(NC[6a])(O)	B(C[5]N[5]2)(NNO)(H)2	H(BC[5]HN)	N(BC[5]HH)(NC[6a])(O)	101.9805	0.893	2	101.9805	0.798	2	101.9805	0.798	2	104.3995	9.271	4	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	B-4:	C[6]-3:B-4:H-1:	B(C[6a]C[6a]2)2(NC[6]H)(H)	H(BC[6a]2N)	N(C[6]C[6]N[6])(BC[6a]2H)(H)	B(C[6a]C[6a]2)2(NC[6]H)(H)	H(BC[6a]2N)	N(C[6]C[6]N[6])(BC[6a]2H)(H)	108.4530	0.000	1	108.4530	0.000	1	108.4530	0.000	1	108.4530	0.000	1	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	B-4:	C[6a]-3:B-4:C-3:	B(C[6a]C[6a]2)2(NC[6a]C)(H)	H(BC[6a]2N)	N(C[6a]C[6a]2)(BC[6a]2H)(CCN)	B(C[6a]C[6a]2)2(NC[6a]C)(H)	H(BC[6a]2N)	N(C[6a]C[6a]2)(BC[6a]2H)(CCN)	108.0460	0.000	1	108.0460	0.000	1	108.0460	0.000	1	108.0460	0.000	1	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:3:3:1:	4:	4:2:1:	C[5]-3:N-3:N-3:H-1:	B-4:	B-4:N-2:H-1:	B(C[5]N[5]2)(NHN)2(H)	H(BC[5]NN)	N(BC[5]HN)(NC[6])(H)	B(C[5]N[5]2)(NHN)2(H)	H(BC[5]NN)	N(BC[5]HN)(NC[6])(H)	107.4745	0.200	2	107.4745	0.040	2	107.4745	0.040	2	107.4745	0.040	2	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	B-4:	B-4:C-3:H-1:	B(C[6a]C[6a]2)2(NCH)(H)	H(BC[6a]2N)	N(BC[6a]2H)(CC[6]H)(H)	B(C[6a]C[6a]2)2(NCH)(H)	H(BC[6a]2N)	N(BC[6a]2H)(CC[6]H)(H)	107.0865	1.316	2	107.0865	1.732	2	107.0865	1.732	2	107.0865	1.732	2	107.5515	8.589	17	107.5515	8.589	17
610	951	956	0:SP3_SP-NON_SP2	B	H	N	4:3:1:1:	4:	4:3:2:	C[6]-4:N-3:H-1:H-1:	B-4:	B-4:B-3:N-2:	B(C[6]C[6]2H)(NBN)(H)2	H(BC[6]HN)	N(BC[6]HH)(BC[6]H)(NW)	B(C[6]C[6]2H)(NBN)(H)2	H(BC[6]HN)	N(BC[6]HH)(BC[6]H)(NW)	111.9595	3.951	2	111.9595	15.607	2	111.9595	15.607	2	111.9595	15.607	2	107.5515	8.589	17	107.5515	8.589	17
610	951	980	0:SP3_SP-NON_SP3	B	H	N[4]	4:1:1:1:	4:	4:4:4:4:	N[4]-4:H-1:H-1:H-1:	B-4:	C[4]-4:C[4]-4:B-4:C-4:	B(N[4]C[4]2C)(H)3	H(BN[4]HH)	N[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(BH3)(CH3)	B(N[4]C[4]2C)(H)3	H(BN[4]HH)	N[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(BH3)(CH3){2|C<3>,2|H<1>}	107.0190	2.071	3	107.0190	4.291	3	107.0190	4.291	3	107.0190	4.291	3	107.0190	4.291	3	107.0190	4.291	3
610	951	983	0:SP3_SP-NON_SP1	B	H	C	2:1:1:1:	4:	4:1:	C-2:H-1:H-1:H-1:	B-4:	B-4:N-1:	B(CN)(H)3	H(BCHH)	C(BH3)(N)	B(CN)(H)3	H(BCHH)	C(BH3)(N)	109.4693	0.018	3	109.4693	0.000	3	109.4693	0.000	3	109.4693	0.000	3	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	2:1:1:1:	4:	4:2:	C-2:H-1:H-1:H-1:	B-4:	B-4:N-2:	B(CN)(H)3	H(BCHH)	C(BH3)(NFe)	B(CN)(H)3	H(BCHH)	C(BH3)(NFe)	109.8051	2.197	30	109.8051	4.827	30	109.7780	4.383	33	109.7780	4.383	33	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	2:1:1:1:	4:	4:2:	C-2:H-1:H-1:H-1:	B-4:	B-4:N-2:	B(CN)(H)3	H(BCHH)	C(BH3)(NNi)	B(CN)(H)3	H(BCHH)	C(BH3)(NNi)	109.5070	0.049	3	109.5070	0.002	3	109.7780	4.383	33	109.7780	4.383	33	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	3:2:1:1:	4:	4:1:	N[5a]-3:C-2:H-1:H-1:	B-4:	B-4:N-1:	B(N[5a]C[5a]N[5a])(CN)(H)2	H(BN[5a]CH)	C(BN[5a]HH)(N)	B(N[5a]C[5a]N[5a])(CN)(H)2	H(BN[5a]CH)	C(BN[5a]HH)(N)	106.8865	1.290	2	106.8865	1.665	2	106.8865	1.665	2	107.7648	2.396	4	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	3:2:1:1:	4:	4:1:	N[6]-3:C-2:H-1:H-1:	B-4:	B-4:N-1:	B(N[6]C[6]2)(CN)(H)2	H(BN[6]CH)	C(BN[6]HH)(N)	B(N[6]C[6]2)(CN)(H)2	H(BN[6]CH)	C(BN[6]HH)(N)	108.6430	1.561	2	108.6430	2.438	2	108.6430	2.438	2	107.7648	2.396	4	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	3:2:2:1:	4:	4:1:	C[5]-3:C-2:C-2:H-1:	B-4:	B-4:N-1:	B(C[5]N[5]2)(CN)2(H)	H(BC[5]CC)	C(BC[5]CH)(N)	B(C[5]N[5]2)(CN)2(H)	H(BC[5]CC)	C(BC[5]CH)(N)	108.4470	0.981	2	108.4470	0.963	2	108.4470	0.963	2	108.4470	0.963	2	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	3:3:2:1:	4:	4:1:	C[6a]-3:C[5]-3:C-2:H-1:	B-4:	B-4:N-1:	B(C[6a]C[6a,6a]C[6,6a])(C[5]N[5]2)(CN)(H)	H(BC[6a]C[5]C)	C(BC[6a]C[5]H)(N)	B(C[6a]C[6a,6a]C[6,6a])(C[5]N[5]2)(CN)(H)	H(BC[6a]C[5]C)	C(BC[6a]C[5]H)(N)	102.8400	0.000	1	102.8400	0.000	1	104.4495	5.181	2	104.4495	5.181	2	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	3:3:2:1:	4:	4:1:	C[6a]-3:C[5]-3:C-2:H-1:	B-4:	B-4:N-1:	B(C[6a]C[6a]2)(C[5]N[5]2)(CN)(H)	H(BC[6a]C[5]C)	C(BC[6a]C[5]H)(N)	B(C[6a]C[6a]2)(C[5]N[5]2)(CN)(H)	H(BC[6a]C[5]C)	C(BC[6a]C[5]H)(N)	106.0590	0.000	1	106.0590	0.000	1	104.4495	5.181	2	104.4495	5.181	2	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	4:2:1:1:	4:	4:1:	N-4:C-2:H-1:H-1:	B-4:	B-4:N-1:	B(NCHO)(CN)(H)2	H(BCHN)	C(BHHN)(N)	B(NCHO)(CN)(H)2	H(BCHN)	C(BHHN)(N)	110.1681	0.712	8	110.1681	0.507	8	110.1681	0.507	8	110.1681	0.507	8	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	4:3:2:1:	4:	4:1:	P-4:C-3:C-2:H-1:	B-4:	B-4:N-1:	B(PC[6]3)(COO)(CN)(H)	H(BCCP)	C(BCHP)(N)	B(PC[6]3)(COO)(CN)(H)	H(BCCP)	C(BCHP)(N)	108.1450	0.000	1	108.1450	0.000	1	108.1450	0.000	1	108.1450	0.000	1	109.3722	4.343	54	109.3722	4.343	54
610	951	983	0:SP3_SP-NON_SP1	B	H	C	4:4:2:1:	4:	4:1:	C-4:N-4:C-2:H-1:	B-4:	B-4:N-1:	B(CC[6a]HH)(NC3)(CN)(H)	H(BCCN)	C(BCHN)(N)	B(CC[6a]HH)(NC3)(CN)(H)	H(BCCN)	C(BCHN)(N)	108.6740	0.000	1	108.6740	0.000	1	108.6740	0.000	1	108.6740	0.000	1	109.3722	4.343	54	109.3722	4.343	54
610	951	992	0:SP3_SP-NON_SP3	B	H	P	3:3:4:1:	4:	3:3:3:4:	C[6a]-3:C[6a]-3:P-4:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6a]-3:B-4:	B(C[6a]C[6a]2)2(PC[6a]3)(H)	H(BC[6a]2P)	P(C[6a]C[6a]2)3(BC[6a]2H)	B(C[6a]C[6a]2)2(PC[6a]3)(H)	H(BC[6a]2P)	P(C[6a]C[6a]2)3(BC[6a]2H)	96.5925	0.000	1	96.5925	0.000	1	96.5925	0.000	1	96.5925	0.000	1	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	3:3:4:1:	4:	3:3:4:1:	C[6a]-3:C[6a]-3:P-4:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:H-1:	B(C[6a]C[6a]2)2(PC[6a]2H)(H)	H(BC[6a]2P)	P(C[6a]C[6a]2)2(BC[6a]2H)(H)	B(C[6a]C[6a]2)2(PC[6a]2H)(H)	H(BC[6a]2P)	P(C[6a]C[6a]2)2(BC[6a]2H)(H)	96.3240	0.000	1	96.3240	0.000	1	96.3240	0.000	1	96.3240	0.000	1	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	3:3:4:1:	4:	3:3:4:4:	C[6a]-3:C[6a]-3:P-4:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-4:	B(C[6a]C[6a]2)2(PC[6a]2C)(H)	H(BC[6a]2P)	P(C[6a]C[6a]2)2(BC[6a]2H)(CZrHH)	B(C[6a]C[6a]2)2(PC[6a]2C)(H)	H(BC[6a]2P)	P(C[6a]C[6a]2)2(BC[6a]2H)(CZrHH)	100.3330	0.000	1	100.3330	0.000	1	100.3330	0.000	1	100.3330	0.000	1	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	3:3:4:1:	4:	4:4:4:1:	C[6a]-3:C[6a]-3:P-4:H-1:	B-4:	B-4:C-4:C-4:H-1:	B(C[6a]C[6a]2)2(PCCH)(H)	H(BC[6a]2P)	P(BC[6a]2H)(CCHH)2(H)	B(C[6a]C[6a]2)2(PCCH)(H)	H(BC[6a]2P)	P(BC[6a]2H)(CCHH)2(H)	98.7762	1.244	2	98.7762	1.547	2	98.7762	1.547	2	98.7762	1.547	2	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	3:4:1:1:	4:	3:4:3:3:	C[6a]-3:P-4:H-1:H-1:	B-4:	C[6a]-3:B-4:C-3:C-3:	B(C[6a]C[6a]2)(PC[6a]CC)(H)2	H(BC[6a]HP)	P(C[6a]C[6a]2)(BC[6a]HH)(CCH)2	B(C[6a]C[6a]2)(PC[6a]CC)(H)2	H(BC[6a]HP)	P(C[6a]C[6a]2)(BC[6a]HH)(CCH)2	102.2640	0.028	2	102.2640	0.001	2	102.2640	0.001	2	102.2640	0.001	2	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	3:4:4:1:	4:	3:3:4:4:	C[6a]-3:P-4:C-4:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-4:	B(C[6a]C[6a]2)(PC[6a]2C)(CCHH)(H)	H(BC[6a]CP)	P(C[6a]C[6a]2)2(BC[6a]CH)(CCCH)	B(C[6a]C[6a]2)(PC[6a]2C)(CCHH)(H)	H(BC[6a]CP)	P(C[6a]C[6a]2)2(BC[6a]CH)(CCCH)	92.4865	0.000	1	92.4865	0.000	1	92.4865	0.000	1	92.4865	0.000	1	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	2:2:2:4:	P-4:H-1:H-1:H-1:	B-4:	O-2:O-2:O-2:B-4:	B(PO3)(H)3	H(BHHP)	P(OC[6a])3(BH3)	B(PO3)(H)3	H(BHHP)	P(OC[6a])3(BH3)	105.2017	1.331	3	105.2017	1.771	3	105.2017	1.771	3	105.2017	1.771	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	2:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	O-2:C-4:B-4:C-4:	B(PCCO)(H)3	H(BHHP)	P(OC[3x6])(CHHO)(BH3)(CC3)	B(PCCO)(H)3	H(BHHP)	P(OC[3x6])(CHHO)(BH3)(CC3)	109.4702	0.049	4	109.4702	0.002	4	109.4702	0.002	4	109.4702	0.002	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:2:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:O-2:B-4:H-1:	B(PC[6a]HO)(H)3	H(BHHP)	P(C[6a]C[6a]2)(OC[6a])(BH3)(H)	B(PC[6a]HO)(H)3	H(BHHP)	P(C[6a]C[6a]2)(OC[6a])(BH3)(H)	103.5317	3.032	3	103.5317	9.192	3	103.5317	9.192	3	103.5317	9.192	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:2:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:N-2:B-4:C-4:	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(NC[5])(BH3)(CC3)	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(NC[5])(BH3)(CC3)	106.2457	0.237	3	106.2457	0.056	3	106.2457	0.056	3	106.2457	0.056	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:2:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:O-2:B-4:	B(PC[6a]2O)(H)3	H(BHHP)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(OC[6])(BH3)	B(PC[6a]2O)(H)3	H(BHHP)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(OC[6])(BH3)	109.4707	0.023	15	109.4707	0.001	15	108.6068	5.013	18	108.6068	5.013	18	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:2:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:O-2:B-4:	B(PC[6a]2O)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(OC[6a])(BH3)	B(PC[6a]2O)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(OC[6a])(BH3)	104.2873	3.004	3	104.2873	9.025	3	108.6068	5.013	18	108.6068	5.013	18	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[5,6]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[5,6]C[6a]2)(H)3	H(BHHP)	P(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)2(BH3)	B(PC[5,6]C[6a]2)(H)3	H(BHHP)	P(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)2(BH3)	109.4420	0.000	1	109.4420	0.000	1	109.4420	0.000	1	108.4086	4.390	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[5a]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[5a]C[6a]2)(H)3	H(BHHP)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(BH3)	B(PC[5a]C[6a]2)(H)3	H(BHHP)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(BH3)	109.4473	0.057	3	109.4473	0.003	3	109.4473	0.003	3	108.4086	4.390	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[6]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]2C[6])(H)3	H(BHHP)	P(C[6]C[6]P[6])(C[6a]C[6a]2)2(BH3)	B(PC[6a]2C[6])(H)3	H(BHHP)	P(C[6]C[6]P[6])(C[6a]C[6a]2)2(BH3)	105.9857	2.774	3	105.9857	7.692	3	105.9857	7.692	3	108.4086	4.390	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-3:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CMgP)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CMgP)(BH3)	109.1590	2.464	3	109.1590	6.069	3	109.1590	6.069	3	108.4086	4.390	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]3)(H)3	H(BHHP)	P(C[6a]C[6a]2)3(BH3)	B(PC[6a]3)(H)3	H(BHHP)	P(C[6a]C[6a]2)3(BH3)	108.1118	2.228	19	108.1118	4.965	19	108.1118	4.965	19	108.4086	4.390	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:N[5a]-3:B-4:	B(PC[6a]2N[5a])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(N[5a]C[5a]2)(BH3)	B(PC[6a]2N[5a])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(N[5a]C[5a]2)(BH3)	109.4932	0.025	6	109.4932	0.001	6	109.4932	0.001	6	108.4086	4.390	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:H-1:	B(PC[6a]2H)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(BH3)(H)	B(PC[6a]2H)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(BH3)(H)	109.4947	0.017	3	109.4947	0.000	3	109.4947	0.000	3	107.2428	10.828	6	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:O-1:	B(PC[6a]2O)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(O)	B(PC[6a]2O)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(O)	104.9910	3.443	3	104.9910	11.857	3	104.9910	11.857	3	107.2428	10.828	6	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:2:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-2:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CC)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CC)	100.6503	0.524	3	100.6503	0.275	3	101.8275	2.011	6	101.8275	2.011	6	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:2:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-2:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CW)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CW)	103.0047	0.771	3	103.0047	0.595	3	101.8275	2.011	6	101.8275	2.011	6	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-3:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CCF)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CCF)	106.6767	2.813	9	106.6767	7.913	9	106.0565	7.987	21	107.7747	7.258	44	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-3:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CHP)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CHP)	107.6398	1.502	6	107.6398	2.257	6	106.0565	7.987	21	107.7747	7.258	44	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-3:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CNN)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CNN)	104.1460	2.941	3	104.1460	8.650	3	106.0565	7.987	21	107.7747	7.258	44	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-3:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CSS)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(CSS)	102.9400	2.151	3	102.9400	4.627	3	106.0565	7.987	21	107.7747	7.258	44	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:N-3:	B(PC[6a]2N)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(NCC)	B(PC[6a]2N)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(NCC)	109.1744	1.922	10	109.1744	3.695	10	109.3435	1.535	23	107.7747	7.258	44	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:N-3:	B(PC[6a]2N)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(NCH)	B(PC[6a]2N)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BH3)(NCH)	109.4735	0.037	13	109.4735	0.001	13	109.3435	1.535	23	107.7747	7.258	44	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:B-4:	B(PC[6a]2B)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BHHN)(BH3)	B(PC[6a]2B)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(BHHN)(BH3)	105.8493	2.505	3	105.8493	6.274	3	105.8493	6.274	3	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(BH3)(CH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(BH3)(CH3)	109.4677	0.044	12	109.4677	0.002	12	109.4677	0.002	12	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CSiHH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CSiHH)(BH3)	106.0837	3.126	3	106.0837	9.774	3	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CBHH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CBHH)(BH3)	106.0667	2.299	3	106.0667	5.286	3	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CCCH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CCCH)(BH3)	109.4644	0.083	17	109.4644	0.007	17	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CCHH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CCHH)(BH3)	108.8106	3.478	8	108.8106	12.098	8	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[5,6]HH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[5,6]HH)(BH3)	107.5327	3.830	3	107.5327	14.667	3	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[5]CH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[5]CH)(BH3)	109.4403	0.010	3	109.4403	0.000	3	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[6a]CH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[6a]CH)(BH3)	108.1086	1.821	5	108.1086	3.315	5	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[6a]HH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[6a]HH)(BH3)	103.0555	5.264	3	103.0555	27.707	3	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[6a]HO)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CC[6a]HO)(BH3)	109.4690	0.022	6	109.4690	0.000	6	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CGe[6]HH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CGe[6]HH)(BH3)	102.9777	2.549	3	102.9777	6.497	3	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CHHP)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CHHP)(BH3)	105.5652	2.716	12	105.5652	7.374	12	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CP[5]HH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CP[5]HH)(BH3)	108.3876	1.817	9	108.3876	3.300	9	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C-4:B-4:	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CSnHH)(BH3)	B(PC[6a]2C)(H)3	H(BHHP)	P(C[6a]C[6a]2)2(CSnHH)(BH3)	106.9323	2.571	3	106.9323	6.608	3	107.6574	8.393	78	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[3]-4:B-4:	B(PC[6a]2C[3])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(C[3]C[3]2H)(BH3)	B(PC[6a]2C[3])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(C[3]C[3]2H)(BH3)	105.6610	2.191	3	105.6610	4.801	3	105.6610	4.801	3	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6]-4:B-4:	B(PC[6a]2C[6])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(C[6]C[6]2C)(BH3)	B(PC[6a]2C[6])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(C[6]C[6]2C)(BH3)	105.8610	1.181	3	105.8610	1.396	3	107.9203	4.176	7	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6]-4:B-4:	B(PC[6a]2C[6])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(C[6]C[6]2H)(BH3)	B(PC[6a]2C[6])(H)3	H(BHHP)	P(C[6a]C[6a]2)2(C[6]C[6]2H)(BH3)	109.4648	0.024	4	109.4648	0.001	4	107.9203	4.176	7	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:N-3:B-4:C-4:	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(NC[5]C)(BH3)(CH3)	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(NC[5]C)(BH3)(CH3)	109.4807	0.023	3	109.4807	0.001	3	109.4807	0.001	3	107.8236	7.258	106	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:3:2:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:B-4:N-3:O-2:	B(PC[6a]NO)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(NCH)(OC)	B(PC[6a]NO)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(NCH)(OC)	109.4733	0.034	3	109.4733	0.001	3	109.4733	0.001	3	109.4733	0.001	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:3:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:B-4:N-3:N-3:	B(PC[6a]NN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(NCC)2	B(PC[6a]NN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(NCC)2	109.4307	0.006	3	109.4307	0.000	3	109.4307	0.000	3	109.4307	0.000	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[5]-4:C[6a]-3:B-4:	B(PC[6a]2C[5])(H)3	H(BHHP)	P(C[6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[6a]C[6a]2)(BH3)	B(PC[6a]2C[5])(H)3	H(BHHP)	P(C[6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[6a]C[6a]2)(BH3)	109.4885	0.043	6	109.4885	0.002	6	109.4885	0.002	6	109.4885	0.002	6	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[5]-3:B-4:B-4:H-1:	B(PC[5]BH)(H)3	H(BHHP)	P(C[5]N[5]2)(BH3)2(H)	B(PC[5]BH)(H)3	H(BHHP)	P(C[5]N[5]2)(BH3)2(H)	103.7601	4.921	6	103.7601	24.212	6	103.7601	24.212	6	107.9928	11.128	25	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:B-4:C-4:O-1:	B(PC[6a]CO)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(O)	B(PC[6a]CO)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(O)	108.6810	1.234	3	108.6810	1.524	3	108.6810	1.524	3	107.9928	11.128	25	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:B-4:H-1:	B(PC[6a]CH)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CCHH)(BH3)(H)	B(PC[6a]CH)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CCHH)(BH3)(H)	109.4643	0.025	3	109.4643	0.001	3	109.4537	0.002	13	107.9928	11.128	25	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:B-4:H-1:	B(PC[6a]CH)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)(BH3)(H)	B(PC[6a]CH)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)(BH3)(H)	109.4512	0.046	5	109.4512	0.002	5	109.4537	0.002	13	107.9928	11.128	25	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:B-4:H-1:	B(PC[6a]CH)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CHHP)(BH3)(H)	B(PC[6a]CH)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CHHP)(BH3)(H)	109.4498	0.055	5	109.4498	0.003	5	109.4537	0.002	13	107.9928	11.128	25	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[5]-4:B-4:H-1:	B(PC[6a]C[5]H)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(BH3)(H)	B(PC[6a]C[5]H)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(BH3)(H)	109.4393	0.018	3	109.4393	0.000	3	109.4393	0.000	3	107.9928	11.128	25	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:2:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6]-4:B-4:O-2:	B(PC[6a]C[6]O)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(OH)	B(PC[6a]C[6]O)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(OH)	109.4603	0.043	3	109.4603	0.002	3	109.4670	0.002	8	109.4670	0.002	8	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:2:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6]-4:B-4:O-2:	B(PC[6a]C[6]O)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(OS)	B(PC[6a]C[6]O)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(OS)	109.4710	0.051	5	109.4710	0.003	5	109.4670	0.002	8	109.4670	0.002	8	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:B-4:C-4:C-3:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CH3)(CCC)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CH3)(CCC)	109.4623	0.013	3	109.4623	0.000	3	109.4623	0.000	3	109.5779	4.000	9	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:B-4:C-4:N-3:	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(NCC)	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(NCC)	109.7987	3.986	3	109.7987	15.892	3	109.6357	6.389	6	109.5779	4.000	9	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:B-4:C-4:N-3:	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(NCH)	B(PC[6a]CN)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(NCH)	109.4727	0.015	3	109.4727	0.000	3	109.6357	6.389	6	109.5779	4.000	9	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-3:B-4:C-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CSi2)(BH3)(CH3)2	B(PC3)(H)3	H(BHHP)	P(CSi2)(BH3)(CH3)2	108.6728	3.655	18	108.6728	13.358	18	108.6728	13.358	18	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-3:C-4:C-4:B-4:	B(PC3)(H)3	H(BHHP)	P(CC[5]H)(CCCH)2(BH3)	B(PC3)(H)3	H(BHHP)	P(CC[5]H)(CCCH)2(BH3)	105.9447	4.152	3	105.9447	17.238	3	105.9447	17.238	3	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5a]-3:B-4:C-4:C-4:	B(PC[5a]CC)(H)3	H(BHHP)	P(C[5a]C[5a]S[5a])(BH3)(CC3)(CH3)	B(PC[5a]CC)(H)3	H(BHHP)	P(C[5a]C[5a]S[5a])(BH3)(CC3)(CH3)	109.4190	0.030	2	109.4190	0.001	2	109.4190	0.001	2	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5a]-3:C-4:B-4:C-4:	B(PC[5a]CC)(H)3	H(BHHP)	P(C[5a]C[5a]S[5a])(CBrHH)(BH3)(CC3)	B(PC[5a]CC)(H)3	H(BHHP)	P(C[5a]C[5a]S[5a])(CBrHH)(BH3)(CC3)	109.4607	0.011	3	109.4607	0.000	3	109.4607	0.000	3	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5a]-3:C-4:C-4:B-4:	B(PC[5a]CC)(H)3	H(BHHP)	P(C[5a]C[5a]N[5a])(CCHH)2(BH3)	B(PC[5a]CC)(H)3	H(BHHP)	P(C[5a]C[5a]N[5a])(CCHH)2(BH3)	108.4069	1.799	9	108.4069	3.237	9	108.4069	3.237	9	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5a]-3:C[6]-4:C[6]-4:B-4:	B(PC[5a]C[6]2)(H)3	H(BHHP)	P(C[5a]C[5a]S[5a])(C[6]C[6]2H)2(BH3)	B(PC[5a]C[6]2)(H)3	H(BHHP)	P(C[5a]C[5a]S[5a])(C[6]C[6]2H)2(BH3)	109.4420	0.035	5	109.4420	0.001	5	109.4420	0.001	5	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:B-4:C-4:C-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(CH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(BH3)(CC3)(CH3)	109.0667	2.787	6	109.0667	7.766	6	109.0667	7.766	6	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:B-4:B-4:	B(PC[6a]BC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CSi2H)(BH3)2	B(PC[6a]BC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CSi2H)(BH3)2	107.4748	4.544	12	107.4748	20.645	12	107.4748	20.645	12	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:B-4:C-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]2Si)(BH3)(CH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]2Si)(BH3)(CH3)	105.3020	6.673	3	105.3020	44.530	3	106.7772	14.058	22	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:B-4:C-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]CH)(BH3)(CH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]CH)(BH3)(CH3)	104.2730	2.968	9	104.2730	8.808	9	106.7772	14.058	22	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:B-4:C-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)(BH3)(CC3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)(BH3)(CC3)	109.4736	0.036	10	109.4736	0.001	10	106.7772	14.058	22	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:C-4:B-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(CCCH)2(BH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a,6a]C[6a])(CCCH)2(BH3)	109.4668	0.033	6	109.4668	0.001	6	108.5220	3.673	47	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:C-4:B-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CCHH)2(BH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CCHH)2(BH3)	108.9678	1.247	20	108.9678	1.554	20	108.5220	3.673	47	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:C-4:B-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(BH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]CH)(CCCH)(BH3)	106.0733	1.447	3	106.0733	2.093	3	108.5220	3.673	47	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:C-4:B-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(BH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(BH3)	108.6101	2.384	13	108.6101	5.682	13	108.5220	3.673	47	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:C-4:B-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)2(BH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CC[6a]HH)2(BH3)	109.4970	0.049	2	109.4970	0.002	2	108.5220	3.673	47	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C-4:C-4:B-4:	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CSiHH)2(BH3)	B(PC[6a]CC)(H)3	H(BHHP)	P(C[6a]C[6a]2)(CSiHH)2(BH3)	105.0770	1.034	3	105.0770	1.070	3	108.5220	3.673	47	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[5]-4:B-4:C-4:	B(PC[6a]C[5]C)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[5]C[5]2H)(BH3)(CH3)	B(PC[6a]C[5]C)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[5]C[5]2H)(BH3)(CH3)	109.5023	0.030	4	109.5023	0.001	4	109.5023	0.001	4	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6]-4:B-4:C-4:	B(PC[6a]C[6]C)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(CH3)	B(PC[6a]C[6]C)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(BH3)(CH3)	109.4337	0.022	3	109.4337	0.000	3	109.4337	0.000	3	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6]-4:C-4:B-4:	B(PC[6a]C[6]C)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(BH3)	B(PC[6a]C[6]C)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(BH3)	109.4327	0.049	3	109.4327	0.002	3	109.4327	0.002	3	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6a]-3:C[6]-4:C[6]-4:B-4:	B(PC[6a]C[6]2)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)2(BH3)	B(PC[6a]C[6]2)(H)3	H(BHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)2(BH3)	108.9873	1.605	16	108.9873	2.577	16	108.9873	2.577	16	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	N-3:B-4:C-4:C-4:	B(PCCN)(H)3	H(BHHP)	P(NC[5]H)(BH3)(CC3)(CH3)	B(PCCN)(H)3	H(BHHP)	P(NC[5]H)(BH3)(CC3)(CH3)	109.4740	0.029	4	109.4740	0.001	4	109.4623	0.001	7	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	3:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	N-3:B-4:C-4:C-4:	B(PCCN)(H)3	H(BHHP)	P(NC[6a]2)(BH3)(CC3)(CH3)	B(PCCN)(H)3	H(BHHP)	P(NC[6a]2)(BH3)(CC3)(CH3)	109.4467	0.012	3	109.4467	0.000	3	109.4623	0.001	7	108.3901	7.439	160	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:2:2:1:	P-4:H-1:H-1:H-1:	B-4:	B-4:O-2:O-2:O-1:	B(PO3)(H)3	H(BHHP)	P(BH3)(OC)2(O)	B(PO3)(H)3	H(BHHP)	P(BH3)(OC)2(O)	105.0257	1.650	3	105.0257	2.723	3	105.0257	2.723	3	105.0257	2.723	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:2:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:O-2:B-4:C-4:	B(PCCO)(H)3	H(BHHP)	P(CC[6a]HH)(OC[3x6])(BH3)(CC3)	B(PCCO)(H)3	H(BHHP)	P(CC[6a]HH)(OC[3x6])(BH3)(CC3)	109.4687	0.033	3	109.4687	0.001	3	109.4687	0.001	3	109.4687	0.001	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:3:3:	P-4:H-1:H-1:H-1:	B-4:	B-4:N-3:N-3:N-3:	B(PN3)(H)3	H(BHHP)	P(BH3)(NCC)3	B(PN3)(H)3	H(BHHP)	P(BH3)(NCC)3	106.8607	3.216	3	106.8607	10.340	3	106.8607	10.340	3	106.8607	10.340	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[3]-4:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]2C[3])(H)3	H(BHHP)	P(C[3]C[6a]C[3]2)(C[6a]C[6a]2)2(BH3)	B(PC[6a]2C[3])(H)3	H(BHHP)	P(C[3]C[6a]C[3]2)(C[6a]C[6a]2)2(BH3)	109.4590	0.006	2	109.4590	0.000	2	109.4590	0.000	2	106.9092	9.486	126	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[5,6,6]-4:C[6a]-3:C[6a]-3:B-4:	B(PC[5,6,6]C[6a]2)(H)3	H(BHHP)	P(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(BH3)	B(PC[5,6,6]C[6a]2)(H)3	H(BHHP)	P(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(BH3)	109.5120	0.025	3	109.5120	0.001	3	109.5120	0.001	3	106.9092	9.486	126	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[5,6]-4:C[6a]-3:C[6a]-3:B-4:	B(PC[5,6]C[6a]2)(H)3	H(BHHP)	P(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)2(BH3)	B(PC[5,6]C[6a]2)(H)3	H(BHHP)	P(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)2(BH3)	109.4394	0.080	5	109.4394	0.006	5	109.4394	0.006	5	106.9092	9.486	126	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:3:4:	P-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]2C[5])(H)3	H(BHHP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BH3)	B(PC[6a]2C[5])(H)3	H(BHHP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BH3)	106.6889	3.113	116	106.6889	9.693	116	106.6889	9.693	116	106.9092	9.486	126	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-3:B-4:N-3:	B(PC[5]2N)(H)3	H(BHHP)	P(C[5]C[5,6a]2H)(C[5]C[5]N[5])(BH3)(NCC)	B(PC[5]2N)(H)3	H(BHHP)	P(C[5]C[5,6a]2H)(C[5]C[5]N[5])(BH3)(NCC)	109.4750	0.000	1	109.4750	0.000	1	109.4750	0.000	1	109.4703	0.001	6	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[6a]-3:B-4:N-3:	B(PC[6a]C[5]N)(H)3	H(BHHP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)(BH3)(NCC)	B(PC[6a]C[5]N)(H)3	H(BHHP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)(BH3)(NCC)	109.4694	0.034	5	109.4694	0.001	5	109.4694	0.001	5	109.4703	0.001	6	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:3:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[6a]-3:B-4:C-4:	B(PC[6a]C[5]C)(H)3	H(BHHP)	P(C[5]C[5]O[5]H)(C[6a]C[6a]2)(BH3)(CH3)	B(PC[6a]C[5]C)(H)3	H(BHHP)	P(C[5]C[5]O[5]H)(C[6a]C[6a]2)(BH3)(CH3)	109.4903	0.021	4	109.4903	0.000	4	109.4903	0.000	4	109.4903	0.000	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:1:1:	P-4:H-1:H-1:H-1:	B-4:	B-4:B-4:H-1:H-1:	B(PBHH)(H)3	H(BHHP)	P(BH3)2(H)2	B(PBHH)(H)3	H(BHHP)	P(BH3)2(H)2	112.0977	1.274	4	112.0977	1.623	4	112.0977	1.623	4	108.2027	14.256	10	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:1:1:	P-4:H-1:H-1:H-1:	B-4:	C[3x6]-4:B-4:H-1:H-1:	B(PC[3x6]HH)(H)3	H(BHHP)	P(C[3x6]C[6,6]3)(BH3)(H)2	B(PC[3x6]HH)(H)3	H(BHHP)	P(C[3x6]C[6,6]3)(BH3)(H)2	105.6607	0.852	3	105.6607	0.727	3	105.6607	0.727	3	108.2027	14.256	10	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:1:1:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:B-4:H-1:H-1:	B(PC[6]HH)(H)3	H(BHHP)	P(C[6]C[6]2H)(BH3)(H)2	B(PC[6]HH)(H)3	H(BHHP)	P(C[6]C[6]2H)(BH3)(H)2	105.5513	3.227	3	105.5513	10.413	3	105.5513	10.413	3	108.2027	14.256	10	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	B-4:B-4:C-4:H-1:	B(PBCH)(H)3	H(BHHP)	P(BC[6a]3)(BH3)(CC3)(H)	B(PBCH)(H)3	H(BHHP)	P(BC[6a]3)(BH3)(CC3)(H)	105.8260	3.527	3	105.8260	12.438	3	105.8260	12.438	3	107.3140	6.361	23	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:H-1:	B(PCCH)(H)3	H(BHHP)	P(BH3)(CC3)2(H)	B(PCCH)(H)3	H(BHHP)	P(BH3)(CC3)2(H)	106.3880	0.992	3	106.3880	0.984	3	106.3880	0.984	3	107.3140	6.361	23	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:O-1:	B(PCCO)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(O)	B(PCCO)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(O)	107.2835	1.159	6	107.2835	1.343	6	107.2835	1.343	6	107.3140	6.361	23	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C-4:B-4:C-4:Cl-1:	B(PClCC)(H)3	H(BHHP)	P(CC[6a]HH)(BH3)(CC3)(Cl)	B(PClCC)(H)3	H(BHHP)	P(CC[6a]HH)(BH3)(CC3)(Cl)	109.4744	0.038	5	109.4744	0.001	5	109.4744	0.001	5	107.3140	6.361	23	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:B-4:B-4:H-1:	B(PC[6]BH)(H)3	H(BHHP)	P(C[6]C[6]2H)(BHHP)(BH3)(H)	B(PC[6]BH)(H)3	H(BHHP)	P(C[6]C[6]2H)(BHHP)(BH3)(H)	107.4823	5.484	3	107.4823	30.076	3	107.4823	30.076	3	107.3140	6.361	23	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:1:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C[6]-4:B-4:H-1:	B(PC[6]2H)(H)3	H(BHHP)	P(C[6]C[6]2H)2(BH3)(H)	B(PC[6]2H)(H)3	H(BHHP)	P(C[6]C[6]2H)2(BH3)(H)	106.0197	2.069	3	106.0197	4.281	3	106.0197	4.281	3	107.3140	6.361	23	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:2:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:N-2:	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(NC)	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(NC)	109.4590	0.006	2	109.4590	0.000	2	109.4590	0.000	2	107.3818	3.170	17	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:2:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:O-2:	B(PCCO)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(OC)	B(PCCO)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(OC)	109.4700	0.026	3	109.4700	0.001	3	109.4700	0.001	3	107.3818	3.170	17	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:2:	P-4:H-1:H-1:H-1:	B-4:	C-4:C-4:B-4:N-2:	B(PCCN)(H)3	H(BHHP)	P(CCCH)2(BH3)(NP)	B(PCCN)(H)3	H(BHHP)	P(CCCH)2(BH3)(NP)	106.5135	1.347	12	106.5135	1.815	12	106.5135	1.815	12	107.3818	3.170	17	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:C-3:	B(PC3)(H)3	H(BHHP)	P(BH3)(CC3)2(CNN)	B(PC3)(H)3	H(BHHP)	P(BH3)(CC3)2(CNN)	105.2790	2.515	6	105.2790	6.323	6	105.8791	6.442	9	106.6676	5.063	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:C-3:	B(PC3)(H)3	H(BHHP)	P(BH3)(CH3)2(CHH)	B(PC3)(H)3	H(BHHP)	P(BH3)(CH3)2(CHH)	107.0793	2.592	3	107.0793	6.719	3	105.8791	6.442	9	106.6676	5.063	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:N-3:	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(NCN)	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)(CH3)(NCN)	109.4868	0.024	5	109.4868	0.001	5	106.8083	3.956	20	106.6676	5.063	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:N-3:	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)2(NBH)	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)2(NBH)	105.9113	1.495	12	105.9113	2.235	12	106.8083	3.956	20	106.6676	5.063	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	B-4:C-4:C-4:N-3:	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)2(NHH)	B(PCCN)(H)3	H(BHHP)	P(BH3)(CC3)2(NHH)	105.9320	1.171	3	105.9320	1.372	3	106.8083	3.956	20	106.6676	5.063	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:3:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C[6]-4:B-4:C-3:	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(BH3)(CNN)	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(BH3)(CNN)	107.3812	2.697	6	107.3812	7.276	6	107.3812	7.276	6	106.6676	5.063	35	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:Br-1:Br-1:H-1:	B-4:	C[6]-4:C[6]-4:B-4:C-4:	B(PC[6]2C)(Br)2(H)	H(BBr2P)	P(C[6]C[6]2H)2(BBr2H)(CCHH)	B(PC[6]2C)(Br)2(H)	H(BBr2P)	P(C[6]C[6]2H)2(BBr2H)(CCHH)	109.7630	0.000	1	109.7630	0.000	1	109.7630	0.000	1	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	B-4:B-4:C-4:C-4:	B(PBCC)(H)3	H(BHHP)	P(BH3)2(CC3)2	B(PBCC)(H)3	H(BHHP)	P(BH3)2(CC3)2	109.4618	0.039	5	109.4618	0.002	5	108.3443	2.892	8	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	B-4:B-4:C-4:C-4:	B(PBCC)(H)3	H(BHHP)	P(BHHP)(BH3)(CC3)2	B(PBCC)(H)3	H(BHHP)	P(BHHP)(BH3)(CC3)2	106.4817	1.339	3	106.4817	1.793	3	108.3443	2.892	8	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:B-4:C-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CCHH)(BH3)(CC3)(CH3)	B(PC3)(H)3	H(BHHP)	P(CCHH)(BH3)(CC3)(CH3)	109.4769	0.030	9	109.4769	0.001	9	107.4926	8.781	29	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:B-4:C-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CSi2H)(BH3)(CH3)2	B(PC3)(H)3	H(BHHP)	P(CSi2H)(BH3)(CH3)2	107.0387	2.689	6	107.0387	7.232	6	107.4926	8.781	29	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:B-4:C-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CSiHH)(BH3)(CC3)(CH3)	B(PC3)(H)3	H(BHHP)	P(CSiHH)(BH3)(CC3)(CH3)	109.4516	0.021	5	109.4516	0.000	5	107.4926	8.781	29	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:B-4:C-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CSiHH)(BH3)(CH3)2	B(PC3)(H)3	H(BHHP)	P(CSiHH)(BH3)(CH3)2	105.5403	1.301	3	105.5403	1.692	3	107.4926	8.781	29	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:B-4:C-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CSiSnH)(BH3)(CH3)2	B(PC3)(H)3	H(BHHP)	P(CSiSnH)(BH3)(CH3)2	104.3137	3.960	6	104.3137	15.678	6	107.4926	8.781	29	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:C-4:B-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CCHH)2(BH3)(CC3)	B(PC3)(H)3	H(BHHP)	P(CCHH)2(BH3)(CC3)	109.4608	0.032	15	109.4608	0.001	15	109.4644	0.001	20	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:C-4:B-4:C-4:	B(PC3)(H)3	H(BHHP)	P(CC[6a]HH)(CCHH)(BH3)(CC3)	B(PC3)(H)3	H(BHHP)	P(CC[6a]HH)(CCHH)(BH3)(CC3)	109.4752	0.029	5	109.4752	0.001	5	109.4644	0.001	20	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:C-4:C-4:B-4:	B(PC3)(H)3	H(BHHP)	P(CCHH)(CHHO)2(BH3)	B(PC3)(H)3	H(BHHP)	P(CCHH)(CHHO)2(BH3)	105.1647	3.257	3	105.1647	10.608	3	106.0912	5.027	17	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:C-4:C-4:B-4:	B(PC3)(H)3	H(BHHP)	P(CC[6a]HH)(CCCH)2(BH3)	B(PC3)(H)3	H(BHHP)	P(CC[6a]HH)(CCCH)2(BH3)	105.5817	1.307	6	105.5817	1.707	6	106.0912	5.027	17	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:C-4:C-4:B-4:	B(PC3)(H)3	H(BHHP)	P(CN[5a]HH)(CCCH)2(BH3)	B(PC3)(H)3	H(BHHP)	P(CN[5a]HH)(CCCH)2(BH3)	105.9420	2.180	6	105.9420	4.750	6	106.0912	5.027	17	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C-4:C-4:C-4:B-4:	B(PC3)(H)3	H(BHHP)	P(CSiCH)(CCHH)2(BH3)	B(PC3)(H)3	H(BHHP)	P(CSiCH)(CCHH)2(BH3)	109.4575	0.016	2	109.4575	0.000	2	106.0912	5.027	17	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5]-4:B-4:B-4:C-4:	B(PC[5]BC)(H)3	H(BHHP)	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	B(PC[5]BC)(H)3	H(BHHP)	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	107.9095	3.230	6	107.9095	10.430	6	107.9095	10.430	6	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5]-4:C-4:C-4:B-4:	B(PC[5]CC)(H)3	H(BHHP)	P(C[5]C[5]2Fe)(CC[6a]HH)2(BH3)	B(PC[5]CC)(H)3	H(BHHP)	P(C[5]C[5]2Fe)(CC[6a]HH)2(BH3)	109.8420	1.479	3	109.8420	2.189	3	109.8420	2.189	3	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:C-4:	B(PC[5]2C)(H)3	H(BHHP)	P(C[5]C[5]2Fe)2(BH3)(CC3)	B(PC[5]2C)(H)3	H(BHHP)	P(C[5]C[5]2Fe)2(BH3)(CC3)	109.4740	0.030	2	109.4740	0.001	2	109.4740	0.001	2	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6,6]-4:C[6]-4:C[6]-4:B-4:	B(PC[6,6]C[6]2)(H)3	H(BHHP)	P(C[6,6]C[3x6]C[6,6]H)(C[6]C[6]2H)2(BH3)	B(PC[6,6]C[6]2)(H)3	H(BHHP)	P(C[6,6]C[3x6]C[6,6]H)(C[6]C[6]2H)2(BH3)	107.5443	0.972	3	107.5443	0.946	3	107.5443	0.946	3	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C-4:B-4:C-4:	B(PC[6]CC)(H)3	H(BHHP)	P(C[6]C[6]2H)(CCHH)(BH3)(CH3)	B(PC[6]CC)(H)3	H(BHHP)	P(C[6]C[6]2H)(CCHH)(BH3)(CH3)	109.4627	0.016	3	109.4627	0.000	3	109.4627	0.000	3	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C-4:C-4:B-4:	B(PC[6]CC)(H)3	H(BHHP)	P(C[6]C[6]2H)(CCHH)2(BH3)	B(PC[6]CC)(H)3	H(BHHP)	P(C[6]C[6]2H)(CCHH)2(BH3)	109.4693	0.031	3	109.4693	0.001	3	109.4479	0.002	9	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C-4:C-4:B-4:	B(PC[6]CC)(H)3	H(BHHP)	P(C[6]C[6]2H)(CC[5]CH)2(BH3)	B(PC[6]CC)(H)3	H(BHHP)	P(C[6]C[6]2H)(CC[5]CH)2(BH3)	109.4372	0.053	6	109.4372	0.003	6	109.4479	0.002	9	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C[6]-4:C-4:B-4:	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(CCHH)(BH3)	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(CCHH)(BH3)	107.6127	3.448	18	107.6127	11.887	18	107.7866	9.124	27	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C[6]-4:C-4:B-4:	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(CC[6a]CH)(BH3)	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(CC[6a]CH)(BH3)	109.4757	0.019	6	109.4757	0.000	6	107.7866	9.124	27	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	4:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	C[6]-4:C[6]-4:C-4:B-4:	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(CHHN)(BH3)	B(PC[6]2C)(H)3	H(BHHP)	P(C[6]C[6]2H)2(CHHN)(BH3)	105.4523	0.751	3	105.4523	0.564	3	107.7866	9.124	27	108.0380	6.300	128	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:1:1:1:	4:	6:4:4:4:	P-4:H-1:H-1:H-1:	B-4:	B[5x3,5x5,20x6]-6:C-4:C-4:B-4:	B(PB[5x3,5x5,20x6]CC)(H)3	H(BHHP)	P(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCCH)2(BH3)	B(PB[5x3,5x5,20x6]CC)(H)3	H(BHHP)	P(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCCH)2(BH3)	106.5250	1.669	3	106.5250	2.784	3	106.5250	2.784	3	106.5250	2.784	3	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:3:1:1:	4:	4:4:1:1:	P-4:S-3:H-1:H-1:	B-4:	B-4:B-4:H-1:H-1:	B(PBHH)(SCC)(H)2	H(BHPS)	P(BC[6a]3)(BHHS)(H)2	B(PBHH)(SCC)(H)2	H(BHPS)	P(BC[6a]3)(BHHS)(H)2	110.5330	2.628	4	110.5330	6.907	4	110.5330	6.907	4	110.5330	6.907	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:3:2:1:	4:	4:4:4:4:	P-4:C-3:C-2:H-1:	B-4:	C[6]-4:C[6]-4:C[6]-4:B-4:	B(PC[6]3)(COO)(CN)(H)	H(BCCP)	P(C[6]C[6]2H)3(BCCH)	B(PC[6]3)(COO)(CN)(H)	H(BCCP)	P(C[6]C[6]2H)3(BCCH)	108.0100	0.000	1	108.0100	0.000	1	108.0100	0.000	1	108.0100	0.000	1	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:3:4:	P-4:C-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]3)(CCFF)(H)2	H(BCHP)	P(C[6a]C[6a]2)3(BCHH)	B(PC[6a]3)(CCFF)(H)2	H(BCHP)	P(C[6a]C[6a]2)3(BCHH)	104.8250	3.833	2	104.8250	14.688	2	104.8250	14.688	2	104.2681	4.115	14	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:3:4:	P-4:N-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]3)(NBHH)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	B(PC[6a]3)(NBHH)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	105.2225	2.399	4	105.2225	5.753	4	104.1753	3.462	12	104.2681	4.115	14	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:3:4:	P-4:N-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]3)(NC3)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	B(PC[6a]3)(NC3)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	103.3560	0.330	2	103.3560	0.109	2	104.1753	3.462	12	104.2681	4.115	14	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:3:4:	P-4:N-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]3)(NCCH)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	B(PC[6a]3)(NCCH)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	103.1045	1.767	2	103.1045	3.123	2	104.1753	3.462	12	104.2681	4.115	14	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:3:4:	P-4:N-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]3)(NCHH)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	B(PC[6a]3)(NCHH)(H)2	H(BHNP)	P(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)2(BHHN)	104.0730	1.782	4	104.0730	3.175	4	104.1753	3.462	12	104.2681	4.115	14	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:4:1:	P-4:P-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:H-1:	B(PC[6a]2H)2(H)2	H(BHPP)	P(C[6a]C[6a]2)2(BHHP)(H)	B(PC[6a]2H)2(H)2	H(BHPP)	P(C[6a]C[6a]2)2(BHHP)(H)	109.1540	1.879	4	109.1540	3.530	4	109.1540	3.530	4	109.1540	3.530	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:4:3:	P-4:P-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:N-3:	B(PC[6a]2N)2(H)2	H(BHPP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	B(PC[6a]2N)2(H)2	H(BHPP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	106.4168	4.891	4	106.4168	23.924	4	106.4168	23.924	4	106.4168	23.924	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:4:4:	B[3]-4:P-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:C-4:	B(B[3]B[3,3]2Os)(PC[6a]2C)(H)2	H(BB[3]HP)	P(C[6a]C[6a]2)2(BB[3]HH)(CH3)	B(B[3]B[3,3]2Os)(PC[6a]2C)(H)2	H(BB[3]HP)	P(C[6a]C[6a]2)2(BB[3]HH)(CH3)	109.5735	0.858	2	109.5735	0.736	2	109.5735	0.736	2	109.5528	3.155	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:3:4:4:	P-4:N-4:H-1:H-1:	B-4:	C[6a]-3:C[6a]-3:B-4:B-4:	B(PC[6a]2B)(NCCH)(H)2	H(BHNP)	P(C[6a]C[6a]2)2(BHHN)(BH3)	B(PC[6a]2B)(NCCH)(H)2	H(BHNP)	P(C[6a]C[6a]2)2(BHHN)(BH3)	109.5320	2.954	2	109.5320	8.728	2	109.5320	8.728	2	109.5528	3.155	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:4:4:4:	P-4:P-4:H-1:H-1:	B-4:	C[6a]-3:B-4:C-4:C-4:	B(PC[6a]CC)(PC[5]BC)(H)2	H(BHPP)	P(C[6a]C[6a]2)(BHHP)(CCHH)2	B(PC[6a]CC)(PC[5]BC)(H)2	H(BHPP)	P(C[6a]C[6a]2)(BHHP)(CCHH)2	104.5825	0.375	2	104.5825	0.141	2	107.7325	4.870	16	107.7325	4.870	16	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	3:4:4:4:	P-4:P-4:H-1:H-1:	B-4:	C[6a]-3:B-4:C-4:C-4:	B(PC[6a]CC)2(H)2	H(BHPP)	P(C[6a]C[6a]2)(BHHP)(CH3)2	B(PC[6a]CC)2(H)2	H(BHPP)	P(C[6a]C[6a]2)(BHHP)(CH3)2	108.1825	1.966	14	108.1825	3.863	14	107.7325	4.870	16	107.7325	4.870	16	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:3:3:4:	P-4:P-4:H-1:H-1:	B-4:	C[5]-4:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]2C[5])2(H)2	H(BHPP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BHHP)	B(PC[6a]2C[5])2(H)2	H(BHPP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BHHP)	107.0998	3.785	8	107.0998	14.329	8	107.0998	14.329	8	107.0998	14.329	8	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:1:1:	P-4:P-4:H-1:H-1:	B-4:	C[6]-4:B-4:H-1:H-1:	B(PC[6]BH)(PC[6]HH)(H)2	H(BHPP)	P(C[6]C[6]2H)(BHHP)(H)2	B(PC[6]BH)(PC[6]HH)(H)2	H(BHPP)	P(C[6]C[6]2H)(BHHP)(H)2	105.7505	1.835	2	105.7505	3.367	2	106.3395	1.614	4	106.3395	1.614	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:1:1:	P-4:P-4:H-1:H-1:	B-4:	C[6]-4:B-4:H-1:H-1:	B(PC[6]HH)2(H)2	H(BHPP)	P(C[6]C[6]2H)(BHHP)(H)2	B(PC[6]HH)2(H)2	H(BHPP)	P(C[6]C[6]2H)(BHHP)(H)2	106.9285	0.298	2	106.9285	0.089	2	106.3395	1.614	4	106.3395	1.614	4	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:1:	C-4:P-4:H-1:H-1:	B-4:	B-4:C-4:C-4:H-1:	B(CC[6a]CH)(PCCH)(H)2	H(BCHP)	P(BCHH)(CH3)2(H)	B(CC[6a]CH)(PCCH)(H)2	H(BCHP)	P(BCHH)(CH3)2(H)	100.6557	2.047	2	100.6557	4.189	2	100.6557	4.189	2	106.3764	12.512	18	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:1:	P-4:P-4:H-1:H-1:	B-4:	B-4:C-4:C-4:H-1:	B(PBCC)(PCCH)(H)2	H(BHPP)	P(BHHP)(CC3)2(H)	B(PBCC)(PCCH)(H)2	H(BHPP)	P(BHHP)(CC3)2(H)	105.9725	0.937	2	105.9725	0.878	2	105.9518	1.368	10	106.3764	12.512	18	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:1:	P-4:P-4:H-1:H-1:	B-4:	B-4:C-4:C-4:H-1:	B(PCCH)2(H)2	H(BHPP)	P(BHHP)(CC3)2(H)	B(PCCH)2(H)2	H(BHPP)	P(BHHP)(CC3)2(H)	105.9466	1.278	8	105.9466	1.633	8	105.9518	1.368	10	106.3764	12.512	18	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:1:	P-4:P-4:H-1:H-1:	B-4:	C[6]-4:B-4:B-4:H-1:	B(PC[6]BH)(PC[6]HH)(H)2	H(BHPP)	P(C[6]C[6]2H)(BHHP)(BH3)(H)	B(PC[6]BH)(PC[6]HH)(H)2	H(BHPP)	P(C[6]C[6]2H)(BHHP)(BH3)(H)	111.6515	4.040	2	111.6515	16.319	2	111.6515	16.319	2	106.3764	12.512	18	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:1:	P-4:P-4:H-1:H-1:	B-4:	C[6]-4:C[6]-4:B-4:H-1:	B(PC[6]2H)2(H)2	H(BHPP)	P(C[6]C[6]2H)2(BHHP)(H)	B(PC[6]2H)2(H)2	H(BHPP)	P(C[6]C[6]2H)2(BHHP)(H)	107.6605	4.098	4	107.6605	16.793	4	107.6605	16.793	4	106.3764	12.512	18	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:4:	N-4:P-4:H-1:H-1:	B-4:	B-4:C-4:C-4:C-4:	B(NBCC)(PC3)(H)2	H(BHNP)	P(BHHN)(CH3)3	B(NBCC)(PC3)(H)2	H(BHNP)	P(BHHN)(CH3)3	105.1200	2.522	2	105.1200	6.358	2	105.1200	6.358	2	107.3224	8.997	10	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:4:	P-4:P-4:H-1:H-1:	B-4:	B-4:B-4:C-4:C-4:	B(PBCC)(PCCH)(H)2	H(BHPP)	P(BHHP)(BH3)(CC3)2	B(PBCC)(PCCH)(H)2	H(BHPP)	P(BHHP)(BH3)(CC3)2	109.3295	1.866	2	109.3295	3.482	2	109.3295	3.482	2	107.3224	8.997	10	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:4:	P-4:P-4:H-1:H-1:	B-4:	B-4:C-4:C-4:C-4:	B(PC[5]BC)(PC3)(H)2	H(BHPP)	P(BHHP)(CCHH)2(CC3)	B(PC[5]BC)(PC3)(H)2	H(BHPP)	P(BHHP)(CCHH)2(CC3)	104.8010	1.273	2	104.8010	1.620	2	104.8010	1.620	2	107.3224	8.997	10	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:4:	P-4:P-4:H-1:H-1:	B-4:	C[5]-4:B-4:B-4:C-4:	B(PC[5]BC)(PC3)(H)2	H(BHPP)	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	B(PC[5]BC)(PC3)(H)2	H(BHPP)	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	108.4850	4.899	2	108.4850	23.999	2	108.6807	10.553	4	107.3224	8.997	10	107.6333	8.650	898	107.6333	8.650	898
610	951	992	0:SP3_SP-NON_SP3	B	H	P	4:4:1:1:	4:	4:4:4:4:	P-4:P-4:H-1:H-1:	B-4:	C[5]-4:B-4:B-4:C-4:	B(PC[6a]CC)(PC[5]BC)(H)2	H(BHPP)	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	B(PC[6a]CC)(PC[5]BC)(H)2	H(BHPP)	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	108.8765	2.740	2	108.8765	7.508	2	108.6807	10.553	4	107.3224	8.997	10	107.6333	8.650	898	107.6333	8.650	898
610	951	996	0:SP3_SP-NON_SP3	B	H	Si[4]	4:1:1:1:	4:	3:3:4:1:	Si[4]-4:H-1:H-1:H-1:	B-4:	N[4]-3:N[4]-3:B-4:H-1:	B(Si[4]N[4]2H)(H)3	H(BSi[4]HH)	Si[4](N[4]C[4]C)2(BH3)(H)	B(Si[4]N[4]2H)(H)3	H(BSi[4]HH)	Si[4](N[4]C[4]C)2(BH3)(H){1|C<3>}	105.5167	6.812	3	105.5167	46.404	3	105.5167	46.404	3	105.5167	46.404	3	107.4937	23.252	6	107.4937	23.252	6
610	951	996	0:SP3_SP-NON_SP3	B	H	Si[4]	4:1:1:1:	4:	4:3:3:4:	Si[4]-4:H-1:H-1:H-1:	B-4:	C[5]-4:N[4]-3:N[4]-3:B-4:	B(Si[4]C[5]N[4]2)(H)3	H(BSi[4]HH)	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(BH3)	B(Si[4]C[5]N[4]2)(H)3	H(BSi[4]HH)	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(BH3){2|C<4>,3|C<3>}	109.4707	0.014	3	109.4707	0.000	3	109.4707	0.000	3	109.4707	0.000	3	107.4937	23.252	6	107.4937	23.252	6
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	B[5,5,6]-4:C[5]-4:C[5]-4:B-4:	B(N[5,5]B[5,5,6]C[5]2)(H)3	H(BN[5,5]HH)	N[5,5](B[5,5,6]N[5,6]O[5]O[6])(C[5]C[5]CH)(C[5]C[5]HH)(BH3)	B(N[5,5]B[5,5,6]C[5]2)(H)3	H(BN[5,5]HH)	N[5,5](B[5,5,6]N[5,6]O[5]O[6])(C[5]C[5]CH)(C[5]C[5]HH)(BH3){1|B<4>,1|C<3>,2|C<4>,3|H<1>}	109.4980	0.027	2	109.4980	0.001	2	109.4980	0.001	2	108.1542	8.219	10	108.1542	8.219	10	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	B[5,5]-4:C[5,5]-4:C[5]-4:B-4:	B(N[5,5]B[5,5]C[5,5]C[5])(H)3	H(BN[5,5]HH)	N[5,5](B[5,5]N[5,5]O[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(BH3)	B(N[5,5]B[5,5]C[5,5]C[5])(H)3	H(BN[5,5]HH)	N[5,5](B[5,5]N[5,5]O[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(BH3){2|C<3>,3|C<4>,5|H<1>}	109.4760	0.057	3	109.4760	0.003	3	109.4760	0.003	3	108.1542	8.219	10	108.1542	8.219	10	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	C[4x5]-4:C[5]-4:C[5]-4:B-4:	B(N[5,5]C[4x5]C[5]2)(H)3	H(BN[5,5]HH)	N[5,5](C[4x5]C[5,5]3)(C[5]C[5]HH)2(BH3)	B(N[5,5]C[4x5]C[5]2)(H)3	H(BN[5,5]HH)	N[5,5](C[4x5]C[5,5]3)(C[5]C[5]HH)2(BH3){4|C<4>,7|H<1>}	105.0463	4.035	3	105.0463	16.283	3	105.0463	16.283	3	108.1542	8.219	10	108.1542	8.219	10	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	B-4:	C[5,5]-4:C[5]-4:C[5]-4:B-4:	B(N[5,5]C[5,5]C[5]2)(H)3	H(BN[5,5]HH)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)2(BH3)	B(N[5,5]C[5,5]C[5]2)(H)3	H(BN[5,5]HH)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)2(BH3){3|O<2>,5|H<1>}	109.4895	0.043	2	109.4895	0.002	2	109.4895	0.002	2	108.1542	8.219	10	108.1542	8.219	10	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	B-4:	C[5,6]-4:C[5,6]-4:B-4:C-4:	B(N[5,6]C[5,6]2C)(H)3	H(BN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(BH3)(CH3)	B(N[5,6]C[5,6]2C)(H)3	H(BN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(BH3)(CH3){1|C<4>,8|H<1>}	109.4773	0.059	3	109.4773	0.003	3	109.4773	0.003	3	109.4773	0.003	3	109.4773	0.003	3	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:B-4:	B(N[5]C[5]2B)(H)3	H(BN[5]HH)	N[5](C[5]C[5]HH)2(BH3)2	B(N[5]C[5]2B)(H)3	H(BN[5]HH)	N[5](C[5]C[5]HH)2(BH3)2{4|H<1>}	110.0943	1.377	6	110.0943	1.896	6	110.0943	1.896	6	109.1254	2.557	19	108.8935	2.390	25	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:C-4:	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(BH3)(CH3)	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(BH3)(CH3){2|C<3>}	106.8143	2.495	3	106.8143	6.226	3	108.3354	4.100	7	109.1254	2.557	19	108.8935	2.390	25	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:C-4:	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	N[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]HH)(BH3)(CH3)	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	N[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]HH)(BH3)(CH3){2|C<3>}	109.4762	0.020	4	109.4762	0.000	4	108.3354	4.100	7	109.1254	2.557	19	108.8935	2.390	25	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:C-4:B-4:	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(BH3)	B(N[5]C[5]2C)(H)3	H(BN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(BH3){4|H<1>}	109.4773	0.071	3	109.4773	0.005	3	109.4773	0.005	3	109.1254	2.557	19	108.8935	2.390	25	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	B-4:	C[5]-4:C[5]-4:Si-4:B-4:	B(N[5]C[5]2Si)(H)3	H(BN[5]HH)	N[5](C[5]C[5]HH)2(SiC3)(BH3)	B(N[5]C[5]2Si)(H)3	H(BN[5]HH)	N[5](C[5]C[5]HH)2(SiC3)(BH3){4|H<1>}	108.6787	0.694	3	108.6787	0.482	3	108.6787	0.482	3	109.1254	2.557	19	108.8935	2.390	25	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:C-4:	B(N[5]C[5]2C)(CC[6a]CH)(H)2	H(BN[5]CH)	N[5](C[5]C[5]HH)2(BCHH)(CH3)	B(N[5]C[5]2C)(CC[6a]CH)(H)2	H(BN[5]CH)	N[5](C[5]C[5]HH)2(BCHH)(CH3){4|H<1>}	108.9125	0.054	4	108.9125	0.003	4	108.9125	0.003	4	108.9125	0.003	4	108.8935	2.390	25	108.7450	3.703	38
610	951	999	0:SP3_SP-NON_SP3	B	H	N[5]	4:4:1:1:	4:	4:4:4:5:	N[5]-4:N[5]-4:H-1:H-1:	B-4:	C[5]-4:C[5]-4:B-4:B-5:	B(N[5]C[5]2Mg)(N[5]C[5]2B)(H)2	H(BN[5]2H)	N[5](C[5]C[5]HH)2(BN[5]HH)(BMgH3)	B(N[5]C[5]2Mg)(N[5]C[5]2B)(H)2	H(BN[5]2H)	N[5](C[5]C[5]HH)2(BN[5]HH)(BMgH3){4|H<1>}	106.6525	0.514	2	106.6525	0.264	2	106.6525	0.264	2	106.6525	0.264	2	108.8935	2.390	25	108.7450	3.703	38
610	956	956	0:SP3_SP2_SP2	B	N	N	3:3:3:1:	4:2:1:	4:2:1:	C[5]-3:N-3:N-3:H-1:	B-4:N-2:H-1:	B-4:N-2:H-1:	B(C[5]N[5]2)(NHN)2(H)	N(BC[5]HN)(NC[6])(H)	N(BC[5]HN)(NC[6])(H)	B(C[5]N[5]2)(NHN)2(H)	N(BC[5]HN)(NC[6])(H)	N(BC[5]HN)(NC[6])(H)	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1
610	956	983	0:SP3_SP1_SP2	B	N	C	3:3:3:2:	4:4:3:	4:2:	C[6a]-3:C[6a]-3:N-3:C-2:	B-4:C-4:C-3:	B-4:C-2:	B(C[6a]C[6a]2)2(NCC)(CC)	N(BC[6a]2C)(CCCH)(CHN)	C(BC[6a]2N)(CC[6a])	B(C[6a]C[6a]2)2(NCC)(CC)	N(BC[6a]2C)(CCCH)(CHN)	C(BC[6a]2N)(CC[6a])	105.7450	0.000	1	105.7450	0.000	1	105.7450	0.000	1	105.7450	0.000	1	105.7450	0.000	1	105.7450	0.000	1
610	983	983	0:SP3_SP1_SP1	B	C	C	2:2:2:2:	4:1:	4:1:	C-2:C-2:C-2:C-2:	B-4:N-1:	B-4:N-1:	B(CN)4	C(BC3)(N)	C(BC3)(N)	B(CN)4	C(BC3)(N)	C(BC3)(N)	109.4748	1.181	45	109.4748	1.395	45	109.4748	1.395	45	109.5125	1.429	46	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	2:2:2:2:	4:1:	4:1:	C-2:C-2:C-2:S-2:	B-4:N-1:	B-4:N-1:	B(CN)3(SC)	C(BCCS)(N)	C(BCCS)(N)	B(CN)3(SC)	C(BCCS)(N)	C(BCCS)(N)	111.2130	0.000	1	111.2130	0.000	1	111.2130	0.000	1	109.5125	1.429	46	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	2:2:2:2:	4:2:	4:1:	C-2:C-2:C-2:C-2:	B-4:N-2:	B-4:N-1:	B(CN)4	C(BC3)(NCu)	C(BC3)(N)	B(CN)4	C(BC3)(NCu)	C(BC3)(N)	109.7067	0.752	3	109.7067	0.565	3	109.7067	0.565	3	109.1576	0.914	5	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	2:2:2:2:	4:2:	4:1:	C-2:C-2:C-2:S-2:	B-4:N-2:	B-4:N-1:	B(CN)3(SC)	C(BCCS)(NSi)	C(BCCS)(N)	B(CN)3(SC)	C(BCCS)(NSi)	C(BCCS)(N)	108.3340	0.513	2	108.3340	0.264	2	108.3340	0.264	2	109.1576	0.914	5	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	2:2:2:2:	4:2:	4:2:	C-2:C-2:C-2:C-2:	B-4:C-2:	B-4:C-2:	B(CC)4	C(BC3)(CH)	C(BC3)(CH)	B(CC)4	C(BC3)(CH)	C(BC3)(CH)	109.4760	1.575	6	109.4760	2.479	6	109.4760	2.479	6	109.4760	2.479	6	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	3:2:2:1:	4:1:	4:1:	C[5]-3:C-2:C-2:H-1:	B-4:N-1:	B-4:N-1:	B(C[5]N[5]2)(CN)2(H)	C(BC[5]CH)(N)	C(BC[5]CH)(N)	B(C[5]N[5]2)(CN)2(H)	C(BC[5]CH)(N)	C(BC[5]CH)(N)	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	107.3503	2.043	4	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	3:2:2:1:	4:1:	4:1:	C[5]-3:C-2:C-2:I-1:	B-4:N-1:	B-4:N-1:	B(C[5]N[5]2)(CN)2(I)	C(BC[5]CI)(N)	C(BC[5]CI)(N)	B(C[5]N[5]2)(CN)2(I)	C(BC[5]CI)(N)	C(BC[5]CI)(N)	106.6673	0.515	3	106.6673	0.266	3	106.6673	0.266	3	107.3503	2.043	4	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	3:2:2:2:	4:1:	4:1:	C[5]-3:C-2:C-2:S-2:	B-4:N-1:	B-4:N-1:	B(C[5]N[5]2)(CN)2(SC)	C(BC[5]CS)(N)	C(BC[5]CS)(N)	B(C[5]N[5]2)(CN)2(SC)	C(BC[5]CS)(N)	C(BC[5]CS)(N)	103.6930	0.000	1	103.6930	0.000	1	103.6930	0.000	1	106.8527	3.828	6	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	3:2:2:2:	4:1:	4:1:	C[6a]-3:C-2:C-2:C-2:	B-4:N-1:	B-4:N-1:	B(C[6a]C[6a]2)(CN)3	C(BC[6a]CC)(N)	C(BC[6a]CC)(N)	B(C[6a]C[6a]2)(CN)3	C(BC[6a]CC)(N)	C(BC[6a]CC)(N)	107.4846	1.338	5	107.4846	1.790	5	107.4846	1.790	5	106.8527	3.828	6	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	3:2:2:2:	4:4:	4:4:	C[6a]-3:C-2:C-2:C-2:	P-4:B-4:	P-4:B-4:	B(C[6a]C[6a]2)(CP)3	C(PC[6a]2Cu)(BC[6a]CC)	C(PC[6a]2Cu)(BC[6a]CC)	B(C[6a]C[6a]2)(CP)3	C(PC[6a]2Cu)(BC[6a]CC)	C(PC[6a]2Cu)(BC[6a]CC)	111.7827	0.540	3	111.7827	0.292	3	111.7827	0.292	3	111.7827	0.292	3	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	3:3:2:2:	4:1:	4:1:	C[5]-3:P-3:C-2:C-2:	B-4:N-1:	B-4:N-1:	B(C[5]N[5]2)(PCC)(CN)2	C(BC[5]CP)(N)	C(BC[5]CP)(N)	B(C[5]N[5]2)(PCC)(CN)2	C(BC[5]CP)(N)	C(BC[5]CP)(N)	106.1790	0.000	1	106.1790	0.000	1	106.1790	0.000	1	106.1790	0.000	1	108.9813	3.656	74	108.9813	3.656	74
610	983	983	0:SP3_SP1_SP1	B	C	C	3:4:2:2:	4:1:	4:1:	C[5]-3:C-4:C-2:C-2:	B-4:N-1:	B-4:N-1:	B(C[5]N[5]2)(CH3)(CN)2	C(BC[5]CC)(N)	C(BC[5]CC)(N)	B(C[5]N[5]2)(CH3)(CN)2	C(BC[5]CC)(N)	C(BC[5]CC)(N)	104.1170	1.715	3	104.1170	2.941	3	104.1170	2.941	3	104.1170	2.941	3	108.9813	3.656	74	108.9813	3.656	74
610	983	992	0:SP3_SP1_SP3	B	C	P	4:3:2:1:	4:1:	4:4:4:4:	P-4:C-3:C-2:H-1:	B-4:N-1:	C[6]-4:C[6]-4:C[6]-4:B-4:	B(PC[6]3)(COO)(CN)(H)	C(BCHP)(N)	P(C[6]C[6]2H)3(BCCH)	B(PC[6]3)(COO)(CN)(H)	C(BCHP)(N)	P(C[6]C[6]2H)3(BCCH)	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:B-4:H-1:	C[6a]-3:C[6a]-3:B-4:H-1:	B(PC[6a]2H)2(H)2	P(C[6a]C[6a]2)2(BHHP)(H)	P(C[6a]C[6a]2)2(BHHP)(H)	B(PC[6a]2H)2(H)2	P(C[6a]C[6a]2)2(BHHP)(H)	P(C[6a]C[6a]2)2(BHHP)(H)	110.9590	0.000	1	110.9590	0.000	1	110.9590	0.000	1	110.9590	0.000	1	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	3:3:4:3:	3:3:4:3:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:B-4:N-3:	C[6a]-3:C[6a]-3:B-4:N-3:	B(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(BHHP)(NHP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	B(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(BHHP)(NHP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	116.9640	0.000	1	116.9640	0.000	1	116.9640	0.000	1	116.9640	0.000	1	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	3:4:4:4:	3:4:4:4:	P-4:P-4:H-1:H-1:	C[6a]-3:B-4:C-4:C-4:	C[6a]-3:B-4:C-4:C-4:	B(PC[6a]CC)2(H)2	P(C[6a]C[6a]2)(BHHP)(CH3)2	P(C[6a]C[6a]2)(BHHP)(CH3)2	B(PC[6a]CC)2(H)2	P(C[6a]C[6a]2)(BHHP)(CH3)2	P(C[6a]C[6a]2)(BHHP)(CH3)2	114.8942	1.003	4	114.8942	1.007	4	114.8942	1.007	4	114.8942	1.007	4	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:3:3:4:	4:3:3:4:	P-4:P-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:B-4:	C[5]-4:C[6a]-3:C[6a]-3:B-4:	B(PC[6a]2C[5])2(H)2	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BHHP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BHHP)	B(PC[6a]2C[5])2(H)2	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BHHP)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(BHHP)	115.2370	3.799	2	115.2370	14.429	2	115.2370	14.429	2	115.2370	14.429	2	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:4:1:1:	4:4:1:1:	P-4:P-4:H-1:H-1:	C[6]-4:B-4:H-1:H-1:	C[6]-4:B-4:H-1:H-1:	B(PC[6]HH)2(H)2	P(C[6]C[6]2H)(BHHP)(H)2	P(C[6]C[6]2H)(BHHP)(H)2	B(PC[6]HH)2(H)2	P(C[6]C[6]2H)(BHHP)(H)2	P(C[6]C[6]2H)(BHHP)(H)2	116.9920	0.000	1	116.9920	0.000	1	116.9920	0.000	1	116.9920	0.000	1	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:4:4:1:	4:4:1:1:	P-4:P-4:H-1:H-1:	C[6]-4:B-4:B-4:H-1:	C[6]-4:B-4:H-1:H-1:	B(PC[6]BH)(PC[6]HH)(H)2	P(C[6]C[6]2H)(BHHP)(BH3)(H)	P(C[6]C[6]2H)(BHHP)(H)2	B(PC[6]BH)(PC[6]HH)(H)2	P(C[6]C[6]2H)(BHHP)(BH3)(H)	P(C[6]C[6]2H)(BHHP)(H)2	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	108.3470	0.000	1	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:4:4:1:	4:4:4:1:	P-4:P-4:H-1:H-1:	B-4:C-4:C-4:H-1:	B-4:C-4:C-4:H-1:	B(PCCH)2(H)2	P(BHHP)(CC3)2(H)	P(BHHP)(CC3)2(H)	B(PCCH)2(H)2	P(BHHP)(CC3)2(H)	P(BHHP)(CC3)2(H)	118.8270	0.082	2	118.8270	0.007	2	118.8270	0.007	2	116.6893	13.712	3	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:4:4:1:	4:4:4:1:	P-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:B-4:H-1:	C[6]-4:C[6]-4:B-4:H-1:	B(PC[6]2H)2(H)2	P(C[6]C[6]2H)2(BHHP)(H)	P(C[6]C[6]2H)2(BHHP)(H)	B(PC[6]2H)2(H)2	P(C[6]C[6]2H)2(BHHP)(H)	P(C[6]C[6]2H)2(BHHP)(H)	112.4140	0.000	1	112.4140	0.000	1	112.4140	0.000	1	116.6893	13.712	3	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:4:4:4:	3:4:4:4:	P-4:P-4:H-1:H-1:	C[5]-4:B-4:B-4:C-4:	C[6a]-3:B-4:C-4:C-4:	B(PC[6a]CC)(PC[5]BC)(H)2	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	P(C[6a]C[6a]2)(BHHP)(CCHH)2	B(PC[6a]CC)(PC[5]BC)(H)2	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	P(C[6a]C[6a]2)(BHHP)(CCHH)2	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	115.3900	0.000	1	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:4:4:4:	4:4:4:1:	P-4:P-4:H-1:H-1:	B-4:B-4:C-4:C-4:	B-4:C-4:C-4:H-1:	B(PBCC)(PCCH)(H)2	P(BHHP)(BH3)(CC3)2	P(BHHP)(CC3)2(H)	B(PBCC)(PCCH)(H)2	P(BHHP)(BH3)(CC3)2	P(BHHP)(CC3)2(H)	114.3620	0.000	1	114.3620	0.000	1	114.3620	0.000	1	114.3620	0.000	1	115.0869	8.871	16	115.0869	8.871	16
610	992	992	0:SP3_SP3_SP3	B	P	P	4:4:1:1:	4:4:4:4:	4:4:4:4:	P-4:P-4:H-1:H-1:	C[5]-4:B-4:B-4:C-4:	B-4:C-4:C-4:C-4:	B(PC[5]BC)(PC3)(H)2	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	P(BHHP)(CCHH)2(CC3)	B(PC[5]BC)(PC3)(H)2	P(C[5]C[5]2Fe)(BHHP)(BH3)(CC3)	P(BHHP)(CCHH)2(CC3)	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	115.0869	8.871	16	115.0869	8.871	16
611	9	9	5:SP2_SP2_SP2	N[4a,5a]	As[4a,5a,5a]	As[4a,5a,5a]	3:3:3:	3:3:3:	3:3:3:	As[4a,5a,5a]-3:As[4a,5a,5a]-3:C[6a]-3:	N[4a,5a]-3:N[4a,5a]-3:C[5a,5a]-3:	N[4a,5a]-3:N[4a,5a]-3:C[5a,5a]-3:	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2)	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H)	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H)	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2){2|H<1>,5|C<3>}	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H){1|H<1>,4|C<3>}	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H){1|H<1>,4|C<3>}	94.5469	0.000	1	94.5469	0.000	1	94.5469	0.000	1	94.5469	0.000	1	94.5469	0.000	1	94.5469	0.000	1
611	9	9	5:SP3_SP2_SP2	N[4a,5a]	As[4a,5a,5a]	As[4a,5a,5a]	3:3:3:	3:3:3:	3:3:3:	As[4a,5a,5a]-3:As[4a,5a,5a]-3:C[6a]-3:	N[4a,5a]-3:N[4a,5a]-3:C[5a,5a]-3:	N[4a,5a]-3:N[4a,5a]-3:C[5a,5a]-3:	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2)	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H)	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H)	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2){2|H<1>,5|C<3>}	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H){1|H<1>,4|C<3>}	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H){1|H<1>,4|C<3>}	92.4628	0.000	1	92.4628	0.000	1	92.4628	0.000	1	92.4628	0.000	1	92.4628	0.000	1	92.4628	0.000	1
611	9	643	0:SP2_SP2_SP2	N[4a,5a]	As[4a,5a,5a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	As[4a,5a,5a]-3:As[4a,5a,5a]-3:C[6a]-3:	N[4a,5a]-3:N[4a,5a]-3:C[5a,5a]-3:	N[4a,5a]-3:C[6a]-3:C[6a]-3:	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2)	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H)	C[6a](N[4a,5a]As[4a,5a,5a]2)(C[6a]C[6a]2)2	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2){2|H<1>,5|C<3>}	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H){1|H<1>,4|C<3>}	C[6a](N[4a,5a]As[4a,5a,5a]2)(C[6a]C[6a]2)2{1|N<3>,2|H<1>,7|C<3>}	130.8165	0.928	2	130.8165	0.862	2	130.8165	0.862	2	130.8165	0.862	2	130.8165	0.862	2	130.8165	0.862	2
611	9	643	0:SP3_SP2_SP2	N[4a,5a]	As[4a,5a,5a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	As[4a,5a,5a]-3:As[4a,5a,5a]-3:C[6a]-3:	N[4a,5a]-3:N[4a,5a]-3:C[5a,5a]-3:	N[4a,5a]-3:C[6a]-3:C[6a]-3:	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2)	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H)	C[6a](N[4a,5a]As[4a,5a,5a]2)(C[6a]C[6a]2)2	N[4a,5a](As[4a,5a,5a]C[5a,5a]N[4a,5a])2(C[6a]C[6a]2){2|H<1>,5|C<3>}	As[4a,5a,5a](N[4a,5a]As[4a,5a,5a]C[6a])2(C[5a,5a]C[5a,5a]H){1|H<1>,4|C<3>}	C[6a](N[4a,5a]As[4a,5a,5a]2)(C[6a]C[6a]2)2{1|N<3>,2|H<1>,7|C<3>}	125.1565	3.146	2	125.1565	9.897	2	125.1565	9.897	2	125.1565	9.897	2	125.1565	9.897	2	125.1565	9.897	2
611	466	769	0:SP3_SP2_SP3	N[4a]	C[6]	C[4a]	3:3:4:	3:4:4:1:	3:3:2:	C[4a]-3:C[4a]-3:C[6]-4:	N[4a]-3:C[6]-4:C[6]-4:H-1:	N[4a]-3:N[4a]-3:N-2:	N[4a](C[4a]N[4a]N)2(C[6]C[6]2H)	C[6](N[4a]C[4a]2)(C[6]C[6]HH)2(H)	C[4a](N[4a]C[4a]C[6])2(NC[6])	N[4a](C[4a]N[4a]N)2(C[6]C[6]2H){3|C<4>,4|H<1>}	C[6](N[4a]C[4a]2)(C[6]C[6]HH)2(H){1|C<4>,1|N<3>,2|N<2>,4|H<1>}	C[4a](N[4a]C[4a]C[6])2(NC[6]){1|N<2>,2|H<1>,4|C<4>}	124.2123	1.582	4	124.2123	2.503	4	124.2123	2.503	4	124.2123	2.503	4	124.2123	2.503	4	124.2123	2.503	4
611	478	611	4:SP2_SP2_SP3	N[4,5a]	C[4,5]	N[4,5a]	4:3:3:	3:4:3:1:	4:3:3:	C[4,5]-4:N[4,5a]-3:C[5a]-3:	C[5,6a]-3:C[4,5]-4:N[4,5a]-3:H-1:	C[4,5]-4:N[4,5a]-3:C[5a]-3:	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O)	C[4,5](C[5,6a]C[5,6a,6a]C[6a])(C[4,5]C[5,6a]N[4,5a]H)(N[4,5a]N[4,5a]C[5a])(H)	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O)	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[4,5](C[5,6a]C[5,6a,6a]C[6a])(C[4,5]C[5,6a]N[4,5a]H)(N[4,5a]N[4,5a]C[5a])(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	91.8753	0.433	2	91.8753	0.188	2	91.8753	0.188	2	91.8753	0.188	2	91.8753	0.188	2	91.8753	0.188	2
611	478	643	0:SP2_SP2_SP3	N[4,6a]	C[4]	C[6a,6a]	3:3:4:	3:2:3:1:	3:3:3:	C[6a,6a]-3:C[4,6a]-3:C[4]-4:	N[4,6a]-3:S[4]-2:C-3:H-1:	C[6a,6a]-3:N[4,6a]-3:C[6a,6a]-3:	N[4,6a](C[6a,6a]C[6a,6a]2)(C[4,6a]C[6a]S[4])(C[4]S[4]CH)	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[4,6a]C[4,6a]C[4])(C[6a,6a]C[6a]2)	N[4,6a](C[6a,6a]C[6a,6a]2)(C[4,6a]C[6a]S[4])(C[4]S[4]CH){5|C<3>}	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H){3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[4,6a]C[4,6a]C[4])(C[6a,6a]C[6a]2){1|O<1>,1|S<2>,3|H<1>,5|C<3>}	137.7450	0.000	1	137.7450	0.000	1	137.7450	0.000	1	137.7450	0.000	1	137.7450	0.000	1	137.7450	0.000	1
611	478	727	0:SP2_SP2_SP3	N[4,5a]	C[4,5]	C[5a]	4:3:3:	3:4:3:1:	3:3:1:	C[4,5]-4:N[4,5a]-3:C[5a]-3:	C[5,6a]-3:C[4,5]-4:N[4,5a]-3:H-1:	N[4,5a]-3:N[5a]-3:O-1:	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O)	C[4,5](C[5,6a]C[5,6a,6a]C[6a])(C[4,5]C[5,6a]N[4,5a]H)(N[4,5a]N[4,5a]C[5a])(H)	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O)	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[4,5](C[5,6a]C[5,6a,6a]C[6a])(C[4,5]C[5,6a]N[4,5a]H)(N[4,5a]N[4,5a]C[5a])(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	122.3335	0.344	2	122.3335	0.119	2	122.3335	0.119	2	122.3335	0.119	2	122.3335	0.119	2	132.6160	317.249	3
611	478	727	0:SP2_SP2_SP3	N[4,5a]	C[4]	C[5a,6a]	3:3:4:	3:4:1:1:	3:3:3:	C[5a,6a]-3:C[4,5a]-3:C[4]-4:	N[4,5a]-3:C[4]-4:H-1:H-1:	C[5a,6a]-3:N[4,5a]-3:C[6a]-3:	N[4,5a](C[5a,6a]C[5a,6a]C[6a])(C[4,5a]C[5a]C[4])(C[4]C[4]HH)	C[4](N[4,5a]C[5a,6a]C[4,5a])(C[4]C[4,5a]HH)(H)2	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[4,5a]C[4,5a]C[4])(C[6a]C[6a]H)	N[4,5a](C[5a,6a]C[5a,6a]C[6a])(C[4,5a]C[5a]C[4])(C[4]C[4]HH){3|C<3>,3|H<1>}	C[4](N[4,5a]C[5a,6a]C[4,5a])(C[4]C[4,5a]HH)(H)2{3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[4,5a]C[4,5a]C[4])(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	153.1810	0.000	1	153.1810	0.000	1	153.1810	0.000	1	153.1810	0.000	1	153.1810	0.000	1	132.6160	317.249	3
611	478	769	4:SP2_SP2_SP3	N[4,5a]	C[4]	C[4,5a]	3:3:4:	3:4:1:1:	3:3:4:	C[5a,6a]-3:C[4,5a]-3:C[4]-4:	N[4,5a]-3:C[4]-4:H-1:H-1:	N[4,5a]-3:C[5a]-3:C[4]-4:	N[4,5a](C[5a,6a]C[5a,6a]C[6a])(C[4,5a]C[5a]C[4])(C[4]C[4]HH)	C[4](N[4,5a]C[5a,6a]C[4,5a])(C[4]C[4,5a]HH)(H)2	C[4,5a](N[4,5a]C[5a,6a]C[4])(C[5a]C[5a,6a]C[6a])(C[4]C[4]HH)	N[4,5a](C[5a,6a]C[5a,6a]C[6a])(C[4,5a]C[5a]C[4])(C[4]C[4]HH){3|C<3>,3|H<1>}	C[4](N[4,5a]C[5a,6a]C[4,5a])(C[4]C[4,5a]HH)(H)2{3|C<3>}	C[4,5a](N[4,5a]C[5a,6a]C[4])(C[5a]C[5a,6a]C[6a])(C[4]C[4]HH){2|H<1>,4|C<3>}	94.8887	0.000	1	94.8887	0.000	1	94.8887	0.000	1	94.8887	0.000	1	94.8887	0.000	1	97.3965	12.578	2
611	478	769	4:SP2_SP2_SP3	N[4,6a]	C[4]	C[4,6a]	3:3:4:	3:2:3:1:	3:3:2:	C[6a,6a]-3:C[4,6a]-3:C[4]-4:	N[4,6a]-3:S[4]-2:C-3:H-1:	N[4,6a]-3:C[6a]-3:S[4]-2:	N[4,6a](C[6a,6a]C[6a,6a]2)(C[4,6a]C[6a]S[4])(C[4]S[4]CH)	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H)	C[4,6a](N[4,6a]C[6a,6a]C[4])(C[6a]C[6a]C)(S[4]C[4])	N[4,6a](C[6a,6a]C[6a,6a]2)(C[4,6a]C[6a]S[4])(C[4]S[4]CH){5|C<3>}	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H){3|C<3>}	C[4,6a](N[4,6a]C[6a,6a]C[4])(C[6a]C[6a]C)(S[4]C[4]){1|H<1>,1|O<1>,3|C<3>}	99.9042	0.000	1	99.9042	0.000	1	99.9042	0.000	1	99.9042	0.000	1	99.9042	0.000	1	97.3965	12.578	2
611	611	727	5:SP2_SP2_SP2	N[4,5a]	N[4,5a]	C[5a]	4:3:3:	4:3:3:	3:3:1:	C[4,5]-4:N[4,5a]-3:C[5a]-3:	C[4,5]-4:N[4,5a]-3:C[5a]-3:	N[4,5a]-3:N[5a]-3:O-1:	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O)	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O)	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O)	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[4,5a](C[4,5]C[5,6a]C[4,5]H)(N[4,5a]C[4,5]C[5a])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	107.3515	0.173	2	107.3515	0.030	2	107.3515	0.030	2	107.3515	0.030	2	107.3515	0.030	2	107.1693	0.115	3
611	611	727	5:SP2_SP2_SP2	N[4a,5a]	N[4a,5a]	C[5a]	3:3:3:	3:3:3:	3:3:1:	N[4a,5a]-3:C[4a]-3:C[5a]-3:	N[4a,5a]-3:C[4a]-3:C[5a]-3:	N[4a,5a]-3:N[5a]-3:O-1:	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O)	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O)	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O)	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>}	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>}	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>}	106.8050	0.000	1	106.8050	0.000	1	106.8050	0.000	1	106.8050	0.000	1	106.8050	0.000	1	107.1693	0.115	3
611	611	769	4:SP2_SP2_SP2	N[4a,5a]	N[4a,5a]	C[4a]	3:3:3:	3:3:3:	3:3:1:	N[4a,5a]-3:C[4a]-3:C[5a]-3:	N[4a,5a]-3:C[4a]-3:C[5a]-3:	N[4a,5a]-3:C[4a]-3:H-1:	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O)	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O)	C[4a](N[4a,5a]N[4a,5a]C[5a])(C[4a]N[4a,5a]H)(H)	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>}	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>}	C[4a](N[4a,5a]N[4a,5a]C[5a])(C[4a]N[4a,5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	87.2777	0.000	1	87.2777	0.000	1	87.2777	0.000	1	87.2777	0.000	1	87.2777	0.000	1	87.2777	0.000	1
611	643	769	0:SP2_SP2_SP2	N[4a]	C[6a]	C[4a]	3:3:3:	3:3:3:	3:2:2:	C[4a]-3:C[4a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N[4a]-3:	N[4a]-3:S[4a]-2:N-2:	N[4a](C[4a]S[4a]C)(C[4a]S[4a]N)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N[4a]C[4a]2)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(NC[6a])	N[4a](C[4a]S[4a]C)(C[4a]S[4a]N)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(N[4a]C[4a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(NC[6a]){3|C<3>}	129.8333	0.756	3	129.8333	0.571	3	129.8333	0.571	3	129.8333	0.571	3	130.4968	1.140	6	130.4968	1.140	6
611	643	769	0:SP2_SP2_SP2	N[4a]	C[6a]	C[4a]	3:3:3:	3:3:3:	3:2:3:	C[4a]-3:C[4a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N[4a]-3:	N[4a]-3:S[4a]-2:C-3:	N[4a](C[4a]S[4a]C)(C[4a]S[4a]N)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N[4a]C[4a]2)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN)	N[4a](C[4a]S[4a]C)(C[4a]S[4a]N)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(N[4a]C[4a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN){1|N<2>,2|C<3>}	131.1603	0.979	3	131.1603	0.958	3	131.1603	0.958	3	131.1603	0.958	3	130.4968	1.140	6	130.4968	1.140	6
611	643	769	6:SP2_SP2_SP2	N[4,6a]	C[6a,6a]	C[4,6a]	3:3:4:	3:3:3:	3:3:2:	C[6a,6a]-3:C[4,6a]-3:C[4]-4:	C[6a,6a]-3:N[4,6a]-3:C[6a,6a]-3:	N[4,6a]-3:C[6a]-3:S[4]-2:	N[4,6a](C[6a,6a]C[6a,6a]2)(C[4,6a]C[6a]S[4])(C[4]S[4]CH)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[4,6a]C[4,6a]C[4])(C[6a,6a]C[6a]2)	C[4,6a](N[4,6a]C[6a,6a]C[4])(C[6a]C[6a]C)(S[4]C[4])	N[4,6a](C[6a,6a]C[6a,6a]2)(C[4,6a]C[6a]S[4])(C[4]S[4]CH){5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(N[4,6a]C[4,6a]C[4])(C[6a,6a]C[6a]2){1|O<1>,1|S<2>,3|H<1>,5|C<3>}	C[4,6a](N[4,6a]C[6a,6a]C[4])(C[6a]C[6a]C)(S[4]C[4]){1|H<1>,1|O<1>,3|C<3>}	122.3300	0.000	1	122.3300	0.000	1	122.3300	0.000	1	122.3300	0.000	1	122.3300	0.000	1	122.3300	0.000	1
611	727	769	0:SP2_SP2_SP2	N[4a,5a]	C[5a]	C[4a]	3:3:3:	3:3:1:	3:3:1:	N[4a,5a]-3:C[4a]-3:C[5a]-3:	N[4a,5a]-3:N[5a]-3:O-1:	N[4a,5a]-3:C[4a]-3:H-1:	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O)	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O)	C[4a](N[4a,5a]N[4a,5a]C[5a])(C[4a]N[4a,5a]H)(H)	N[4a,5a](N[4a,5a]C[4a]C[5a])(C[4a]C[4a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>}	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>}	C[4a](N[4a,5a]N[4a,5a]C[5a])(C[4a]N[4a,5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	119.7910	0.000	1	119.7910	0.000	1	119.7910	0.000	1	119.7910	0.000	1	119.7910	0.000	1	119.7910	0.000	1
611	727	769	5:SP2_SP2_SP2	N[4,5a]	C[5a,6a]	C[4,5a]	3:3:4:	3:3:3:	3:3:4:	C[5a,6a]-3:C[4,5a]-3:C[4]-4:	C[5a,6a]-3:N[4,5a]-3:C[6a]-3:	N[4,5a]-3:C[5a]-3:C[4]-4:	N[4,5a](C[5a,6a]C[5a,6a]C[6a])(C[4,5a]C[5a]C[4])(C[4]C[4]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[4,5a]C[4,5a]C[4])(C[6a]C[6a]H)	C[4,5a](N[4,5a]C[5a,6a]C[4])(C[5a]C[5a,6a]C[6a])(C[4]C[4]HH)	N[4,5a](C[5a,6a]C[5a,6a]C[6a])(C[4,5a]C[5a]C[4])(C[4]C[4]HH){3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[4,5a]C[4,5a]C[4])(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>}	C[4,5a](N[4,5a]C[5a,6a]C[4])(C[5a]C[5a,6a]C[6a])(C[4]C[4]HH){2|H<1>,4|C<3>}	110.6000	0.000	1	110.6000	0.000	1	110.6000	0.000	1	110.6000	0.000	1	110.6000	0.000	1	110.6000	0.000	1
611	769	769	4:SP2_SP2_SP2	N[4a]	C[4a]	C[4a]	3:3:3:	3:2:3:	3:2:2:	C[4a]-3:C[4a]-3:C[6a]-3:	N[4a]-3:S[4a]-2:C-3:	N[4a]-3:S[4a]-2:N-2:	N[4a](C[4a]S[4a]C)(C[4a]S[4a]N)(C[6a]C[6a]2)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN)	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(NC[6a])	N[4a](C[4a]S[4a]C)(C[4a]S[4a]N)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(CHN){1|N<2>,2|C<3>}	C[4a](N[4a]C[4a]C[6a])(S[4a]C[4a])(NC[6a]){3|C<3>}	98.8238	0.106	3	98.8238	0.011	3	98.8238	0.011	3	98.8238	0.011	3	98.8238	0.011	3	98.8238	0.011	3
611	769	769	4:SP3_SP2_SP2	N[4a]	C[4a]	C[4a]	3:3:4:	3:3:2:	3:3:2:	C[4a]-3:C[4a]-3:C[6]-4:	N[4a]-3:N[4a]-3:N-2:	N[4a]-3:N[4a]-3:N-2:	N[4a](C[4a]N[4a]N)2(C[6]C[6]2H)	C[4a](N[4a]C[4a]C[6])2(NC[6])	C[4a](N[4a]C[4a]C[6])2(NC[6])	N[4a](C[4a]N[4a]N)2(C[6]C[6]2H){3|C<4>,4|H<1>}	C[4a](N[4a]C[4a]C[6])2(NC[6]){1|N<2>,2|H<1>,4|C<4>}	C[4a](N[4a]C[4a]C[6])2(NC[6]){1|N<2>,2|H<1>,4|C<4>}	88.0523	0.218	2	88.0523	0.048	2	88.0523	0.048	2	88.0523	0.048	2	88.0523	0.048	2	88.0523	0.048	2
613	610	813	0:SP2_SP2_SP3	Ge[5a]	B	N[5a]	3:3:4:	3:1:1:1:	3:3:4:	N[5a]-3:N[5a]-3:B-4:	Ge[5a]-3:H-1:H-1:H-1:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(BH3)	B(Ge[5a]N[5a]2)(H)3	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3)	Ge[5a](N[5a]C[5a]C)2(BH3){2|C<3>}	B(Ge[5a]N[5a]2)(H)3	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	116.8130	4.763	2	116.8130	22.687	2	116.8130	22.687	2	116.8130	22.687	2	116.8130	22.687	2	116.8130	22.687	2
613	790	813	0:SP2_SP-NON_SP2	Ge[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:Cl-1:	Ge[5a]-3:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Cl)	Cl(Ge[5a]N[5a,6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Cl)(C[6a]C[6a]H)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Cl){2|H<1>,4|C<3>}	Cl(Ge[5a]N[5a,6a]2)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Cl)(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.3325	0.371	2	90.3325	0.138	2	90.3325	0.138	2	90.5425	4.507	5	90.5425	4.507	5	92.6099	9.671	10
613	790	813	0:SP2_SP-NON_SP2	Ge[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:N[5a]-3:Cl-1:	Ge[5a]-3:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(Cl)	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]H)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(Cl){1|C<4>,1|H<1>,2|C<3>}	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	88.9630	0.013	2	88.9630	0.000	2	90.6826	8.871	3	90.5425	4.507	5	90.5425	4.507	5	92.6099	9.671	10
613	790	813	0:SP2_SP-NON_SP2	Ge[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:N[5a]-3:Cl-1:	Ge[5a]-3:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(Cl)	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]O)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(Cl){1|C<4>,1|O<2>,4|C<3>}	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	94.1217	0.000	1	94.1217	0.000	1	90.6826	8.871	3	90.5425	4.507	5	90.5425	4.507	5	92.6099	9.671	10
613	790	813	0:SP2_SP-NON_SP2	Ge[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:N[5a]-3:Cl-1:	Ge[5a]-3:	Ge[5a]-3:C[5a]-3:C[6a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(Cl)	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(Cl){1|C<4>,1|O<2>,4|C<3>}	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(C[6a]C[6a]2){2|C<4>,4|C<3>}	94.9040	0.000	1	94.9040	0.000	1	94.9040	0.000	1	94.9040	0.000	1	94.6772	6.568	5	92.6099	9.671	10
613	790	813	0:SP2_SP-NON_SP2	Ge[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	N[5a,6a]-3:N[5a]-3:Cl-1:	Ge[5a]-3:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(Cl)	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(CCHH)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(Cl){1|C<4>,1|H<1>,2|C<3>}	Cl(Ge[5a]N[5a,6a]N[5a])	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(CCHH){2|C<3>}	92.5581	1.703	2	92.5581	2.902	2	92.5581	2.902	2	94.6205	8.736	4	94.6772	6.568	5	92.6099	9.671	10
613	790	813	0:SP2_SP-NON_SP2	Ge[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	N[5a]-3:N[5a]-3:Cl-1:	Ge[5a]-3:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(Cl)	Cl(Ge[5a]N[5a]2)	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3)	Ge[5a](N[5a]C[5a]C)2(Cl){2|C<3>}	Cl(Ge[5a]N[5a]2)	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	96.6829	2.508	2	96.6829	6.292	2	96.6829	6.292	2	94.6205	8.736	4	94.6772	6.568	5	92.6099	9.671	10
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a,6a]	N[5a,6a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:Br-1:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Br)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Br)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Br)(C[6a]C[6a]H)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Br){2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Br)(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Br)(C[6a]C[6a]H){2|H<1>,3|C<3>}	77.2500	0.000	1	77.2500	0.000	1	77.2500	0.000	1	77.1857	0.008	2	77.1857	0.008	2	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a,6a]	N[5a,6a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:Cl-1:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Cl)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Cl)(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Cl)(C[6a]C[6a]H)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Cl){2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Cl)(C[6a]C[6a]H){2|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Cl)(C[6a]C[6a]H){2|H<1>,3|C<3>}	77.1215	0.000	1	77.1215	0.000	1	77.1215	0.000	1	77.1857	0.008	2	77.1857	0.008	2	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a,6a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a]-3:Cl-1:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a]-3:C[5a]-3:C[6a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(Cl)	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]O)	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(Cl){1|C<4>,1|O<2>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(C[6a]C[6a]2){2|C<4>,4|C<3>}	76.4836	0.000	1	76.4836	0.000	1	76.4836	0.000	1	76.4836	0.000	1	77.2339	0.480	3	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a,6a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a,6a]-3:N[5a]-3:Cl-1:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(Cl)	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]H)	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(CCHH)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(Cl){1|C<4>,1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(Ge[5a]N[5a]Cl)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(CCHH){2|C<3>}	77.6090	0.339	2	77.6090	0.115	2	77.6090	0.115	2	77.6090	0.115	2	77.2339	0.480	3	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:Br-1:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(Br)	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH)	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH)	Ge[5a](N[5a]C[5a]C)2(Br){2|C<3>}	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	79.9948	0.000	1	79.9948	0.000	1	79.9948	0.000	1	80.7430	1.119	2	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:Cl-1:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(Cl)	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3)	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3)	Ge[5a](N[5a]C[5a]C)2(Cl){2|C<3>}	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	81.4911	0.000	1	81.4911	0.000	1	81.4911	0.000	1	80.7430	1.119	2	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:2:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:C-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(CC)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3)	Ge[5a](N[5a]C[5a]C)2(CC){2|C<3>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	80.6903	0.056	2	80.6903	0.003	2	80.6854	0.002	3	79.5311	1.014	9	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:2:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:C-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(CN)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH)	Ge[5a](N[5a]C[5a]C)2(CN){2|C<3>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	80.6757	0.000	1	80.6757	0.000	1	80.6854	0.002	3	79.5311	1.014	9	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:2:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(OGe[5a])	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3)	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3)	Ge[5a](N[5a]C[5a]C)2(OGe[5a]){2|C<3>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	79.3212	0.139	2	79.3212	0.019	2	78.7827	0.511	4	79.5311	1.014	9	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:2:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(OGe[5a])	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH)	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH)	Ge[5a](N[5a]C[5a]C)2(OGe[5a]){2|C<3>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	78.2443	0.594	2	78.2443	0.353	2	78.7827	0.511	4	79.5311	1.014	9	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:2:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:S-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(SC[6a])	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH)	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH)	Ge[5a](N[5a]C[5a]C)2(SC[6a]){2|C<3>}	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	78.9578	0.000	1	78.9578	0.000	1	78.9578	0.000	1	79.5311	1.014	9	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:2:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:Se-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(SeC[6a])	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH)	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH)	Ge[5a](N[5a]C[5a]C)2(SeC[6a]){2|C<3>}	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	79.6349	0.000	1	79.6349	0.000	1	79.6349	0.000	1	79.5311	1.014	9	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:N-3:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(NC[6a]2)	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH)	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH)	Ge[5a](N[5a]C[5a]C)2(NC[6a]2){2|C<3>}	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	79.6774	0.000	1	79.6774	0.000	1	79.6774	0.000	1	79.6774	0.000	1	80.0578	2.240	13	79.2681	3.355	18
613	813	813	5:SP2_SP2_SP2	Ge[5a]	N[5a]	N[5a]	3:3:4:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:B-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a](N[5a]C[5a]C)2(BH3)	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3)	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3)	Ge[5a](N[5a]C[5a]C)2(BH3){2|C<3>}	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	83.8087	0.000	1	83.8087	0.000	1	83.8087	0.000	1	83.8087	0.000	1	80.0578	2.240	13	79.2681	3.355	18
613	813	893	0:SP2_SP2_SP2	Ge[5a]	N[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-3:O-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:Ge[5a]-3:	Ge[5a](N[5a]C[5a]C)2(OGe[5a])	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3)	O(Ge[5a]N[5a]2)2	Ge[5a](N[5a]C[5a]C)2(OGe[5a]){2|C<3>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	O(Ge[5a]N[5a]2)2	96.7383	3.097	4	96.7383	9.590	4	98.3204	10.756	8	98.3204	10.756	8	98.3204	10.756	8	98.3204	10.756	8
613	813	893	0:SP2_SP2_SP2	Ge[5a]	N[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-3:O-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:Ge[5a]-3:	Ge[5a](N[5a]C[5a]C)2(OGe[5a])	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH)	O(Ge[5a]N[5a]2)2	Ge[5a](N[5a]C[5a]C)2(OGe[5a]){2|C<3>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	O(Ge[5a]N[5a]2)2	99.9025	2.972	4	99.9025	8.832	4	98.3204	10.756	8	98.3204	10.756	8	98.3204	10.756	8	98.3204	10.756	8
613	813	909	0:SP2_SP2_SP2	Ge[5a]	N[5a]	S	3:3:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-3:S-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[6a]-3:	Ge[5a](N[5a]C[5a]C)2(SC[6a])	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH)	S(Ge[5a]N[5a]2)(C[6a]C[6a]2)	Ge[5a](N[5a]C[5a]C)2(SC[6a]){2|C<3>}	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	S(Ge[5a]N[5a]2)(C[6a]C[6a]2)	97.9012	0.848	2	97.9012	0.719	2	97.9012	0.719	2	97.9012	0.719	2	97.9012	0.719	2	97.9012	0.719	2
613	813	921	0:SP2_SP2_SP3	Ge[5a]	N[5a]	Se	3:3:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-3:Se-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[6a]-3:	Ge[5a](N[5a]C[5a]C)2(SeC[6a])	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH)	Se(Ge[5a]N[5a]2)(C[6a]C[6a]2)	Ge[5a](N[5a]C[5a]C)2(SeC[6a]){2|C<3>}	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	Se(Ge[5a]N[5a]2)(C[6a]C[6a]2)	97.8920	2.584	2	97.8920	6.679	2	97.8920	6.679	2	97.8920	6.679	2	97.8920	6.679	2	97.8920	6.679	2
613	813	924	0:SP2_SP-NON_SP2	Ge[5a]	N[5a,6a]	Br	3:3:1:	3:3:3:	3:	N[5a,6a]-3:N[5a,6a]-3:Br-1:	C[5a,6a]-3:Ge[5a]-3:C[6a]-3:	Ge[5a]-3:	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Br)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Br)(C[6a]C[6a]H)	Br(Ge[5a]N[5a,6a]2)	Ge[5a](N[5a,6a]C[5a,6a]C[6a])2(Br){2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a,6a]Br)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Br(Ge[5a]N[5a,6a]2)	91.8056	1.752	2	91.8056	3.068	2	91.8056	3.068	2	91.8056	3.068	2	91.8056	3.068	2	94.5630	11.525	4
613	813	924	0:SP2_SP-NON_SP2	Ge[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:Br-1:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:	Ge[5a](N[5a]C[5a]C)2(Br)	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH)	Br(Ge[5a]N[5a]2)	Ge[5a](N[5a]C[5a]C)2(Br){2|C<3>}	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	Br(Ge[5a]N[5a]2)	97.3203	1.046	2	97.3203	1.095	2	97.3203	1.095	2	97.3203	1.095	2	97.3203	1.095	2	94.5630	11.525	4
613	813	956	0:SP2_SP2_SP2	Ge[5a]	N[5a]	N	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:N[5a]-3:N-3:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C[6a]-3:C[6a]-3:	Ge[5a](N[5a]C[5a]C)2(NC[6a]2)	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH)	N(Ge[5a]N[5a]2)(C[6a]C[6a]2)2	Ge[5a](N[5a]C[5a]C)2(NC[6a]2){2|C<3>}	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	N(Ge[5a]N[5a]2)(C[6a]C[6a]2)2	95.3145	0.925	2	95.3145	0.856	2	95.3145	0.856	2	95.3145	0.856	2	95.3145	0.856	2	95.3145	0.856	2
613	813	983	0:SP2_SP1_SP2	Ge[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	N[5a]-3:N[5a]-3:C-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:N-1:	Ge[5a](N[5a]C[5a]C)2(CN)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH)	C(Ge[5a]N[5a]2)(N)	Ge[5a](N[5a]C[5a]C)2(CN){2|C<3>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	C(Ge[5a]N[5a]2)(N)	95.0110	0.228	2	95.0110	0.052	2	95.0110	0.052	2	95.0110	0.052	2	95.5581	1.043	6	95.5581	1.043	6
613	813	983	0:SP2_SP1_SP2	Ge[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-3:C-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C-2:	Ge[5a](N[5a]C[5a]C)2(CC)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3)	C(Ge[5a]N[5a]2)(CC[5])	Ge[5a](N[5a]C[5a]C)2(CC){2|C<3>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	C(Ge[5a]N[5a]2)(CC[5])	96.6686	0.072	2	96.6686	0.005	2	95.8316	1.421	4	95.8316	1.421	4	95.5581	1.043	6	95.5581	1.043	6
613	813	983	0:SP2_SP1_SP2	Ge[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-3:C-2:	Ge[5a]-3:C[5a]-3:C-4:	Ge[5a]-3:C-2:	Ge[5a](N[5a]C[5a]C)2(CC)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3)	C(Ge[5a]N[5a]2)(CC[6a])	Ge[5a](N[5a]C[5a]C)2(CC){2|C<3>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	C(Ge[5a]N[5a]2)(CC[6a])	94.9947	1.207	2	94.9947	1.457	2	95.8316	1.421	4	95.8316	1.421	4	95.5581	1.043	6	95.5581	1.043	6
617	853	853	3:SP2_SP2_SP2	B[3a]	C[3a]	C[3a]	3:3:3:	3:3:3:	3:3:3:	C[3a]-3:C[3a]-3:N-3:	B[3a]-3:C[3a]-3:B-3:	B[3a]-3:C[3a]-3:B-3:	B[3a](C[3a]C[3a]B)2(NSi2)	C[3a](B[3a]C[3a]N)(C[3a]B[3a]B)(BNN)	C[3a](B[3a]C[3a]N)(C[3a]B[3a]B)(BNN)	B[3a](C[3a]C[3a]B)2(NSi2)	C[3a](B[3a]C[3a]N)(C[3a]B[3a]B)(BNN)	C[3a](B[3a]C[3a]N)(C[3a]B[3a]B)(BNN)	55.7807	0.000	1	55.7807	0.000	1	55.7807	0.000	1	54.8372	0.439	4	54.8372	0.439	4	54.8372	0.439	4
617	853	853	3:SP2_SP2_SP2	B[3a]	C[3a]	C[3a]	3:3:3:	3:3:3:	3:3:3:	C[3a]-3:C[3a]-3:N-3:	C[3a]-3:B[3a]-3:C[6a]-3:	C[3a]-3:B[3a]-3:C[6a]-3:	B[3a](C[3a]C[3a]C[6a])2(NSi2)	C[3a](C[3a]B[3a]C[6a])(B[3a]C[3a]N)(C[6a]C[6a]2)	C[3a](C[3a]B[3a]C[6a])(B[3a]C[3a]N)(C[6a]C[6a]2)	B[3a](C[3a]C[3a]C[6a])2(NSi2){4|C<3>}	C[3a](C[3a]B[3a]C[6a])(B[3a]C[3a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[3a](C[3a]B[3a]C[6a])(B[3a]C[3a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	54.2394	0.000	1	54.2394	0.000	1	54.2394	0.000	1	54.8372	0.439	4	54.8372	0.439	4	54.8372	0.439	4
617	853	853	3:SP2_SP2_SP2	B[3a]	C[3a]	C[3a]	3:3:3:	3:3:3:	3:3:3:	C[3a]-3:C[3a]-3:N-3:	C[3a]-3:B[3a]-3:C[6a]-3:	C[3a]-3:C[3a]-3:B[3a]-3:	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]2)(NSi2)	C[3a](C[3a]B[3a]C[3a])(B[3a]C[3a]N)(C[6a]C[6a]2)	C[3a](C[3a]B[3a]C[3a])(C[3a]B[3a]C[6a])(B[3a]C[3a]N)	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]2)(NSi2){1|B<3>,3|C<3>}	C[3a](C[3a]B[3a]C[3a])(B[3a]C[3a]N)(C[6a]C[6a]2){1|B<3>,2|H<1>,3|C<3>}	C[3a](C[3a]B[3a]C[3a])(C[3a]B[3a]C[6a])(B[3a]C[3a]N){1|N<3>,3|C<3>}	54.6643	0.102	2	54.6643	0.010	2	54.6643	0.010	2	54.8372	0.439	4	54.8372	0.439	4	54.8372	0.439	4
617	853	956	0:SP2_SP2_SP2	B[3a]	C[3a]	N	3:3:3:	3:3:3:	3:4:4:	C[3a]-3:C[3a]-3:N-3:	B[3a]-3:C[3a]-3:B-3:	B[3a]-3:Si-4:Si-4:	B[3a](C[3a]C[3a]B)2(NSi2)	C[3a](B[3a]C[3a]N)(C[3a]B[3a]B)(BNN)	N(B[3a]C[3a]2)(SiC3)2	B[3a](C[3a]C[3a]B)2(NSi2)	C[3a](B[3a]C[3a]N)(C[3a]B[3a]B)(BNN)	N(B[3a]C[3a]2)(SiC3)2	152.0900	0.477	2	152.0900	0.227	2	152.0900	0.227	2	152.2367	10.736	13	152.2367	10.736	13	152.2367	10.736	13
617	853	956	0:SP2_SP2_SP2	B[3a]	C[3a]	N	3:3:3:	3:3:3:	3:4:4:	C[3a]-3:C[3a]-3:N-3:	C[3a]-3:B[3a]-3:C[6a]-3:	B[3a]-3:Si-4:Si-4:	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]2)(NSi2)	C[3a](C[3a]B[3a]C[3a])(B[3a]C[3a]N)(C[6a]C[6a]2)	N(B[3a]C[3a]2)(SiC3)2	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]2)(NSi2){1|B<3>,3|C<3>}	C[3a](C[3a]B[3a]C[3a])(B[3a]C[3a]N)(C[6a]C[6a]2){1|B<3>,2|H<1>,3|C<3>}	N(B[3a]C[3a]2)(SiC3)2	156.4695	4.047	2	156.4695	16.376	2	153.0521	9.849	9	152.2367	10.736	13	152.2367	10.736	13	152.2367	10.736	13
617	853	956	0:SP2_SP2_SP2	B[3a]	C[3a]	N	3:3:3:	3:3:3:	3:4:4:	C[3a]-3:C[3a]-3:N-3:	C[3a]-3:B[3a]-3:C[6a]-3:	B[3a]-3:Si-4:Si-4:	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]Fe)(NSi2)	C[3a](C[3a]B[3a]Fe)(B[3a]C[3a]N)(C[6a]C[6a]2)	N(B[3a]C[3a]2)(SiC3)2	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]Fe)(NSi2){2|C<3>}	C[3a](C[3a]B[3a]Fe)(B[3a]C[3a]N)(C[6a]C[6a]2){2|C<3>,2|H<1>}	N(B[3a]C[3a]2)(SiC3)2	150.8250	3.128	2	150.8250	9.786	2	153.0521	9.849	9	152.2367	10.736	13	152.2367	10.736	13	152.2367	10.736	13
617	853	956	0:SP2_SP2_SP2	B[3a]	C[3a]	N	3:3:3:	3:3:3:	3:4:4:	C[3a]-3:C[3a]-3:N-3:	C[3a]-3:B[3a]-3:C[6a]-3:	B[3a]-3:Si-4:Si-4:	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]Pt)(NSi2)	C[3a](C[3a]B[3a]Pt)(B[3a]C[3a]N)(C[6a]C[6a]2)	N(B[3a]C[3a]2)(SiC3)2	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]Pt)(NSi2){2|C<3>}	C[3a](C[3a]B[3a]Pt)(B[3a]C[3a]N)(C[6a]C[6a]2){2|C<3>,2|H<1>}	N(B[3a]C[3a]2)(SiC3)2	152.3737	1.412	3	152.3737	1.995	3	153.0521	9.849	9	152.2367	10.736	13	152.2367	10.736	13	152.2367	10.736	13
617	853	956	0:SP2_SP2_SP2	B[3a]	C[3a]	N	3:3:3:	3:3:3:	3:4:4:	C[3a]-3:C[3a]-3:N-3:	C[3a]-3:B[3a]-3:C[6a]-3:	B[3a]-3:Si-4:Si-4:	B[3a](C[3a]C[3a]C[6a])2(NSi2)	C[3a](C[3a]B[3a]C[6a])(B[3a]C[3a]N)(C[6a]C[6a]2)	N(B[3a]C[3a]2)(SiC3)2	B[3a](C[3a]C[3a]C[6a])2(NSi2){4|C<3>}	C[3a](C[3a]B[3a]C[6a])(B[3a]C[3a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(B[3a]C[3a]2)(SiC3)2	152.8795	3.731	2	152.8795	13.923	2	153.0521	9.849	9	152.2367	10.736	13	152.2367	10.736	13	152.2367	10.736	13
617	853	956	0:SP2_SP2_SP2	B[3a]	C[3a]	N	3:3:3:	3:3:3:	3:4:4:	C[3a]-3:C[3a]-3:N-3:	C[3a]-3:C[3a]-3:B[3a]-3:	B[3a]-3:Si-4:Si-4:	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]2)(NSi2)	C[3a](C[3a]B[3a]C[3a])(C[3a]B[3a]C[6a])(B[3a]C[3a]N)	N(B[3a]C[3a]2)(SiC3)2	B[3a](C[3a]C[3a]C[6a])(C[3a]C[3a]2)(NSi2){1|B<3>,3|C<3>}	C[3a](C[3a]B[3a]C[3a])(C[3a]B[3a]C[6a])(B[3a]C[3a]N){1|N<3>,3|C<3>}	N(B[3a]C[3a]2)(SiC3)2	148.7140	4.354	2	148.7140	18.960	2	148.7140	18.960	2	152.2367	10.736	13	152.2367	10.736	13	152.2367	10.736	13
618	217	618	6:SP2_SP2_SP2	B[6]	N[6,6a]	B[6]	3:3:3:	3:3:3:	3:3:3:	N[6,6a]-3:B[6]-3:N-3:	B[6,6,6a]-3:C[6a,6a]-3:B[6]-3:	N[6,6]-3:B[6]-3:N-3:	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC)	N[6,6a](B[6,6,6a]N[6,6a]B[3x6])(C[6a,6a]C[3x6a]C[6a])(B[6]B[6]N)	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC)	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N[6,6a](B[6,6,6a]N[6,6a]B[3x6])(C[6a,6a]C[3x6a]C[6a])(B[6]B[6]N){1|B<3>,1|H<1>,3|C<3>,3|N<3>}	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	112.0100	0.000	1	112.0100	0.000	1	112.0100	0.000	1	112.0100	0.000	1	112.0100	0.000	1	112.0100	0.000	1
618	217	956	0:SP2_SP2_SP2	B[6]	N[6,6a]	N	3:3:3:	3:3:3:	3:4:4:	N[6,6a]-3:B[6]-3:N-3:	B[6,6,6a]-3:C[6a,6a]-3:B[6]-3:	B[6]-3:C-4:C-4:	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC)	N[6,6a](B[6,6,6a]N[6,6a]B[3x6])(C[6a,6a]C[3x6a]C[6a])(B[6]B[6]N)	N(B[6]N[6,6a]B[6])(CH3)2	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N[6,6a](B[6,6,6a]N[6,6a]B[3x6])(C[6a,6a]C[3x6a]C[6a])(B[6]B[6]N){1|B<3>,1|H<1>,3|C<3>,3|N<3>}	N(B[6]N[6,6a]B[6])(CH3)2	121.9530	0.000	1	121.9530	0.000	1	121.9530	0.000	1	121.9530	0.000	1	121.9530	0.000	1	121.9530	0.000	1
618	430	856	0:SP2_SP-NON_SP2	B[6]	Se	N[6]	3:3:1:	3:	4:3:3:	N[6]-3:N[6]-3:Se-1:	B[6]-3:	P[6]-4:C[6a]-3:B[6]-3:	B[6](N[6]C[6a]P[6])2(Se)	Se(B[6]N[6]2)	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]Se)	B[6](N[6]C[6a]P[6])2(Se){1|N<2>,8|C<3>}	Se(B[6]N[6]2)	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]Se){1|P<4>,2|C<4>,7|C<3>}	121.0850	0.378	2	121.0850	0.143	2	121.0850	0.143	2	121.0850	0.143	2	121.0850	0.143	2	121.0850	0.143	2
618	466	466	0:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:4:	3:4:3:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:	N[6,6]-3:C[3x6]-4:B[6,6]-3:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[3x6]N[6,6]H)(C[6,6]C[6]2H)2	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C)(B[6,6]C[6,6]2)(H)	C[6,6](B[6,6]C[6,6]2)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[3x6]N[6,6]H)(C[6,6]C[6]2H)2{1|C<3>,6|C<4>,8|H<1>}	C[6,6](N[6,6]C[3x6]C[6a])(C[3x6]C[6,6]2C)(B[6,6]C[6,6]2)(H){2|C<3>,5|H<1>,8|C<4>}	C[6,6](B[6,6]C[6,6]2)(C[6]C[6]HH)2(H){1|N<3>,3|C<4>,6|H<1>}	124.6725	6.943	2	124.6725	48.206	2	124.6725	48.206	2	124.6725	48.206	2	124.6725	48.206	2	124.4610	48.716	4
618	466	466	0:SP2_SP3_SP3	B[6,6]	C[6]	C[6,6]	4:4:4:	3:3:3:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C[6]-4:	B[6,6]-3:N[6]-3:N[6]-3:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2H)	C[6](B[6,6]C[6,6]2)(N[6]C[6a]C[6])2(H)	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2H){2|C<4>,4|C<3>,8|H<1>}	C[6](B[6,6]C[6,6]2)(N[6]C[6a]C[6])2(H){2|H<1>,2|O<1>,4|C<3>,5|C<4>}	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,6|H<1>}	124.2495	9.887	2	124.2495	97.762	2	124.2495	97.762	2	124.2495	97.762	2	124.2495	97.762	2	124.4610	48.716	4
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	3:4:4:	3:4:4:1:	3:4:4:1:	N[6]-3:C[6,6]-4:C[6,6]-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](N[6]C[6,6]C[6])(C[6,6]C[6]2H)2	C[6,6](B[6,6]C[6,6]N[6])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N[6])(C[6]C[6]HH)2(H)	B[6,6](N[6]C[6,6]C[6])(C[6,6]C[6]2H)2{10|H<1>,2|N<3>,3|C<4>}	C[6,6](B[6,6]C[6,6]N[6])(C[6]C[6]HH)2(H){1|C<3>,3|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N[6])(C[6]C[6]HH)2(H){1|C<3>,3|C<4>,5|H<1>}	111.8280	0.000	1	111.8280	0.000	1	111.8280	0.000	1	111.8280	0.000	1	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:2:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N-2:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(NP)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(NP){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	110.0350	0.000	1	110.0350	0.000	1	110.0350	0.000	1	109.8430	0.074	2	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:2:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:S-2:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(SOs)	C[6,6](B[6,6]C[6,6]S)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]S)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(SOs){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]S)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]S)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	109.6510	0.000	1	109.6510	0.000	1	109.6510	0.000	1	109.8430	0.074	2	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(CC[5]2)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(CC[5]2){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	108.2030	0.000	1	108.2030	0.000	1	108.2030	0.000	1	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2){1|B<3>,2|C<3>,3|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	110.7745	2.331	2	111.5083	4.333	3	111.5083	4.333	3	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2){2|C<3>,4|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	112.9760	0.000	1	111.5083	4.333	3	111.5083	4.333	3	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C[6]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2)	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2){6|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	112.3630	0.140	2	112.3630	0.020	2	112.3630	0.020	2	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:Ge-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(GeSi[4]2)	C[6,6](B[6,6]C[6,6]Ge)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]Ge)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(GeSi[4]2){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]Ge)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]Ge)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	109.1890	0.000	1	109.1890	0.000	1	109.1890	0.000	1	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(NCP)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(NCP){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	111.6920	0.000	1	111.6920	0.000	1	110.9398	0.476	4	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(NC[4]C)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(NC[4]C){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	110.1060	0.000	1	110.1060	0.000	1	110.9398	0.476	4	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(NC[5a]C)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(NC[5a]C){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	110.6940	0.000	1	110.6940	0.000	1	110.9398	0.476	4	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(NC[6a]C)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(NC[6a]C){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	111.2670	0.000	1	111.2670	0.000	1	110.9398	0.476	4	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2){1|B<3>,1|C<3>,1|N<3>,2|C<4>,9|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,5|H<1>}	109.2430	0.000	1	111.3337	4.044	3	111.3337	4.044	3	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2){1|B<3>,1|C<4>,1|N<3>,2|C<3>,9|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,4|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,4|H<1>}	111.5040	0.000	1	111.3337	4.044	3	111.3337	4.044	3	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:N[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2){1|B<4>,1|C<3>,1|N<3>,2|C<4>,9|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,5|H<1>}	113.2540	0.000	1	111.3337	4.044	3	111.3337	4.044	3	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:O[4]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(O[4]In[4]2)	C[6,6](B[6,6]C[6,6]O[4])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]O[4])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(O[4]In[4]2){1|O<3>,6|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]O[4])(C[6]C[6]HH)2(H){2|In<4>,2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]O[4])(C[6]C[6]HH)2(H){2|In<4>,2|C<4>,5|H<1>}	112.1680	0.000	1	112.1680	0.000	1	112.1680	0.000	1	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:3:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:Si-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(SiSi2)	C[6,6](B[6,6]C[6,6]Si)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]Si)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(SiSi2){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]Si)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]Si)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	111.1120	0.000	1	111.1120	0.000	1	111.1120	0.000	1	111.1052	2.356	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:4:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(CCHH)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	111.0195	1.288	14	111.0195	1.659	14	111.0195	1.659	14	110.9884	1.450	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:4:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[3x6]N[6,6]H)(C[6,6]C[6]2H)2	C[6,6](B[6,6]C[6,6]2)(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]2)(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[3x6]N[6,6]H)(C[6,6]C[6]2H)2{1|C<3>,6|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]2)(C[6]C[6]HH)2(H){1|N<3>,3|C<4>,6|H<1>}	C[6,6](B[6,6]C[6,6]2)(C[6]C[6]HH)2(H){1|N<3>,3|C<4>,6|H<1>}	110.5740	0.000	1	110.5740	0.000	1	110.5740	0.000	1	110.9884	1.450	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6,6]	C[6,6]	C[6,6]	4:4:4:	3:4:4:1:	3:4:4:1:	C[6,6]-4:C[6,6]-4:C[6]-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2H)	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H)	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H)	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2H){2|C<4>,4|C<3>,8|H<1>}	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,6|H<1>}	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,6|H<1>}	110.9680	0.000	1	110.9680	0.000	1	110.9680	0.000	1	110.9884	1.450	16	111.0003	1.786	35	111.5824	7.785	37
618	466	466	6:SP2_SP3_SP3	B[6]	C[6]	C[6]	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C[6]-4:C[6]-4:	B[6]-3:C[6]-4:H-1:H-1:	B[6]-3:C[6]-4:H-1:H-1:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)2	C[6](B[6]C[6a]C[6])(C[6]P[6]HH)(H)2	C[6](B[6]C[6a]C[6])(C[6]P[6]HH)(H)2	B[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|P<4>,2|C<3>,2|F<1>,4|H<1>}	C[6](B[6]C[6a]C[6])(C[6]P[6]HH)(H)2{1|B<4>,1|C<4>,2|H<1>,3|C<3>}	C[6](B[6]C[6a]C[6])(C[6]P[6]HH)(H)2{1|B<4>,1|C<4>,2|H<1>,3|C<3>}	121.7690	0.404	2	121.7690	0.164	2	121.7690	0.164	2	121.7690	0.164	2	121.7690	0.164	2	111.5824	7.785	37
618	466	474	6:SP2_SP3_SP3	B[6]	C[6]	C[5,6]	4:4:1:	3:3:3:3:	3:4:3:3:	C[5,6]-4:C[6]-4:Cl-1:	B[6]-3:C[6a]-3:B[6]-3:C[5]-3:	C[5,6]-3:C[5]-4:B[6]-3:C-3:	B[6](C[5,6]C[5,6]C[5]C)(C[6]C[6a]B[6]C[5])(Cl)	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(B[6]C[6]Cl)(CC[6a]C)	B[6](C[5,6]C[5,6]C[5]C)(C[6]C[6a]B[6]C[5])(Cl){1|Cl<1>,2|H<1>,3|C<4>,4|C<3>}	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2){3|C<4>,4|H<1>,6|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(B[6]C[6]Cl)(CC[6a]C){1|B<3>,3|C<3>,4|H<1>}	116.0420	0.000	1	116.0420	0.000	1	116.0420	0.000	1	116.0420	0.000	1	116.0420	0.000	1	116.0420	0.000	1
618	466	490	0:SP2_SP3_SP3	B[6,6]	C[6,6]	C	4:4:4:	3:4:4:1:	3:4:1:1:	C[6,6]-4:C[6,6]-4:C-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C-4:H-1:H-1:	B[6,6](C[6,6]C[6]2H)2(CCHH)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	C(B[6,6]C[6,6]2)(CCHH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C(B[6,6]C[6,6]2)(CCHH)(H)2	124.2502	3.107	10	124.2502	9.651	10	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28
618	466	490	0:SP2_SP3_SP3	B[6,6]	C[6,6]	C	4:4:4:	3:4:4:1:	3:4:1:1:	C[6,6]-4:C[6,6]-4:C-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C-4:H-1:H-1:	B[6,6](C[6,6]C[6]2H)2(CCHH)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	C(B[6,6]C[6,6]2)(CC[6a]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C(B[6,6]C[6,6]2)(CC[6a]HH)(H)2	124.5495	3.638	2	124.5495	13.236	2	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28
618	466	490	0:SP2_SP3_SP3	B[6,6]	C[6,6]	C	4:4:4:	3:4:4:1:	3:4:1:1:	C[6,6]-4:C[6,6]-4:C-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C-4:H-1:H-1:	B[6,6](C[6,6]C[6]2H)2(CCHH)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	C(B[6,6]C[6,6]2)(CHHP)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C(B[6,6]C[6,6]2)(CHHP)(H)2	122.1379	2.862	12	122.1379	8.188	12	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28
618	466	490	0:SP2_SP3_SP3	B[6,6]	C[6,6]	C	4:4:4:	3:4:4:1:	3:4:1:1:	C[6,6]-4:C[6,6]-4:C-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C-4:H-1:H-1:	B[6,6](C[6,6]C[6]2H)2(CCHH)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	C(B[6,6]C[6,6]2)(CN[5]HH)(H)2	B[6,6](C[6,6]C[6]2H)2(CCHH){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C(B[6,6]C[6,6]2)(CN[5]HH)(H)2	123.4142	2.241	4	123.4142	5.020	4	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28	123.2469	8.650	28
618	466	542	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N[5]	4:4:3:	3:4:4:1:	3:3:3:	C[6,6]-4:C[6,6]-4:N[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	C[5]-3:B[6,6]-3:C[5]-3:	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2){1|B<3>,1|C<3>,1|N<3>,2|C<4>,9|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,5|H<1>}	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H){3|H<1>,7|C<4>}	116.0160	0.849	2	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6
618	466	542	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N[5]	4:4:3:	3:4:4:1:	3:3:3:	C[6,6]-4:C[6,6]-4:N[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	C[5]-3:B[6,6]-3:C[5]-3:	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2){1|B<3>,1|C<4>,1|N<3>,2|C<3>,9|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H){3|H<1>,7|C<4>}	123.6130	2.005	2	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6
618	466	542	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N[5]	4:4:3:	3:4:4:1:	3:3:3:	C[6,6]-4:C[6,6]-4:N[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	C[5]-3:B[6,6]-3:C[5]-3:	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H)	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2){1|B<4>,1|C<3>,1|N<3>,2|C<4>,9|H<1>}	C[6,6](B[6,6]C[6,6]N[5])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,5|H<1>}	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H){1|I<1>,3|H<1>,7|C<4>}	121.4110	1.786	2	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6	120.3467	13.809	6
618	466	618	6:SP2_SP2_SP3	B[6,6]	C[3x6]	B[6,6]	4:3:3:	3:3:3:1:	4:3:3:	C[3x6]-4:B[6,6]-3:N-3:	C[6,6,6a]-3:C[6,6,6a]-3:B[6,6]-3:H-1:	C[3x6]-4:B[6,6]-3:N-3:	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H)	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC)	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC){1|H<1>,4|C<3>}	106.8180	0.174	3	106.8180	0.030	3	106.8180	0.030	3	106.8180	0.030	3	106.8180	0.030	3	106.8180	0.030	3
618	466	622	6:SP2_SP2_SP3	B[6]	C[6,6]	O[6]	4:2:2:	4:4:3:1:	3:4:	C[6,6]-4:O[6]-2:O-2:	C[6,6]-4:C[6]-4:B[6]-3:H-1:	B[6]-3:C[6]-4:	B[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(OH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(B[6]O[6]O)(H)	O[6](B[6]C[6,6]O)(C[6]C[6]HH)	B[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(OH){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(B[6]O[6]O)(H){1|C<3>,1|C<4>,5|H<1>}	O[6](B[6]C[6,6]O)(C[6]C[6]HH){2|C<4>,3|H<1>}	122.3540	0.000	1	122.3540	0.000	1	122.3540	0.000	1	122.3540	0.000	1	122.3540	0.000	1	123.0438	2.566	5
618	466	622	6:SP2_SP2_SP3	B[6]	C[6]	O[6]	3:4:2:	3:4:1:1:	3:4:	C[6a]-3:C[6]-4:O[6]-2:	B[6]-3:C[6]-4:H-1:H-1:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])	C[6](B[6]C[6a]O[6])(C[6]P[6]HH)(H)2	O[6](B[6]C[6a]C[6])(C[6]P[6]BH)	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6]){1|B<4>,1|P<4>,2|C<3>,2|F<1>,3|H<1>}	C[6](B[6]C[6a]O[6])(C[6]P[6]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	O[6](B[6]C[6a]C[6])(C[6]P[6]BH){1|C<4>,3|C<3>,3|H<1>}	123.6230	0.235	2	123.6230	0.055	2	123.6230	0.055	2	123.6230	0.055	2	123.2163	3.223	4	123.0438	2.566	5
618	466	622	6:SP2_SP2_SP3	B[6]	C[6]	O[6]	3:4:2:	3:4:1:1:	4:3:	C[6a]-3:C[6]-4:O[6]-2:	B[6]-3:C[6]-4:H-1:H-1:	C[5,6]-4:B[6]-3:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[5,6])	C[6](B[6]C[6a]O[6])(C[6]P[5,6]HH)(H)2	O[6](C[5,6]P[5,6]B[5]H)(B[6]C[6a]C[6])	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[5,6]){1|B<4>,1|P<4>,2|C<3>,2|F<1>,3|H<1>}	C[6](B[6]C[6a]O[6])(C[6]P[5,6]HH)(H)2{2|C<4>,3|C<3>}	O[6](C[5,6]P[5,6]B[5]H)(B[6]C[6a]C[6]){2|H<1>,3|C<4>,5|C<3>}	124.9250	0.000	1	124.9250	0.000	1	124.9250	0.000	1	124.9250	0.000	1	123.2163	3.223	4	123.0438	2.566	5
618	466	622	6:SP2_SP2_SP3	B[6]	C[6]	O[6]	4:2:2:	3:3:3:2:	4:3:	C[6]-4:O[6]-2:O-2:	C[6a]-3:C[6a]-3:B[6]-3:O[6]-2:	C[6]-4:B[6]-3:	B[6](C[6]C[6a]2O[6])(O[6]C[6])(OSi)	C[6](C[6a]C[6a]2)2(B[6]O[6]O)(O[6]C[6])	O[6](C[6]C[6]CC)(B[6]C[6]O)	B[6](C[6]C[6a]2O[6])(O[6]C[6])(OSi){3|C<4>,4|C<3>}	C[6](C[6a]C[6a]2)2(B[6]O[6]O)(O[6]C[6]){3|C<4>,4|C<3>,4|H<1>}	O[6](C[6]C[6]CC)(B[6]C[6]O){1|O<2>,2|C<3>,2|C<4>}	120.6940	0.000	1	120.6940	0.000	1	120.6940	0.000	1	120.6940	0.000	1	123.2163	3.223	4	123.0438	2.566	5
618	466	643	0:SP2_SP2_SP3	B[6]	C[6]	C[6a]	3:4:2:	3:4:1:1:	3:3:3:	C[6a]-3:C[6]-4:O[6]-2:	B[6]-3:C[6]-4:H-1:H-1:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[5,6])	C[6](B[6]C[6a]O[6])(C[6]P[5,6]HH)(H)2	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[5,6]){1|B<4>,1|P<4>,2|C<3>,2|F<1>,3|H<1>}	C[6](B[6]C[6a]O[6])(C[6]P[5,6]HH)(H)2{2|C<4>,3|C<3>}	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2{1|C<3>,2|C<4>,2|F<1>,2|H<1>}	123.2980	0.000	1	123.2980	0.000	1	123.1310	0.084	3	123.1310	0.084	3	121.6244	2.974	8	121.6244	2.974	8
618	466	643	0:SP2_SP2_SP3	B[6]	C[6]	C[6a]	3:4:2:	3:4:1:1:	3:3:3:	C[6a]-3:C[6]-4:O[6]-2:	B[6]-3:C[6]-4:H-1:H-1:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])	C[6](B[6]C[6a]O[6])(C[6]P[6]HH)(H)2	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6]){1|B<4>,1|P<4>,2|C<3>,2|F<1>,3|H<1>}	C[6](B[6]C[6a]O[6])(C[6]P[6]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2{1|C<3>,2|C<4>,2|F<1>,2|H<1>}	123.0475	0.356	2	123.0475	0.127	2	123.1310	0.084	3	123.1310	0.084	3	121.6244	2.974	8	121.6244	2.974	8
618	466	643	0:SP2_SP2_SP3	B[6]	C[6]	C[6a]	3:4:3:	3:3:4:1:	3:3:3:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6a]-3:B[6]-3:Si-4:H-1:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]SiH)(C[6a]C[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(SiC3)(H)	C[6a](B[6]C[6,6a]C[6])(C[6a]C[6a]H)2	B[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]SiH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(SiC3)(H){1|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]C[6])(C[6a]C[6a]H)2{1|Si<4>,3|H<1>,4|C<3>}	121.1730	0.000	1	121.1730	0.000	1	121.1730	0.000	1	121.1730	0.000	1	121.6244	2.974	8	121.6244	2.974	8
618	466	643	0:SP2_SP2_SP3	B[6]	C[6]	C[6a]	3:4:3:	4:3:1:1:	3:3:3:	C[6]-3:C[6]-4:C[6a]-3:	C[5,6]-4:B[6]-3:H-1:H-1:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(C[6a]C[6a]2)	C[6](C[5,6]C[5,6]C[5]H)(B[6]C[6a]C[6])(H)2	C[6a](C[6a]C[6a]F)2(B[6]C[6]2)	B[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(C[6a]C[6a]2){1|Si<4>,1|C<4>,1|H<1>,2|F<1>,5|C<3>}	C[6](C[5,6]C[5,6]C[5]H)(B[6]C[6a]C[6])(H)2{1|C<4>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]F)2(B[6]C[6]2){1|C<4>,2|F<1>,2|H<1>,3|C<3>}	122.1405	0.185	2	122.1405	0.034	2	122.1405	0.034	2	122.1405	0.034	2	121.6244	2.974	8	121.6244	2.974	8
618	466	643	0:SP2_SP2_SP3	B[6]	C[6]	C[6a]	3:4:4:	3:4:1:1:	3:3:3:	C[6a]-3:C[6]-4:C[6]-4:	B[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)2	C[6](B[6]C[6a]C[6])(C[6]P[6]HH)(H)2	C[6a](C[6a]C[6a]F)2(B[6]C[6]2)	B[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|P<4>,2|C<3>,2|F<1>,4|H<1>}	C[6](B[6]C[6a]C[6])(C[6]P[6]HH)(H)2{1|B<4>,1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]F)2(B[6]C[6]2){1|C<3>,2|C<4>,2|F<1>,4|H<1>}	119.0740	0.240	2	119.0740	0.058	2	119.0740	0.058	2	119.0740	0.058	2	121.6244	2.974	8	121.6244	2.974	8
618	466	643	6:SP2_SP2_SP3	B[6]	C[6]	C[6,6a]	3:4:3:	3:3:4:1:	3:3:3:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6a]-3:B[6]-3:Si-4:H-1:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]SiH)(C[6a]C[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(SiC3)(H)	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6a]C[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]SiH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(SiC3)(H){1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6a]C[6])(C[6a]C[6a]H){1|Si<4>,3|H<1>,5|C<3>}	116.4810	0.000	1	116.4810	0.000	1	116.4810	0.000	1	116.4810	0.000	1	116.4810	0.000	1	116.4810	0.000	1
618	466	670	0:SP2_SP2_SP3	B[6,6]	C[6,6]	Ge	4:4:3:	3:4:4:1:	4:4:3:	C[6,6]-4:C[6,6]-4:Ge-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	Si[4]-4:Si[4]-4:B[6,6]-3:	B[6,6](C[6,6]C[6]2H)2(GeSi[4]2)	C[6,6](B[6,6]C[6,6]Ge)(C[6]C[6]HH)2(H)	Ge(Si[4]C[6a]N[4]2)2(B[6,6]C[6,6]2)	B[6,6](C[6,6]C[6]2H)2(GeSi[4]2){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]Ge)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	Ge(Si[4]C[6a]N[4]2)2(B[6,6]C[6,6]2)	125.3010	0.901	2	125.3010	0.812	2	125.3010	0.812	2	125.3010	0.812	2	125.3010	0.812	2	125.3010	0.812	2
618	466	762	0:SP2_SP2_SP3	B[6,6]	C[6,6]	C[6]	4:4:3:	3:4:4:1:	3:3:3:	C[6,6]-4:C[6,6]-4:C[6]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:N[6]-3:N[6]-3:	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2)	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H)	C[6](B[6,6]C[6,6]2)(N[6]C[5,6]C)2	B[6,6](C[6,6]C[6]2H)2(C[6]N[6]2){6|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C[6])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	C[6](B[6,6]C[6,6]2)(N[6]C[5,6]C)2{3|H<1>,8|C<4>}	123.8135	2.794	4	123.8135	7.804	4	123.8135	7.804	4	123.8135	7.804	4	123.8135	7.804	4	123.8135	7.804	4
618	466	762	6:SP2_SP2_SP3	B[6]	C[6]	C[6]	3:4:3:	4:3:1:1:	3:3:3:	C[6]-3:C[6]-4:C[6a]-3:	C[5,6]-4:B[6]-3:H-1:H-1:	B[6]-3:C[6]-3:C[6a]-3:	B[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(C[6a]C[6a]2)	C[6](C[5,6]C[5,6]C[5]H)(B[6]C[6a]C[6])(H)2	C[6](B[6]C[6a]C[6])(C[6]C[5,6]Si)(C[6a]C[6a]2)	B[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(C[6a]C[6a]2){1|Si<4>,1|C<4>,1|H<1>,2|F<1>,5|C<3>}	C[6](C[5,6]C[5,6]C[5]H)(B[6]C[6a]C[6])(H)2{1|C<4>,2|H<1>,5|C<3>}	C[6](B[6]C[6a]C[6])(C[6]C[5,6]Si)(C[6a]C[6a]2){1|C<4>,2|F<1>,2|H<1>,5|C<3>}	118.5340	0.124	2	118.5340	0.015	2	118.5340	0.015	2	118.5340	0.015	2	117.8420	1.444	3	117.8420	1.444	3
618	466	762	6:SP2_SP2_SP3	B[6]	C[6]	C[6]	4:3:1:	3:3:3:3:	3:3:3:	C[6]-4:C[6]-3:Cl-1:	B[6]-3:C[6a]-3:B[6]-3:C[5]-3:	C[5,6]-3:C[6a]-3:B[6]-3:	B[6](C[6]C[6a]B[6]C[5])(C[6]C[5,6]C[6a])(Cl)	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(B[6]C[6]Cl)	B[6](C[6]C[6a]B[6]C[5])(C[6]C[5,6]C[6a])(Cl){1|Cl<1>,3|C<4>,5|C<3>}	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2){3|C<4>,4|H<1>,6|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(B[6]C[6]Cl){1|B<3>,2|C<4>,4|H<1>,5|C<3>}	116.4580	0.000	1	116.4580	0.000	1	116.4580	0.000	1	116.4580	0.000	1	117.8420	1.444	3	117.8420	1.444	3
618	466	790	0:SP2_SP-NON_SP3	B[6]	C[6]	Cl	4:3:1:	3:3:3:3:	3:	C[6]-4:C[6]-3:Cl-1:	B[6]-3:C[6a]-3:B[6]-3:C[5]-3:	B[6]-3:	B[6](C[6]C[6a]B[6]C[5])(C[6]C[5,6]C[6a])(Cl)	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2)	Cl(B[6]C[6]2)	B[6](C[6]C[6a]B[6]C[5])(C[6]C[5,6]C[6a])(Cl){1|Cl<1>,3|C<4>,5|C<3>}	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2){3|C<4>,4|H<1>,6|C<3>}	Cl(B[6]C[6]2)	121.9810	0.000	1	121.9810	0.000	1	121.9810	0.000	1	121.9810	0.000	1	122.2165	0.111	2	122.2165	0.111	2
618	466	790	0:SP2_SP-NON_SP3	B[6]	C[6]	Cl	4:4:1:	3:3:3:3:	3:	C[5,6]-4:C[6]-4:Cl-1:	B[6]-3:C[6a]-3:B[6]-3:C[5]-3:	B[6]-3:	B[6](C[5,6]C[5,6]C[5]C)(C[6]C[6a]B[6]C[5])(Cl)	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2)	Cl(B[6]C[5,6]C[6])	B[6](C[5,6]C[5,6]C[5]C)(C[6]C[6a]B[6]C[5])(Cl){1|Cl<1>,2|H<1>,3|C<4>,4|C<3>}	C[6](B[6]C[5,6]Cl)(C[6a]C[6a]2)(B[6]C[6]Cl)(C[5]C[5]2){3|C<4>,4|H<1>,6|C<3>}	Cl(B[6]C[5,6]C[6])	122.4520	0.000	1	122.4520	0.000	1	122.4520	0.000	1	122.4520	0.000	1	122.2165	0.111	2	122.2165	0.111	2
618	466	818	0:SP2_SP2_SP3	B[6,6]	C[6,6]	C[5]	4:4:3:	3:4:4:1:	3:3:3:	C[6,6]-4:C[6,6]-4:C[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:N[5]-3:N[5]-3:	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H)	C[5](B[6,6]C[6,6]2)(N[5]C[5]C)2	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2){2|C<3>,4|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	C[5](B[6,6]C[6,6]2)(N[5]C[5]C)2{2|Cl<1>,2|H<1>,4|C<4>}	123.5115	1.747	2	123.5115	3.053	2	123.5115	3.053	2	122.1605	5.093	6	122.1605	5.093	6	122.1605	5.093	6
618	466	818	0:SP2_SP2_SP3	B[6,6]	C[6,6]	C[5]	4:4:3:	3:4:4:1:	3:3:3:	C[6,6]-4:C[6,6]-4:C[5]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	N[5]-3:B[6,6]-3:N[5]-3:	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H)	C[5](N[5]B[6,6]C[5])(B[6,6]C[6,6]2)(N[5]C[5]C)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2){1|B<3>,2|C<3>,3|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C[5])(C[6]C[6]HH)2(H){2|C<4>,2|N<3>,5|H<1>}	C[5](N[5]B[6,6]C[5])(B[6,6]C[6,6]2)(N[5]C[5]C){4|H<1>,6|C<4>}	121.4850	2.376	4	121.4850	5.646	4	121.4850	5.646	4	122.1605	5.093	6	122.1605	5.093	6	122.1605	5.093	6
618	466	856	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N[6]	3:4:4:	3:4:4:1:	3:3:4:	N[6]-3:C[6,6]-4:C[6,6]-4:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6,6]-3:B[6,6]-3:C[6]-4:	B[6,6](N[6]C[6,6]C[6])(C[6,6]C[6]2H)2	C[6,6](B[6,6]C[6,6]N[6])(C[6]C[6]HH)2(H)	N[6](C[6,6]N[6,6]N[6])(B[6,6]C[6,6]2)(C[6]C[6]HH)	B[6,6](N[6]C[6,6]C[6])(C[6,6]C[6]2H)2{10|H<1>,2|N<3>,3|C<4>}	C[6,6](B[6,6]C[6,6]N[6])(C[6]C[6]HH)2(H){1|C<3>,3|C<4>,5|H<1>}	N[6](C[6,6]N[6,6]N[6])(B[6,6]C[6,6]2)(C[6]C[6]HH){4|H<1>,8|C<4>}	123.6350	1.694	2	123.6350	2.870	2	123.6350	2.870	2	123.6350	2.870	2	123.6350	2.870	2	123.6350	2.870	2
618	466	856	6:SP2_SP2_SP3	B[6]	C[6]	N[6]	3:4:2:	3:3:4:1:	3:4:3:	N[6]-3:C[6]-4:O-2:	N[6]-3:B[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:B[6]-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(OB)	C[6](N[6]C[6a]C[6])(B[6]N[6]O)(CC[6a]HH)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(OB){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]O)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	121.0110	0.000	1	121.0110	0.000	1	121.0110	0.000	1	121.6640	0.853	2	119.5849	4.127	9	119.5849	4.127	9
618	466	856	6:SP2_SP2_SP3	B[6]	C[6]	N[6]	3:4:2:	3:3:4:1:	3:4:3:	N[6]-3:C[6]-4:S-2:	N[6]-3:B[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:B[6]-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB)	C[6](N[6]C[6a]C[6])(B[6]N[6]S)(CC[6a]HH)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]S)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]S)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]S){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	122.3170	0.000	1	122.3170	0.000	1	122.3170	0.000	1	121.6640	0.853	2	119.5849	4.127	9	119.5849	4.127	9
618	466	856	6:SP2_SP2_SP3	B[6]	C[6]	N[6]	3:4:3:	3:3:4:1:	3:4:3:	N[6]-3:C[6]-4:N-3:	N[6]-3:B[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:B[6]-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NBN)	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NBN){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	121.0570	0.000	1	121.0570	0.000	1	120.4025	0.857	2	120.4025	0.857	2	119.5849	4.127	9	119.5849	4.127	9
618	466	856	6:SP2_SP2_SP3	B[6]	C[6]	N[6]	3:4:3:	3:3:4:1:	3:4:3:	N[6]-3:C[6]-4:N-3:	N[6]-3:B[6]-3:C-4:H-1:	C[6a]-3:C[6]-4:B[6]-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NC[6a]B)	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NC[6a]B){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	119.7480	0.000	1	119.7480	0.000	1	120.4025	0.857	2	120.4025	0.857	2	119.5849	4.127	9	119.5849	4.127	9
618	466	856	6:SP2_SP2_SP3	B[6]	C[6]	N[6]	4:3:3:	3:3:1:1:	4:3:4:	C[6]-4:N[6]-3:N-3:	B[6]-3:C[6]-3:H-1:H-1:	C[6]-4:B[6]-3:C-4:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	C[6](B[6]N[6]N)(C[6]C[6]H)(H)2	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3)	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<3>,3|H<1>}	C[6](B[6]N[6]N)(C[6]C[6]H)(H)2{1|H<1>,2|C<4>}	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3){1|C<3>,3|H<1>}	119.1365	0.678	2	119.1365	0.460	2	119.1365	0.460	2	119.1365	0.460	2	119.5849	4.127	9	119.5849	4.127	9
618	466	856	6:SP2_SP2_SP3	B[6]	C[6]	N[6]	4:3:3:	4:3:1:1:	3:3:4:	C[6]-4:N[6]-3:N-3:	C[6]-4:B[6]-3:H-1:H-1:	B[6]-3:C[6]-3:C-4:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2	N[6](B[6]C[6]N)(C[6]C[6]H)(CC3)	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2{1|C<3>,1|C<4>,1|H<1>}	N[6](B[6]C[6]N)(C[6]C[6]H)(CC3){1|C<4>,3|H<1>}	116.5800	1.078	2	116.5800	1.161	2	116.5800	1.161	2	116.5800	1.161	2	119.5849	4.127	9	119.5849	4.127	9
618	466	856	6:SP2_SP2_SP3	B[6]	C[6]	N[6]	4:3:3:	4:3:1:1:	4:3:4:	C[6]-4:N[6]-3:N-3:	C[6]-4:B[6]-3:H-1:H-1:	C[6]-4:B[6]-3:C-4:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3)	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2{2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3){1|C<4>,4|H<1>}	120.6980	0.000	1	120.6980	0.000	1	120.6980	0.000	1	120.6980	0.000	1	119.5849	4.127	9	119.5849	4.127	9
618	466	874	6:SP2_SP3_SP3	B[6,6]	C[3x6]	B[6,6]	4:4:3:	3:3:3:1:	4:3:4:4:	C[3x6]-4:B[6,6]-4:N-3:	C[6,6,6a]-3:C[6,6,6a]-3:B[6,6]-3:H-1:	C[3x6]-4:B[6,6]-3:N-4:N-4:	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]NN)(NCC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H)	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCCH)2	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]NN)(NCC){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H){1|C<4>,2|H<1>,2|N<4>,4|C<3>}	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCCH)2{1|H<1>,4|C<3>}	109.0890	0.000	1	109.0890	0.000	1	109.0890	0.000	1	109.0890	0.000	1	109.0890	0.000	1	109.0890	0.000	1
618	466	893	0:SP2_SP2_SP3	B[6]	C[6,6]	O	4:2:2:	4:4:3:1:	3:1:	C[6,6]-4:O[6]-2:O-2:	C[6,6]-4:C[6]-4:B[6]-3:H-1:	B[6]-3:H-1:	B[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(OH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(B[6]O[6]O)(H)	O(B[6]C[6,6]O[6])(H)	B[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(OH){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(B[6]O[6]O)(H){1|C<3>,1|C<4>,5|H<1>}	O(B[6]C[6,6]O[6])(H)	120.1810	0.000	1	120.1810	0.000	1	120.1810	0.000	1	120.1810	0.000	1	120.1810	0.000	1	119.7510	0.143	3
618	466	893	0:SP2_SP2_SP3	B[6]	C[6]	O	3:4:2:	3:3:4:1:	3:3:	N[6]-3:C[6]-4:O-2:	N[6]-3:B[6]-3:C-4:H-1:	B[6]-3:B-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(OB)	C[6](N[6]C[6a]C[6])(B[6]N[6]O)(CC[6a]HH)(H)	O(B[6]C[6]N[6])(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(OB){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]O)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	O(B[6]C[6]N[6])(BC[6a]2)	119.4690	0.000	1	119.4690	0.000	1	119.4690	0.000	1	119.4690	0.000	1	119.5360	0.009	2	119.7510	0.143	3
618	466	893	0:SP2_SP2_SP3	B[6]	C[6]	O	4:2:2:	3:3:3:2:	3:4:	C[6]-4:O[6]-2:O-2:	C[6a]-3:C[6a]-3:B[6]-3:O[6]-2:	B[6]-3:Si-4:	B[6](C[6]C[6a]2O[6])(O[6]C[6])(OSi)	C[6](C[6a]C[6a]2)2(B[6]O[6]O)(O[6]C[6])	O(B[6]C[6]O[6])(SiC3)	B[6](C[6]C[6a]2O[6])(O[6]C[6])(OSi){3|C<4>,4|C<3>}	C[6](C[6a]C[6a]2)2(B[6]O[6]O)(O[6]C[6]){3|C<4>,4|C<3>,4|H<1>}	O(B[6]C[6]O[6])(SiC3)	119.6030	0.000	1	119.6030	0.000	1	119.6030	0.000	1	119.6030	0.000	1	119.5360	0.009	2	119.7510	0.143	3
618	466	897	0:SP2_SP3_SP3	B[6,6]	C[6,6]	O[4]	4:4:3:	3:4:4:1:	3:4:4:	C[6,6]-4:C[6,6]-4:O[4]-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:In[4]-4:In[4]-4:	B[6,6](C[6,6]C[6]2H)2(O[4]In[4]2)	C[6,6](B[6,6]C[6,6]O[4])(C[6]C[6]HH)2(H)	O[4](B[6,6]C[6,6]2)(In[4]O[4]CC)2	B[6,6](C[6,6]C[6]2H)2(O[4]In[4]2){1|O<3>,6|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]O[4])(C[6]C[6]HH)2(H){2|In<4>,2|C<4>,5|H<1>}	O[4](B[6,6]C[6,6]2)(In[4]O[4]CC)2{1|B<3>,2|H<1>,4|C<4>}	123.9165	2.607	2	123.9165	6.797	2	123.9165	6.797	2	123.9165	6.797	2	123.9165	6.797	2	123.9165	6.797	2
618	466	909	0:SP2_SP2_SP3	B[6]	C[6]	S	3:4:2:	3:3:4:1:	3:3:	N[6]-3:C[6]-4:S-2:	N[6]-3:B[6]-3:C-4:H-1:	B[6]-3:B-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB)	C[6](N[6]C[6a]C[6])(B[6]N[6]S)(CC[6a]HH)(H)	S(B[6]C[6]N[6])(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]S)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	S(B[6]C[6]N[6])(BC[6a]2)	118.2900	0.000	1	118.2900	0.000	1	118.2900	0.000	1	118.2900	0.000	1	118.2900	0.000	1	118.2900	0.000	1
618	466	930	0:SP2_SP2_SP3	B[6,6]	C[6,6]	C	4:4:3:	3:4:4:1:	3:4:3:	C[6,6]-4:C[6,6]-4:C-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[5]-4:C[5]-3:	B[6,6](C[6,6]C[6]2H)2(CC[5]2)	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H)	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	B[6,6](C[6,6]C[6]2H)2(CC[5]2){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]C)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	125.8840	0.098	2	125.8840	0.010	2	125.8840	0.010	2	125.8840	0.010	2	125.8840	0.010	2	125.8840	0.010	2
618	466	941	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N	4:4:2:	3:4:4:1:	3:4:	C[6,6]-4:C[6,6]-4:N-2:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:P-4:	B[6,6](C[6,6]C[6]2H)2(NP)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	N(B[6,6]C[6,6]2)(PC[6a]3)	B[6,6](C[6,6]C[6]2H)2(NP){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	N(B[6,6]C[6,6]2)(PC[6a]3)	124.8700	5.371	2	124.8700	28.850	2	124.8700	28.850	2	124.8700	28.850	2	124.8700	28.850	2	124.8700	28.850	2
618	466	956	0:SP2_SP2_SP3	B[6,6]	C[3x6]	N	4:3:3:	3:3:3:1:	3:4:4:	C[3x6]-4:B[6,6]-3:N-3:	C[6,6,6a]-3:C[6,6,6a]-3:B[6,6]-3:H-1:	B[6,6]-3:C-4:C-4:	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H)	N(B[6,6]B[6,6]C[3x6])(CH3)2	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N(B[6,6]B[6,6]C[3x6])(CH3)2	121.1113	0.192	3	121.1113	0.037	3	121.1113	0.037	3	121.1113	0.037	3	120.9608	0.115	4	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6,6]	C[3x6]	N	4:4:3:	3:3:3:1:	3:4:4:	C[3x6]-4:B[6,6]-4:N-3:	C[6,6,6a]-3:C[6,6,6a]-3:B[6,6]-3:H-1:	B[6,6]-3:C-4:C-4:	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]NN)(NCC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H)	N(B[6,6]B[6,6]C[3x6])(CH3)2	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]NN)(NCC){1|H<1>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(B[6,6]B[6,6]N)(H){1|C<4>,2|H<1>,2|N<4>,4|C<3>}	N(B[6,6]B[6,6]C[3x6])(CH3)2	120.5090	0.000	1	120.5090	0.000	1	120.5090	0.000	1	120.5090	0.000	1	120.9608	0.115	4	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N	4:4:3:	3:4:4:1:	3:3:3:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[6a]-3:C-3:	B[6,6](C[6,6]C[6]2H)2(NC[6a]C)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	N(B[6,6]C[6,6]2)(C[6a]C[6a]2)(CHN)	B[6,6](C[6,6]C[6]2H)2(NC[6a]C){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	N(B[6,6]C[6,6]2)(C[6a]C[6a]2)(CHN)	124.2235	0.957	2	124.2235	0.915	2	124.2235	0.915	2	124.2235	0.915	2	124.3860	1.953	8	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N	4:4:3:	3:4:4:1:	3:3:4:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[4]-3:C-4:	B[6,6](C[6,6]C[6]2H)2(NC[4]C)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	N(B[6,6]C[6,6]2)(C[4]N[4]2)(CCCH)	B[6,6](C[6,6]C[6]2H)2(NC[4]C){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	N(B[6,6]C[6,6]2)(C[4]N[4]2)(CCCH)	124.9420	1.797	2	124.9420	3.231	2	124.9420	3.231	2	124.7570	2.198	4	124.3860	1.953	8	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N	4:4:3:	3:4:4:1:	3:3:4:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:C[5a]-3:C-4:	B[6,6](C[6,6]C[6]2H)2(NC[5a]C)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	B[6,6](C[6,6]C[6]2H)2(NC[5a]C){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	124.5720	1.796	2	124.5720	3.226	2	124.5720	3.226	2	124.7570	2.198	4	124.3860	1.953	8	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6,6]	C[6,6]	N	4:4:3:	3:4:4:1:	3:4:4:	C[6,6]-4:C[6,6]-4:N-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:P-4:C-4:	B[6,6](C[6,6]C[6]2H)2(NCP)	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H)	N(B[6,6]C[6,6]2)(PC[6a]3)(CH3)	B[6,6](C[6,6]C[6]2H)2(NCP){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]N)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	N(B[6,6]C[6,6]2)(PC[6a]3)(CH3)	123.8065	2.211	2	123.8065	4.889	2	123.8065	4.889	2	123.8065	4.889	2	124.3860	1.953	8	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6]	C[6]	N	3:4:3:	3:3:4:1:	3:3:2:	N[6]-3:C[6]-4:N-3:	N[6]-3:B[6]-3:C-4:H-1:	B[6]-3:B-3:N-2:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NBN)	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H)	N(B[6]C[6]N[6])(BC[6a]2)(NN)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NBN){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	N(B[6]C[6]N[6])(BC[6a]2)(NN)	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	118.1889	2.980	7	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6]	C[6]	N	3:4:3:	3:3:4:1:	3:3:3:	N[6]-3:C[6]-4:N-3:	N[6]-3:B[6]-3:C-4:H-1:	B[6]-3:C[6a]-3:B-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NC[6a]B)	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H)	N(B[6]C[6]N[6])(C[6a]C[6a]2)(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NC[6a]B){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6a]C[6])(B[6]N[6]N)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)(BC[6a]2)	119.0820	0.000	1	119.0820	0.000	1	119.0820	0.000	1	119.0820	0.000	1	118.1889	2.980	7	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6]	C[6]	N	4:3:3:	3:3:1:1:	3:3:3:	C[6]-4:N[6]-3:N-3:	B[6]-3:C[6]-3:H-1:H-1:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	C[6](B[6]N[6]N)(C[6]C[6]H)(H)2	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<3>,3|H<1>}	C[6](B[6]N[6]N)(C[6]C[6]H)(H)2{1|H<1>,2|C<4>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	117.3065	0.238	2	117.3065	0.057	2	117.3065	0.057	2	117.3065	0.057	2	118.1889	2.980	7	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6]	C[6]	N	4:3:3:	4:3:1:1:	3:3:3:	C[6]-4:N[6]-3:N-3:	C[6]-4:B[6]-3:H-1:H-1:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2{1|C<3>,1|C<4>,1|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	120.0880	1.749	2	118.7420	6.965	3	118.7420	6.965	3	118.7420	6.965	3	118.1889	2.980	7	121.3817	9.787	19
618	466	956	0:SP2_SP2_SP3	B[6]	C[6]	N	4:3:3:	4:3:1:1:	3:3:3:	C[6]-4:N[6]-3:N-3:	C[6]-4:B[6]-3:H-1:H-1:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(B[6]N[6]N)(H)2{2|C<4>,2|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	116.0500	0.000	1	118.7420	6.965	3	118.7420	6.965	3	118.7420	6.965	3	118.1889	2.980	7	121.3817	9.787	19
618	466	979	0:SP2_SP2_SP3	B[6,6]	C[6,6]	Si	4:4:3:	3:4:4:1:	3:3:4:	C[6,6]-4:C[6,6]-4:Si-3:	B[6,6]-3:C[6]-4:C[6]-4:H-1:	B[6,6]-3:Si-3:Si-4:	B[6,6](C[6,6]C[6]2H)2(SiSi2)	C[6,6](B[6,6]C[6,6]Si)(C[6]C[6]HH)2(H)	Si(B[6,6]C[6,6]2)(SiSiH)(SiC3)	B[6,6](C[6,6]C[6]2H)2(SiSi2){2|C<4>,8|H<1>}	C[6,6](B[6,6]C[6,6]Si)(C[6]C[6]HH)2(H){2|C<4>,5|H<1>}	Si(B[6,6]C[6,6]2)(SiSiH)(SiC3)	124.2810	3.709	2	124.2810	13.760	2	124.2810	13.760	2	124.2810	13.760	2	124.2810	13.760	2	124.2810	13.760	2
618	474	622	0:SP2_SP2_SP3	B[6]	C[5]	O[6]	4:2:2:	3:4:3:3:	3:4:	C[5]-4:O[6]-2:O[6]-2:	N[5]-3:C[5]-4:B[6]-3:B[6]-3:	B[6]-3:C[6]-4:	B[6](C[5]B[6]C[5]N[5])(O[6]C[6])2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[6]O[6]2)2	O[6](B[6]C[5]O[6])(C[6]C[6]HH)	B[6](C[5]B[6]C[5]N[5])(O[6]C[6])2{1|C<3>,2|O<2>,4|H<1>,5|C<4>}	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[6]O[6]2)2{2|C<3>,2|H<1>,6|C<4>}	O[6](B[6]C[5]O[6])(C[6]C[6]HH){1|B<3>,1|N<3>,4|C<4>}	119.0860	2.933	4	119.0860	8.601	4	119.0860	8.601	4	119.0860	8.601	4	119.0860	8.601	4	119.0860	8.601	4
618	474	790	0:SP2_SP-NON_SP3	B[6]	C[5,6]	Cl	4:4:1:	3:4:3:3:	3:	C[5,6]-4:C[6]-4:Cl-1:	C[5,6]-3:C[5]-4:B[6]-3:C-3:	B[6]-3:	B[6](C[5,6]C[5,6]C[5]C)(C[6]C[6a]B[6]C[5])(Cl)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(B[6]C[6]Cl)(CC[6a]C)	Cl(B[6]C[5,6]C[6])	B[6](C[5,6]C[5,6]C[5]C)(C[6]C[6a]B[6]C[5])(Cl){1|Cl<1>,2|H<1>,3|C<4>,4|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(B[6]C[6]Cl)(CC[6a]C){1|B<3>,3|C<3>,4|H<1>}	Cl(B[6]C[5,6]C[6])	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1
618	490	622	0:SP2_SP2_SP3	B[6]	C	O[6]	2:2:4:	3:3:1:1:	4:3:	O[6]-2:O[6]-2:C-4:	B[6]-3:C-3:H-1:H-1:	C[6]-4:B[6]-3:	B[6](O[6]C[6])2(CCHH)	C(B[6]O[6]2)(CCC)(H)2	O[6](C[6]C[6]HH)(B[6]O[6]C)	B[6](O[6]C[6])2(CCHH){1|C<4>,4|H<1>}	C(B[6]O[6]2)(CCC)(H)2	O[6](C[6]C[6]HH)(B[6]O[6]C){3|C<4>}	118.5507	0.503	4	118.5507	0.253	4	118.5507	0.253	4	118.5507	0.253	4	118.6433	0.495	6	118.6433	0.495	6
618	490	622	0:SP2_SP2_SP3	B[6]	C	O[6]	2:2:4:	4:4:3:3:	4:3:	O[6]-2:O[6]-2:C-4:	C[6]-4:C[6]-4:B[6]-3:C-3:	C[6]-4:B[6]-3:	B[6](O[6]C[6])2(CC[6]2C)	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	O[6](C[6]C[6]HH)(B[6]O[6]C)	B[6](O[6]C[6])2(CC[6]2C){1|C<4>,4|H<1>}	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	O[6](C[6]C[6]HH)(B[6]O[6]C){3|C<4>}	118.8285	1.269	2	118.8285	1.611	2	118.8285	1.611	2	118.8285	1.611	2	118.6433	0.495	6	118.6433	0.495	6
618	490	643	0:SP2_SP2_SP3	B[6]	C	C[6,6a]	3:3:4:	3:1:1:1:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C-4:	B[6]-3:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(CH3)	C(B[6]C[6,6a]2)(H)3	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]C)	B[6](C[6,6a]C[6,6a]C[6a])2(CH3){1|B<3>,2|H<1>,4|C<3>}	C(B[6]C[6,6a]2)(H)3	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]C){1|C<4>,1|H<1>,4|C<3>}	120.6720	1.816	2	120.6720	3.297	2	120.6720	3.297	2	120.6720	3.297	2	120.6010	1.469	4	120.6010	1.469	4
618	490	643	0:SP2_SP2_SP3	B[6]	C	C[6,6a]	3:3:4:	3:4:1:1:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C-4:	B[6]-3:C-4:H-1:H-1:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(CCHH)	C(B[6]C[6,6a]2)(CH3)(H)2	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C)(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(CCHH){1|B<3>,2|H<1>,4|C<3>}	C(B[6]C[6,6a]2)(CH3)(H)2	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	120.5300	1.044	2	120.5300	1.089	2	120.5300	1.089	2	120.5300	1.089	2	120.6010	1.469	4	120.6010	1.469	4
618	490	762	0:SP2_SP2_SP3	B[6]	C	C[6]	3:3:4:	3:1:1:1:	3:3:1:	N[6]-3:C[6]-3:C-4:	B[6]-3:H-1:H-1:H-1:	C[6]-3:B[6]-3:H-1:	B[6](N[6]C[6,6]H)(C[6]C[6]H)(CH3)	C(B[6]C[6]N[6])(H)3	C[6](C[6]C[6,6]H)(B[6]N[6]C)(H)	B[6](N[6]C[6,6]H)(C[6]C[6]H)(CH3){1|Cr<9>,1|H<1>,2|C<4>}	C(B[6]C[6]N[6])(H)3	C[6](C[6]C[6,6]H)(B[6]N[6]C)(H){1|Cr<9>,1|H<1>,2|C<4>}	127.1465	0.019	2	127.1465	0.000	2	127.1465	0.000	2	127.1465	0.000	2	127.1465	0.000	2	127.1465	0.000	2
618	490	856	0:SP2_SP2_SP3	B[6]	C	N[6]	3:3:4:	3:1:1:1:	3:3:3:	N[6]-3:N[6]-3:C-4:	B[6]-3:H-1:H-1:H-1:	B[6]-3:C[6a]-3:B[6]-3:	B[6](N[6]C[6a]B[6])(N[6]C[6,6]H)(CH3)	C(B[6]N[6]2)(H)3	N[6](B[6]C[6,6]C)(C[6a]C[6a]2)(B[6]N[6]C)	B[6](N[6]C[6a]B[6])(N[6]C[6,6]H)(CH3){1|Cr<9>,2|C<3>,3|C<4>}	C(B[6]N[6]2)(H)3	N[6](B[6]C[6,6]C)(C[6a]C[6a]2)(B[6]N[6]C){1|Cr<9>,2|C<3>,2|H<1>,3|C<4>}	122.3925	0.008	2	122.3925	0.000	2	122.3925	0.000	2	122.3925	0.000	2	121.0703	4.262	8	121.0703	4.262	8
618	490	856	0:SP2_SP2_SP3	B[6]	C	N[6]	3:3:4:	3:1:1:1:	4:3:1:	N[6]-3:C[6]-3:C-4:	B[6]-3:H-1:H-1:H-1:	C[6,6]-4:B[6]-3:H-1:	B[6](N[6]C[6,6]H)(C[6]C[6]H)(CH3)	C(B[6]C[6]N[6])(H)3	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]C[6]C)(H)	B[6](N[6]C[6,6]H)(C[6]C[6]H)(CH3){1|Cr<9>,1|H<1>,2|C<4>}	C(B[6]C[6]N[6])(H)3	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]C[6]C)(H){1|C<3>,2|C<4>,2|H<1>}	118.2335	0.163	2	118.2335	0.027	2	118.2335	0.027	2	119.3410	1.729	4	121.0703	4.262	8	121.0703	4.262	8
618	490	856	0:SP2_SP2_SP3	B[6]	C	N[6]	3:3:4:	3:1:1:1:	4:3:1:	N[6]-3:N[6]-3:C-4:	B[6]-3:H-1:H-1:H-1:	C[6,6]-4:B[6]-3:H-1:	B[6](N[6]C[6a]B[6])(N[6]C[6,6]H)(CH3)	C(B[6]N[6]2)(H)3	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]N[6]C)(H)	B[6](N[6]C[6a]B[6])(N[6]C[6,6]H)(CH3){1|Cr<9>,2|C<3>,3|C<4>}	C(B[6]N[6]2)(H)3	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]N[6]C)(H){1|B<3>,1|C<3>,3|C<4>}	120.4485	0.503	2	120.4485	0.253	2	120.4485	0.253	2	119.3410	1.729	4	121.0703	4.262	8	121.0703	4.262	8
618	490	856	0:SP2_SP2_SP3	B[6]	C	N[6]	4:3:4:	3:1:1:1:	3:3:3:	C[6,6]-4:N[6]-3:C-4:	B[6]-3:H-1:H-1:H-1:	B[6]-3:C[6a]-3:B[6]-3:	B[6](C[6,6]C[6,6]C[6]Cr)(N[6]C[6a]B[6])(CH3)	C(B[6]C[6,6]N[6])(H)3	N[6](B[6]C[6,6]C)(C[6a]C[6a]2)(B[6]N[6]C)	B[6](C[6,6]C[6,6]C[6]Cr)(N[6]C[6a]B[6])(CH3){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C(B[6]C[6,6]N[6])(H)3	N[6](B[6]C[6,6]C)(C[6a]C[6a]2)(B[6]N[6]C){1|Cr<9>,2|C<3>,2|H<1>,3|C<4>}	123.2065	0.254	2	123.2065	0.064	2	123.2065	0.064	2	123.2065	0.064	2	121.0703	4.262	8	121.0703	4.262	8
618	542	542	0:SP2_SP2_SP2	B[6]	N[5,6]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5a,6]-3:N[5,6]-3:N[5]-3:	C[5,6a]-3:B[6]-3:C[5,6]-3:	C[5,6a]-3:B[6]-3:C[5]-3:	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C[5])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5])(C[5,6]S[5]S[6])	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5,6])(C[5]S[5]S)	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C[5]){1|S<1>,4|S<2>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5])(C[5,6]S[5]S[6]){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5,6])(C[5]S[5]S){1|H<1>,6|C<3>}	110.3005	0.132	2	110.3005	0.017	2	110.3005	0.017	2	110.3005	0.017	2	110.3005	0.017	2	110.3005	0.017	2
618	542	542	6:SP2_SP2_SP2	B[3x6]	N[5,6,6]	N[5,6,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:	B[3x6]-3:N[5,6,6]-3:C[5]-3:	B[3x6]-3:N[5,6,6]-3:C[5]-3:	B[3x6](N[5a,6,6]N[5a,6,6]C[5a])(N[5,6,6]N[5,6,6]C[5])2	N[5,6,6](B[3x6]N[5a,6,6]N[5,6,6])(N[5,6,6]B[3x6]C[5])(C[5]C[5]C)	N[5,6,6](B[3x6]N[5a,6,6]N[5,6,6])(N[5,6,6]B[3x6]C[5])(C[5]C[5]C)	B[3x6](N[5a,6,6]N[5a,6,6]C[5a])(N[5,6,6]N[5,6,6]C[5])2{1|B<3>,3|C<4>,6|C<3>}	N[5,6,6](B[3x6]N[5a,6,6]N[5,6,6])(N[5,6,6]B[3x6]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,6,6](B[3x6]N[5a,6,6]N[5,6,6])(N[5,6,6]B[3x6]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	103.4785	0.162	2	103.4785	0.026	2	103.4785	0.026	2	103.4785	0.026	2	103.4785	0.026	2	103.4785	0.026	2
618	542	643	6:SP2_SP2_SP2	B[6]	N[5,6]	C[6,6a]	3:3:2:	4:3:3:	3:3:3:	C[6,6a]-3:N[5,6]-3:O-2:	C[5,6,6]-4:B[6]-3:N[5]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(OH)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]O)(N[5]B[5]H)	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]O)(C[6a]C[6a]2)	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(OH){1|B<3>,1|H<1>,2|C<4>,4|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]O)(N[5]B[5]H){1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	114.6820	0.000	1	114.6820	0.000	1	114.6820	0.000	1	114.6820	0.000	1	116.4613	2.971	3	116.4613	2.971	3
618	542	643	6:SP2_SP2_SP2	B[6]	N[5,6]	C[6,6a]	3:3:3:	4:3:2:	3:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:	C[5,6,6]-4:B[6]-3:N[5]-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5])	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2)	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2){1|B<3>,4|C<4>,6|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]){1|H<1>,2|N<3>,5|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,2|N<3>,4|C<3>}	118.1230	0.000	1	118.1230	0.000	1	118.1230	0.000	1	118.1230	0.000	1	116.4613	2.971	3	116.4613	2.971	3
618	542	643	6:SP2_SP2_SP2	B[6]	N[5,6]	C[6,6a]	3:3:3:	4:3:3:	3:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:	C[5,6,6]-4:B[6]-3:N[5]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]H)	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2)	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2){1|B<3>,1|H<1>,4|C<4>,6|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]H){1|H<1>,2|N<3>,5|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|N<3>,4|C<3>}	116.5790	0.000	1	116.5790	0.000	1	116.5790	0.000	1	116.5790	0.000	1	116.4613	2.971	3	116.4613	2.971	3
618	542	813	0:SP2_SP2_SP2	B[6]	N[5]	N[5a,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6]-3:N[5,6]-3:N[5]-3:	C[5,6a]-3:B[6]-3:C[5]-3:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5,6])(C[5]S[5]S)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5])	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C[5]){1|S<1>,4|S<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5,6])(C[5]S[5]S){1|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5]){1|H<1>,6|C<3>}	110.8425	1.036	2	110.8425	1.073	2	110.8425	1.073	2	110.8425	1.073	2	110.8425	1.073	2	110.8425	1.073	2
618	542	813	6:SP2_SP2_SP2	B[3x6]	N[5,6,6]	N[5a,6,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:	B[3x6]-3:N[5,6,6]-3:C[5]-3:	N[5a,6,6]-3:B[3x6]-3:C[5a]-3:	B[3x6](N[5a,6,6]N[5a,6,6]C[5a])(N[5,6,6]N[5,6,6]C[5])2	N[5,6,6](B[3x6]N[5a,6,6]N[5,6,6])(N[5,6,6]B[3x6]C[5])(C[5]C[5]C)	N[5a,6,6](N[5a,6,6]B[3x6]C[5a])(B[3x6]N[5,6,6]2)(C[5a]C[5a]C)	B[3x6](N[5a,6,6]N[5a,6,6]C[5a])(N[5,6,6]N[5,6,6]C[5])2{1|B<3>,3|C<4>,6|C<3>}	N[5,6,6](B[3x6]N[5a,6,6]N[5,6,6])(N[5,6,6]B[3x6]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5a,6,6](N[5a,6,6]B[3x6]C[5a])(B[3x6]N[5,6,6]2)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	103.2945	0.276	4	103.2945	0.076	4	103.2945	0.076	4	103.2945	0.076	4	103.2945	0.076	4	105.0547	7.492	6
618	542	813	6:SP2_SP2_SP2	B[6]	N[5,6]	N[5a,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6]-3:N[5,6]-3:N[5]-3:	C[5,6a]-3:B[6]-3:C[5,6]-3:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C[5])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5])(C[5,6]S[5]S[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5])	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C[5]){1|S<1>,4|S<2>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5])(C[5,6]S[5]S[6]){1|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]S[5a]S[6])(B[6]N[5,6]N[5]){1|H<1>,6|C<3>}	108.5750	0.229	2	108.5750	0.052	2	108.5750	0.052	2	108.5750	0.052	2	108.5750	0.052	2	105.0547	7.492	6
618	542	818	0:SP2_SP2_SP2	B[6]	N[5,6]	C[5]	3:3:3:	4:3:2:	3:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:	C[5,6,6]-4:B[6]-3:N[5]-2:	B[6]-3:N[5]-3:N[5]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5])	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2){1|B<3>,4|C<4>,6|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]){1|H<1>,2|N<3>,5|C<3>}	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2{1|N<2>,2|C<3>,3|C<4>}	115.3670	0.000	1	115.3670	0.000	1	115.3670	0.000	1	115.3670	0.000	1	115.1025	0.140	2	115.1025	0.140	2
618	542	818	0:SP2_SP2_SP2	B[6]	N[5,6]	C[5]	3:3:3:	4:3:3:	3:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:	C[5,6,6]-4:B[6]-3:N[5]-3:	B[6]-3:N[5]-3:N[5]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]H)	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2){1|B<3>,1|H<1>,4|C<4>,6|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]H){1|H<1>,2|N<3>,5|C<3>}	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2{1|N<3>,2|C<3>,3|C<4>}	114.8380	0.000	1	114.8380	0.000	1	114.8380	0.000	1	114.8380	0.000	1	115.1025	0.140	2	115.1025	0.140	2
618	542	893	0:SP2_SP2_SP2	B[6]	N[5,6]	O	3:3:2:	4:3:3:	3:1:	C[6,6a]-3:N[5,6]-3:O-2:	C[5,6,6]-4:B[6]-3:N[5]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(OH)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]O)(N[5]B[5]H)	O(B[6]C[6,6a]N[5,6])(H)	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(OH){1|B<3>,1|H<1>,2|C<4>,4|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]O)(N[5]B[5]H){1|H<1>,5|C<3>}	O(B[6]C[6,6a]N[5,6])(H)	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1
618	618	622	0:SP2_SP2_SP2	B[6]	B[6]	O[6]	3:2:2:	3:2:2:	3:4:	B[6]-3:O[6]-2:O[6]-2:	B[6]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6](B[6]O[6]2)(O[6]C[6])2	B[6](B[6]O[6]2)(O[6]C[6])2	O[6](B[6]B[6]O[6])(C[6]C[6]HH)	B[6](B[6]O[6]2)(O[6]C[6])2{3|C<4>,4|H<1>}	B[6](B[6]O[6]2)(O[6]C[6])2{3|C<4>,4|H<1>}	O[6](B[6]B[6]O[6])(C[6]C[6]HH){2|O<2>,3|C<4>}	118.8019	0.543	8	118.8019	0.295	8	118.8019	0.295	8	118.8019	0.295	8	118.8019	0.295	8	118.8019	0.295	8
618	618	643	0:SP2_SP2_SP2	B[6]	B[6]	C[6a]	3:3:4:	3:3:4:	3:3:3:	B[6]-3:C[6a]-3:P[6]-4:	B[6]-3:C[6a]-3:P[6]-4:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC)	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC)	C[6a](B[6]B[6]P[6])(C[6a]C[6a]C)2	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC){2|H<1>,4|C<3>,5|C<4>}	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC){2|H<1>,4|C<3>,5|C<4>}	C[6a](B[6]B[6]P[6])(C[6a]C[6a]C)2{1|P<4>,2|C<3>,2|H<1>,3|C<4>}	130.5030	2.613	2	130.5030	6.830	2	130.5030	6.830	2	130.5030	6.830	2	130.5030	6.830	2	130.5030	6.830	2
618	618	727	6:SP2_SP2_SP2	B[6]	B[6]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:B[6]-3:N-3:	C[5a,6]-3:B[6]-3:N-3:	C[5a,6]-3:C[5a]-3:B[6]-3:	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC)	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(B[6]B[6]N)	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC){1|H<1>,1|S<2>,3|C<3>}	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC){1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(B[6]B[6]N){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	111.0100	0.284	2	111.0100	0.081	2	111.0100	0.081	2	111.0100	0.081	2	111.0100	0.081	2	111.0100	0.081	2
618	618	849	6:SP2_SP2_SP3	B[6]	B[6]	P[6]	3:3:4:	3:3:4:	3:4:4:4:	B[6]-3:C[6a]-3:P[6]-4:	B[6]-3:C[6a]-3:P[6]-4:	B[6]-3:C[6]-4:C-4:C-4:	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC)	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC)	P[6](B[6]C[6a]B[6])(C[6]C[6]HH)(CH3)2	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC){2|H<1>,4|C<3>,5|C<4>}	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC){2|H<1>,4|C<3>,5|C<4>}	P[6](B[6]C[6a]B[6])(C[6]C[6]HH)(CH3)2{1|P<4>,2|H<1>,3|C<3>}	118.2310	0.634	2	118.2310	0.401	2	118.2310	0.401	2	118.2310	0.401	2	118.2310	0.401	2	118.2310	0.401	2
618	618	856	6:SP2_SP2_SP2	B[6]	B[6]	N[6,6]	3:3:3:	3:3:3:	3:3:3:	N[6,6]-3:B[6]-3:N-3:	N[6,6a]-3:B[6]-3:N-3:	C[6,6a]-3:B[3x6]-3:B[6]-3:	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC)	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC)	N[6,6](C[6,6a]C[6,6a,6a]C[6a])(B[3x6]B[6,6,6a]N[6,6])(B[6]B[6]N)	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N[6,6](C[6,6a]C[6,6a,6a]C[6a])(B[3x6]B[6,6,6a]N[6,6])(B[6]B[6]N){1|B<3>,1|H<1>,3|C<3>,3|N<3>}	112.5880	0.000	1	112.5880	0.000	1	112.5880	0.000	1	112.5880	0.000	1	112.5880	0.000	1	113.5927	0.860	3
618	618	856	6:SP2_SP2_SP2	B[6]	B[6]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:B[6]-3:N-3:	N[6]-3:B[6]-3:N-3:	C[6a]-3:B[6]-3:B[6]-3:	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC)	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC)	N[6](C[6a]C[6a]2)(B[6]B[6]N)2	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N[6](C[6a]C[6a]2)(B[6]B[6]N)2{2|C<3>,2|H<1>,3|N<3>}	114.0950	0.454	2	114.0950	0.206	2	114.0950	0.206	2	114.0950	0.206	2	114.0950	0.206	2	113.5927	0.860	3
618	618	956	0:SP2_SP2_SP2	B[6,6]	B[6,6]	N	4:3:3:	4:3:3:	3:4:4:	C[3x6]-4:B[6,6]-3:N-3:	C[3x6]-4:B[6,6]-3:N-3:	B[6,6]-3:C-4:C-4:	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC)	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC)	N(B[6,6]B[6,6]C[3x6])(CH3)2	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC){1|H<1>,4|C<3>}	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCC){1|H<1>,4|C<3>}	N(B[6,6]B[6,6]C[3x6])(CH3)2	130.9147	0.645	3	130.9147	0.416	3	130.9147	0.416	3	130.9147	0.416	3	130.9147	0.416	3	126.5996	12.111	9
618	618	956	0:SP2_SP2_SP2	B[6]	B[6]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6]-3:B[6]-3:N-3:	C[5a,6]-3:B[6]-3:N-3:	B[6]-3:C-4:C-4:	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC)	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC)	N(B[6]C[5a,6]B[6])(CH3)2	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC){1|H<1>,1|S<2>,3|C<3>}	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC){1|H<1>,1|S<2>,3|C<3>}	N(B[6]C[5a,6]B[6])(CH3)2	125.7340	0.440	2	125.7340	0.193	2	125.7340	0.193	2	124.4420	2.453	6	124.4420	2.453	6	126.5996	12.111	9
618	618	956	0:SP2_SP2_SP2	B[6]	B[6]	N	3:3:3:	3:3:3:	3:4:4:	N[6,6]-3:B[6]-3:N-3:	N[6,6a]-3:B[6]-3:N-3:	B[6]-3:C-4:C-4:	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC)	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC)	N(B[6]N[6,6]B[6])(CH3)2	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N(B[6]N[6,6]B[6])(CH3)2	124.6430	0.000	1	124.6430	0.000	1	124.6430	0.000	1	124.4420	2.453	6	124.4420	2.453	6	126.5996	12.111	9
618	618	956	0:SP2_SP2_SP2	B[6]	B[6]	N	3:3:3:	3:3:3:	3:4:4:	N[6,6a]-3:B[6]-3:N-3:	N[6,6]-3:B[6]-3:N-3:	B[6]-3:C-4:C-4:	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC)	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC)	N(B[6]N[6,6a]B[6])(CH3)2	B[6](N[6,6a]B[6,6,6a]C[6a,6a])(B[6]N[6,6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N(B[6]N[6,6a]B[6])(CH3)2	125.4970	0.000	1	125.4970	0.000	1	125.4970	0.000	1	124.4420	2.453	6	124.4420	2.453	6	126.5996	12.111	9
618	618	956	0:SP2_SP2_SP2	B[6]	B[6]	N	3:3:3:	3:3:3:	3:4:4:	N[6]-3:B[6]-3:N-3:	N[6]-3:B[6]-3:N-3:	B[6]-3:C-4:C-4:	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC)	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC)	N(B[6]B[6]N[6])(CH3)2	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N(B[6]B[6]N[6])(CH3)2	122.5220	0.457	2	122.5220	0.209	2	122.5220	0.209	2	124.4420	2.453	6	124.4420	2.453	6	126.5996	12.111	9
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	3:3:	O[6]-2:O[6]-2:O-2:	B[6]-4:B[6]-3:	B[6]-3:B[6]-3:	B[6](O[6]B[6])2(OH)	O[6](B[6]O[6]OO)(B[6]O[6]O)	O[6](B[6]O[6]O)2	B[6](O[6]B[6])2(OH){1|O<3>,3|O<2>}	O[6](B[6]O[6]OO)(B[6]O[6]O){1|Mg<7>,1|B<3>}	O[6](B[6]O[6]O)2{1|Mg<7>,1|B<4>}	121.9380	0.718	2	121.9380	0.516	2	121.9380	0.516	2	121.9380	0.516	2	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6,6]-4:B[6]-3:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O)	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O)	B[6](O[6]B[6,6])2(OH){2|O<2>,3|O<3>}	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O){1|B<3>,2|B<4>}	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O){1|B<3>,2|B<4>}	122.5303	0.308	3	122.3468	0.199	5	122.3966	0.176	12	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6,6]-4:B[6]-3:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O)	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O)	B[6](O[6]B[6,6])2(OH){2|O<3>,3|O<2>}	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O){1|B<3>,2|B<4>}	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O){1|B<3>,2|B<4>}	122.0715	0.595	2	122.3468	0.199	5	122.3966	0.176	12	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6,6]-4:B[6]-3:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O)	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O)	B[6](O[6]B[6,6])2(OH){1|O<3>,4|O<2>}	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O){1|Zn<4>,1|B<3>,1|B<4>}	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O){1|Zn<4>,1|B<3>,1|B<4>}	122.7635	0.695	2	122.4321	0.187	7	122.3966	0.176	12	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6,6]-4:B[6]-3:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O)	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O)	B[6](O[6]B[6,6])2(OH){5|O<2>}	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O){1|B<3>,1|B<4>}	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O){1|B<3>,1|B<4>}	122.2996	0.289	5	122.4321	0.187	7	122.3966	0.176	12	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6,6a]-4:B[6]-3:	B[6,6]-4:B[6]-3:	B[6](O[6]B[6,6a])(O[6]B[6,6])(OH)	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O)	O[6](B[6,6]O[6]3)(B[6]O[6]O)	B[6](O[6]B[6,6a])(O[6]B[6,6])(OH){5|O<2>}	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O){1|B<4>,2|B<3>}	O[6](B[6,6]O[6]3)(B[6]O[6]O){1|B<3>,2|B<4>}	123.0445	1.080	2	123.0445	1.166	2	123.0445	1.166	2	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6,6a]-4:B[6]-3:	B[6,6a]-4:B[6]-3:	B[6](O[6]B[6,6a])2(OH)	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O)	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O)	B[6](O[6]B[6,6a])2(OH){5|O<2>}	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O){1|B<4>,2|B<3>}	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O){1|B<4>,2|B<3>}	121.4653	0.477	3	121.4653	0.227	3	121.4653	0.227	3	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6]-4:B[6]-3:	B[6]-4:B[6]-3:	B[6](O[6]B[6])2(OH)	O[6](B[6]C[6]O[6]O)(B[6]O[6]O)	O[6](B[6]C[6]O[6]O)(B[6]O[6]O)	B[6](O[6]B[6])2(OH){1|O<3>,2|C<3>,2|O<2>}	O[6](B[6]C[6]O[6]O)(B[6]O[6]O){1|Ir<8>,1|B<4>,1|C<3>,1|N<3>}	O[6](B[6]C[6]O[6]O)(B[6]O[6]O){1|Ir<8>,1|B<4>,1|C<3>,1|N<3>}	123.9760	0.000	1	123.9760	0.000	1	123.0610	1.674	2	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	B[6]-4:B[6]-3:	B[6]-4:B[6]-3:	B[6](O[6]B[6])2(OH)	O[6](B[6]O[6]OO)(B[6]O[6]O)	O[6](B[6]O[6]OO)(B[6]O[6]O)	B[6](O[6]B[6])2(OH){2|O<2>,3|O<3>}	O[6](B[6]O[6]OO)(B[6]O[6]O){1|B<4>,1|V<5>}	O[6](B[6]O[6]OO)(B[6]O[6]O){1|B<4>,1|V<5>}	122.1460	0.000	1	122.1460	0.000	1	123.0610	1.674	2	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:2:	4:3:	4:3:	O[6]-2:O[6]-2:O-2:	C[6]-4:B[6]-3:	C[6]-4:B[6]-3:	B[6](O[6]C[6])2(OC[6a])	O[6](C[6]C[6]CC)(B[6]O[6]O)	O[6](C[6]C[6]CC)(B[6]O[6]O)	B[6](O[6]C[6])2(OC[6a]){5|C<4>}	O[6](C[6]C[6]CC)(B[6]O[6]O){1|C<4>,2|H<1>}	O[6](C[6]C[6]CC)(B[6]O[6]O){1|C<4>,2|H<1>}	125.3580	0.000	1	125.3580	0.000	1	125.3580	0.000	1	122.5362	0.944	20	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:4:	4:3:	4:3:	O[6]-2:O[6]-2:C-4:	C[6]-4:B[6]-3:	C[6]-4:B[6]-3:	B[6](O[6]C[6])2(CCHH)	O[6](C[6]C[6]HH)(B[6]O[6]C)	O[6](C[6]C[6]HH)(B[6]O[6]C)	B[6](O[6]C[6])2(CCHH){1|C<4>,4|H<1>}	O[6](C[6]C[6]HH)(B[6]O[6]C){3|C<4>}	O[6](C[6]C[6]HH)(B[6]O[6]C){3|C<4>}	122.4320	0.107	2	122.4320	0.012	2	122.4020	0.008	3	122.4020	0.008	3	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	2:2:4:	4:3:	4:3:	O[6]-2:O[6]-2:C-4:	C[6]-4:B[6]-3:	C[6]-4:B[6]-3:	B[6](O[6]C[6])2(CC[6]2C)	O[6](C[6]C[6]HH)(B[6]O[6]C)	O[6](C[6]C[6]HH)(B[6]O[6]C)	B[6](O[6]C[6])2(CC[6]2C){1|C<4>,4|H<1>}	O[6](C[6]C[6]HH)(B[6]O[6]C){3|C<4>}	O[6](C[6]C[6]HH)(B[6]O[6]C){3|C<4>}	122.3420	0.000	1	122.3420	0.000	1	122.4020	0.008	3	122.4020	0.008	3	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6,6]-4:	B[6]-3:N[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]N[6])	O[6](B[6]C[6a]O[6])(C[6,6]C[6]3)	O[6](B[6]C[6a]O[6])(N[6]C[6]C)	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]N[6]){2|C<3>,2|H<1>,4|C<4>}	O[6](B[6]C[6a]O[6])(C[6,6]C[6]3){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	O[6](B[6]C[6a]O[6])(N[6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	123.2930	0.000	1	123.2930	0.000	1	123.2930	0.000	1	123.2930	0.000	1	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:4:	B[6]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](B[6]O[6]2)(O[6]C[6])2	O[6](B[6]B[6]O[6])(C[6]C[6]HH)	O[6](B[6]B[6]O[6])(C[6]C[6]HH)	B[6](B[6]O[6]2)(O[6]C[6])2{3|C<4>,4|H<1>}	O[6](B[6]B[6]O[6])(C[6]C[6]HH){2|O<2>,3|C<4>}	O[6](B[6]B[6]O[6])(C[6]C[6]HH){2|O<2>,3|C<4>}	122.3723	0.193	3	122.3723	0.037	3	122.3723	0.037	3	123.3247	0.986	16	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6,6]HH)	O[6](B[6]C[6a]O[6])(C[6]C[6,6]HH)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,2|C<3>,6|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6,6]HH){2|C<3>,3|C<4>}	O[6](B[6]C[6a]O[6])(C[6]C[6,6]HH){2|C<3>,3|C<4>}	122.9645	0.127	2	122.9645	0.016	2	123.3157	0.292	12	123.3247	0.986	16	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,2|C<3>,6|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	122.5080	0.625	2	123.3859	0.322	10	123.3157	0.292	12	123.3247	0.986	16	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,2|C<3>,6|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	123.6318	0.265	6	123.3859	0.322	10	123.3157	0.292	12	123.3247	0.986	16	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,3|C<3>,5|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	123.8500	0.000	1	123.3859	0.322	10	123.3157	0.292	12	123.3247	0.986	16	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	B[6](C[6a]C[6a]2)(O[6]C[6])2{2|C<3>,2|C<4>,5|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	123.2020	0.000	1	123.3859	0.322	10	123.3157	0.292	12	123.3247	0.986	16	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	3:4:	3:4:	N[6]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](N[6]C[6]2)(O[6]C[6])2	O[6](B[6]N[6]O[6])(C[6]C[6]CC)	O[6](B[6]N[6]O[6])(C[6]C[6]CC)	B[6](N[6]C[6]2)(O[6]C[6])2{2|C<3>,2|H<1>,5|C<4>}	O[6](B[6]N[6]O[6])(C[6]C[6]CC){1|C<4>,2|C<3>,2|H<1>}	O[6](B[6]N[6]O[6])(C[6]C[6]CC){1|C<4>,2|C<3>,2|H<1>}	126.2900	0.000	1	126.2900	0.000	1	126.2900	0.000	1	123.3247	0.986	16	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	C[5,6]-4:B[6]-3:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6])	O[6](B[6]C[6a]O[6])(C[6]C[5,6]CH)	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6]){2|C<3>,3|C<4>,4|H<1>}	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O[6](B[6]C[6a]O[6])(C[6]C[5,6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	123.1846	0.981	7	123.1846	0.962	7	123.2452	0.751	9	123.1203	0.683	11	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	C[5,6]-4:B[6]-3:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6])	O[6](B[6]C[6a]O[6])(C[6]C[5,6]HH)	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6]){2|C<3>,2|C<4>,5|H<1>}	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O[6](B[6]C[6a]O[6])(C[6]C[5,6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	123.4575	0.343	2	123.4575	0.118	2	123.2452	0.751	9	123.1203	0.683	11	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	3:4:	C[6a]-3:O[6]-2:O[6]-2:	C[6,6]-4:B[6]-3:	B[6]-3:C[6]-4:	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])	O[6](C[6,6]C[6,6]C[6]H)(B[6]C[6a]O[6])	O[6](B[6]C[6a]O[6])(C[6]C[6,6]CH)	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6]){2|C<3>,3|C<4>,4|H<1>}	O[6](C[6,6]C[6,6]C[6]H)(B[6]C[6a]O[6]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O[6](B[6]C[6a]O[6])(C[6]C[6,6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	122.5580	0.221	2	122.5580	0.049	2	122.5580	0.049	2	123.1203	0.683	11	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	4:3:	C[6a]-3:O[6]-2:O[6]-2:	B[5,6]-4:B[6]-3:	B[5,6]-4:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[5,6])2	O[6](B[5,6]C[5,6a]N[5]O[6])(B[6]C[6a]O[6])	O[6](B[5,6]C[5,6a]N[5]O[6])(B[6]C[6a]O[6])	B[6](C[6a]C[6a]2)(O[6]B[5,6])2{1|C<4>,1|H<1>,1|O<2>,2|N<4>,4|C<3>}	O[6](B[5,6]C[5,6a]N[5]O[6])(B[6]C[6a]O[6]){1|B<4>,3|C<4>,4|C<3>}	O[6](B[5,6]C[5,6a]N[5]O[6])(B[6]C[6a]O[6]){1|B<4>,3|C<4>,4|C<3>}	121.9940	0.000	1	121.9940	0.000	1	121.9940	0.000	1	122.1310	1.214	5	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	4:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6,6]-4:B[6]-3:	B[6,6]-4:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6,6])2	O[6](B[6,6]N[6]O[6]2)(B[6]C[6a]O[6])	O[6](B[6,6]N[6]O[6]2)(B[6]C[6a]O[6])	B[6](C[6a]C[6a]2)(O[6]B[6,6])2{2|C<3>,2|H<1>,2|N<3>,3|O<2>}	O[6](B[6,6]N[6]O[6]2)(B[6]C[6a]O[6]){1|B<4>,1|C<4>,4|C<3>}	O[6](B[6,6]N[6]O[6]2)(B[6]C[6a]O[6]){1|B<4>,1|C<4>,4|C<3>}	121.3970	0.000	1	121.3970	0.000	1	121.3970	0.000	1	122.1310	1.214	5	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	4:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6,6a]-4:B[6]-3:	B[6,6a]-4:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6,6a])2	O[6](B[6,6a]C[6a,6a]N[6a]O[6])(B[6]C[6a]O[6])	O[6](B[6,6a]C[6a,6a]N[6a]O[6])(B[6]C[6a]O[6])	B[6](C[6a]C[6a]2)(O[6]B[6,6a])2{1|H<1>,1|O<2>,2|N<4>,5|C<3>}	O[6](B[6,6a]C[6a,6a]N[6a]O[6])(B[6]C[6a]O[6]){1|B<4>,1|N<2>,2|C<4>,4|C<3>}	O[6](B[6,6a]C[6a,6a]N[6a]O[6])(B[6]C[6a]O[6]){1|B<4>,1|N<2>,2|C<4>,4|C<3>}	121.0280	0.000	1	121.0280	0.000	1	121.0280	0.000	1	122.1310	1.214	5	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	4:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-4:B[6]-3:	B[6]-4:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6])2	O[6](B[6]C[6a]2O[6])(B[6]C[6a]O[6])	O[6](B[6]C[6a]2O[6])(B[6]C[6a]O[6])	B[6](C[6a]C[6a]2)(O[6]B[6])2{1|O<2>,2|F<1>,6|C<3>}	O[6](B[6]C[6a]2O[6])(B[6]C[6a]O[6]){1|B<4>,6|C<3>}	O[6](B[6]C[6a]2O[6])(B[6]C[6a]O[6]){1|B<4>,6|C<3>}	123.8710	0.000	1	123.8710	0.000	1	123.1180	1.134	2	122.1310	1.214	5	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	3:2:2:	4:3:	4:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-4:B[6]-3:	B[6]-4:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6])2	O[6](B[6]C[6a]N[5]O[6])(B[6]C[6a]O[6])	O[6](B[6]C[6a]N[5]O[6])(B[6]C[6a]O[6])	B[6](C[6a]C[6a]2)(O[6]B[6])2{1|O<3>,2|H<1>,2|N<3>,4|C<3>}	O[6](B[6]C[6a]N[5]O[6])(B[6]C[6a]O[6]){1|Ru<9>,1|B<4>,1|N<3>,5|C<3>}	O[6](B[6]C[6a]N[5]O[6])(B[6]C[6a]O[6]){1|Ru<9>,1|B<4>,1|N<3>,5|C<3>}	122.3650	0.000	1	122.3650	0.000	1	123.1180	1.134	2	122.1310	1.214	5	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	4:2:2:	3:4:	3:4:	C[5]-4:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](C[5]B[6]C[5]N[5])(O[6]C[6])2	O[6](B[6]C[5]O[6])(C[6]C[6]HH)	O[6](B[6]C[5]O[6])(C[6]C[6]HH)	B[6](C[5]B[6]C[5]N[5])(O[6]C[6])2{1|C<3>,2|O<2>,4|H<1>,5|C<4>}	O[6](B[6]C[5]O[6])(C[6]C[6]HH){1|B<3>,1|N<3>,4|C<4>}	O[6](B[6]C[5]O[6])(C[6]C[6]HH){1|B<3>,1|N<3>,4|C<4>}	121.7810	0.457	2	121.7810	0.209	2	122.3040	0.925	3	122.3040	0.925	3	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	4:2:2:	3:4:	3:4:	C[5]-4:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-4:	B[6](C[5]C[5]2Fe)(O[6]C[6])2	O[6](B[6]C[5]O[6])(C[6]C[6]HH)	O[6](B[6]C[5]O[6])(C[6]C[6]HH)	B[6](C[5]C[5]2Fe)(O[6]C[6])2{3|C<4>,6|H<1>}	O[6](B[6]C[5]O[6])(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	O[6](B[6]C[5]O[6])(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	123.3500	0.000	1	123.3500	0.000	1	122.3040	0.925	3	122.3040	0.925	3	122.8035	0.908	67	122.8035	0.908	67
618	622	622	6:SP2_SP2_SP2	B[6]	O[6]	O[6]	4:2:2:	4:3:	4:3:	C[5]-4:O[6]-2:O[6]-2:	C[6]-4:B[6]-3:	C[6]-4:B[6]-3:	B[6](C[5]C[5]2Fe)(O[6]C[6])2	O[6](C[6]C[6,6]HH)(B[6]C[5]O[6])	O[6](C[6]C[6,6]HH)(B[6]C[5]O[6])	B[6](C[5]C[5]2Fe)(O[6]C[6])2{3|C<4>,6|H<1>}	O[6](C[6]C[6,6]HH)(B[6]C[5]O[6]){1|Fe<10>,5|C<4>}	O[6](C[6]C[6,6]HH)(B[6]C[5]O[6]){1|Fe<10>,5|C<4>}	122.9417	0.430	6	122.9417	0.185	6	122.9417	0.185	6	122.9417	0.185	6	122.8035	0.908	67	122.8035	0.908	67
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:N[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]N[6])	O[6](B[6]C[6a]O[6])(N[6]C[6]C)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]N[6]){2|C<3>,2|H<1>,4|C<4>}	O[6](B[6]C[6a]O[6])(N[6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	116.5920	0.000	1	116.5920	0.000	1	116.5920	0.000	1	116.5920	0.000	1	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6,6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]N[6])	O[6](B[6]C[6a]O[6])(C[6,6]C[6]3)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]N[6]){2|C<3>,2|H<1>,4|C<4>}	O[6](B[6]C[6a]O[6])(C[6,6]C[6]3){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	120.1130	0.000	1	120.1130	0.000	1	120.1130	0.000	1	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])	O[6](B[6]C[6a]O[6])(C[6]C[5,6]CH)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6]){2|C<3>,3|C<4>,4|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[5,6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	118.2109	1.163	7	118.2109	1.353	7	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])	O[6](B[6]C[6a]O[6])(C[6]C[5,6]HH)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6]){2|C<3>,2|C<4>,5|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[5,6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	117.2165	1.414	2	117.2165	1.998	2	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])	O[6](B[6]C[6a]O[6])(C[6]C[6,6]CH)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6]){2|C<3>,3|C<4>,4|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6,6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	119.9190	1.206	2	119.9190	1.455	2	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6,6]HH)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,2|C<3>,6|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	118.5080	0.578	4	118.5080	0.335	4	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,3|C<3>,5|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	117.7675	1.131	2	118.0717	5.210	4	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6])2{2|C<3>,2|C<4>,5|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	118.3760	3.739	2	118.0717	5.210	4	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,2|C<3>,6|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	118.7425	1.418	4	118.3166	0.801	16	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6])2	O[6](B[6]C[6a]O[6])(C[6]C[6]HH)	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6])2{1|C<4>,2|C<3>,6|H<1>}	O[6](B[6]C[6a]O[6])(C[6]C[6]HH){2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	118.1746	0.675	12	118.3166	0.801	16	118.3180	1.419	35	118.3679	1.468	36	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[5,6]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[5,6])2	O[6](B[5,6]C[5,6a]N[5]O[6])(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]B[5,6])2{1|C<4>,1|H<1>,1|O<2>,2|N<4>,4|C<3>}	O[6](B[5,6]C[5,6a]N[5]O[6])(B[6]C[6a]O[6]){1|B<4>,3|C<4>,4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2){1|C<3>,2|B<4>,2|H<1>}	118.8675	0.695	2	118.8675	0.483	2	118.8675	0.483	2	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6,6]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6,6])2	O[6](B[6,6]N[6]O[6]2)(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]B[6,6])2{2|C<3>,2|H<1>,2|N<3>,3|O<2>}	O[6](B[6,6]N[6]O[6]2)(B[6]C[6a]O[6]){1|B<4>,1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|B<4>,2|H<1>}	119.3010	0.445	2	119.3010	0.198	2	119.3010	0.198	2	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6,6a]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6,6a])2	O[6](B[6,6a]C[6a,6a]N[6a]O[6])(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]B[6,6a])2{1|H<1>,1|O<2>,2|N<4>,5|C<3>}	O[6](B[6,6a]C[6a,6a]N[6a]O[6])(B[6]C[6a]O[6]){1|B<4>,1|N<2>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(B[6]O[6]2){1|C<3>,2|B<4>,2|H<1>}	119.4845	3.801	2	119.4845	14.445	2	119.4845	14.445	2	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6])2	O[6](B[6]C[6a]2O[6])(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]F)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]B[6])2{1|O<2>,2|F<1>,6|C<3>}	O[6](B[6]C[6a]2O[6])(B[6]C[6a]O[6]){1|B<4>,6|C<3>}	C[6a](C[6a]C[6a]F)2(B[6]O[6]2){1|C<3>,2|B<4>,2|F<1>}	118.0590	1.491	2	118.0590	2.222	2	118.4145	0.977	4	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	B[6]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]B[6])2	O[6](B[6]C[6a]N[5]O[6])(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]B[6])2{1|O<3>,2|H<1>,2|N<3>,4|C<3>}	O[6](B[6]C[6a]N[5]O[6])(B[6]C[6a]O[6]){1|Ru<9>,1|B<4>,1|N<3>,5|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|B<4>,2|H<1>}	118.7700	0.450	2	118.7700	0.202	2	118.4145	0.977	4	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	C[5,6]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6]){2|C<3>,2|C<4>,5|H<1>}	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	119.3120	1.090	2	118.7562	2.674	9	118.7562	2.674	9	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	C[5,6]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6]){2|C<3>,3|C<4>,4|H<1>}	O[6](C[5,6]C[5,5]C[5,6]H)(B[6]C[6a]O[6]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	118.5974	1.798	7	118.7562	2.674	9	118.7562	2.674	9	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:O[6]-2:O[6]-2:	C[6,6]-4:B[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])	O[6](C[6,6]C[6,6]C[6]H)(B[6]C[6a]O[6])	C[6a](C[6a]C[6a]H)2(B[6]O[6]2)	B[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6]){2|C<3>,3|C<4>,4|H<1>}	O[6](C[6,6]C[6,6]C[6]H)(B[6]C[6a]O[6]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(B[6]O[6]2){1|C<3>,2|C<4>,2|H<1>}	117.5040	0.989	2	117.5040	0.977	2	117.5040	0.977	2	118.7037	2.282	21	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[6a]-3:O[6]-2:	B[6]-3:B[6]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(O[6]B[6])	O[6](B[6]C[6,6a]C[6a])2	C[6a](B[6]C[6,6a]O[6])(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(O[6]B[6]){1|H<1>,2|C<4>,6|C<3>}	O[6](B[6]C[6,6a]C[6a])2{7|C<3>}	C[6a](B[6]C[6,6a]O[6])(C[6a]C[6a]C)2{1|B<3>,2|H<1>,3|C<3>}	118.6270	0.308	2	118.6270	0.095	2	118.6270	0.095	2	118.6270	0.095	2	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:4:2:	3:4:	3:3:3:	C[6a]-3:C[6]-4:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])	O[6](B[6]C[6a]C[6])(C[6]P[6]BH)	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6]){1|B<4>,1|P<4>,2|C<3>,2|F<1>,3|H<1>}	O[6](B[6]C[6a]C[6])(C[6]P[6]BH){1|C<4>,3|C<3>,3|H<1>}	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2{1|C<3>,2|C<4>,2|F<1>,2|H<1>}	113.3250	0.119	2	113.3250	0.014	2	113.3250	0.014	2	113.3250	0.014	2	118.1948	3.153	63	118.1948	3.153	63
618	622	643	0:SP2_SP2_SP2	B[6]	O[6]	C[6a]	3:4:2:	4:3:	3:3:3:	C[6a]-3:C[6]-4:O[6]-2:	C[5,6]-4:B[6]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[5,6])	O[6](C[5,6]P[5,6]B[5]H)(B[6]C[6a]C[6])	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2	B[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[5,6]){1|B<4>,1|P<4>,2|C<3>,2|F<1>,3|H<1>}	O[6](C[5,6]P[5,6]B[5]H)(B[6]C[6a]C[6]){2|H<1>,3|C<4>,5|C<3>}	C[6a](B[6]C[6]O[6])(C[6a]C[6a]F)2{1|C<3>,2|C<4>,2|F<1>,2|H<1>}	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	118.1948	3.153	63	118.1948	3.153	63
618	622	643	6:SP2_SP2_SP2	B[6]	O[6]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[6a]-3:O[6]-2:	B[6]-3:B[6]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(O[6]B[6])	O[6](B[6]C[6,6a]C[6a])2	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]O[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(O[6]B[6]){1|H<1>,2|C<4>,6|C<3>}	O[6](B[6]C[6,6a]C[6a])2{7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]O[6])(C[6a]C[6a]H){1|B<3>,1|H<1>,5|C<3>}	119.0495	0.250	2	119.0495	0.062	2	119.0495	0.062	2	119.0495	0.062	2	119.0495	0.062	2	119.0495	0.062	2
618	622	856	0:SP2_SP2_SP2	B[6]	O[6]	N[6]	3:2:2:	3:4:	3:3:3:	N[6]-3:O[6]-2:O[6]-2:	B[6]-3:C[6]-4:	B[6]-3:C[6]-3:C[6]-3:	B[6](N[6]C[6]2)(O[6]C[6])2	O[6](B[6]N[6]O[6])(C[6]C[6]CC)	N[6](B[6]O[6]2)(C[6]C[6]H)2	B[6](N[6]C[6]2)(O[6]C[6])2{2|C<3>,2|H<1>,5|C<4>}	O[6](B[6]N[6]O[6])(C[6]C[6]CC){1|C<4>,2|C<3>,2|H<1>}	N[6](B[6]O[6]2)(C[6]C[6]H)2{1|C<3>,2|C<4>,2|H<1>}	116.8545	0.769	2	116.8545	0.591	2	116.8545	0.591	2	116.8545	0.591	2	116.8545	0.591	2	116.8545	0.591	2
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	3:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6]-3:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6])2(OH)	O[6](B[6]O[6]O)2	O(B[6]O[6]2)(H)	B[6](O[6]B[6])2(OH){1|O<3>,3|O<2>}	O[6](B[6]O[6]O)2{1|Mg<7>,1|B<4>}	O(B[6]O[6]2)(H)	118.6590	2.304	2	118.6590	5.307	2	118.6590	5.307	2	118.6590	5.307	2	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6,6])2(OH){2|O<2>,3|O<3>}	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O){1|B<3>,2|B<4>}	O(B[6]O[6]2)(H)	118.7338	2.620	6	118.8255	6.757	10	118.7043	4.417	26	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6,6])2(OH){2|O<3>,3|O<2>}	O[6](B[6,6]O[3x6]O[6]O)(B[6]O[6]O){1|B<3>,2|B<4>}	O(B[6]O[6]2)(H)	118.9630	2.964	4	118.8255	6.757	10	118.7043	4.417	26	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6,6])2(OH){1|O<3>,4|O<2>}	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O){1|Zn<4>,1|B<3>,1|B<4>}	O(B[6]O[6]2)(H)	118.5968	2.391	4	118.7751	3.282	14	118.7043	4.417	26	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6,6])2(OH)	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6,6])2(OH){5|O<2>}	O[6](B[6,6]O[6,6]O[6]O)(B[6]O[6]O){1|B<3>,1|B<4>}	O(B[6]O[6]2)(H)	118.8465	1.678	10	118.7751	3.282	14	118.7043	4.417	26	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6,6a])(O[6]B[6,6])(OH)	O[6](B[6,6]O[6]3)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6,6a])(O[6]B[6,6])(OH){5|O<2>}	O[6](B[6,6]O[6]3)(B[6]O[6]O){1|B<3>,2|B<4>}	O(B[6]O[6]2)(H)	117.6025	2.073	2	117.6025	4.295	2	118.7043	4.417	26	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6,6a]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6,6a])(O[6]B[6,6])(OH)	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6,6a])(O[6]B[6,6])(OH){5|O<2>}	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O){1|B<4>,2|B<3>}	O(B[6]O[6]2)(H)	119.3020	0.974	2	119.3020	0.949	2	119.2664	6.085	8	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6,6a]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6,6a])2(OH)	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6,6a])2(OH){5|O<2>}	O[6](B[6,6a]O[6a]2O[6])(B[6]O[6]O){1|B<4>,2|B<3>}	O(B[6]O[6]2)(H)	119.2545	2.886	6	119.2545	8.328	6	119.2664	6.085	8	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6])2(OH)	O[6](B[6]C[6]O[6]O)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6])2(OH){1|O<3>,2|C<3>,2|O<2>}	O[6](B[6]C[6]O[6]O)(B[6]O[6]O){1|Ir<8>,1|B<4>,1|C<3>,1|N<3>}	O(B[6]O[6]2)(H)	117.9260	0.614	2	117.9260	0.377	2	118.7513	3.371	6	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6])2(OH)	O[6](B[6]O[6]OO)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6])2(OH){1|O<3>,3|O<2>}	O[6](B[6]O[6]OO)(B[6]O[6]O){1|Mg<7>,1|B<3>}	O(B[6]O[6]2)(H)	119.4020	3.021	2	119.1640	4.811	4	118.7513	3.371	6	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:1:	O[6]-2:O[6]-2:O-2:	B[6]-4:B[6]-3:	B[6]-3:H-1:	B[6](O[6]B[6])2(OH)	O[6](B[6]O[6]OO)(B[6]O[6]O)	O(B[6]O[6]2)(H)	B[6](O[6]B[6])2(OH){2|O<2>,3|O<3>}	O[6](B[6]O[6]OO)(B[6]O[6]O){1|B<4>,1|V<5>}	O(B[6]O[6]2)(H)	118.9260	2.254	2	119.1640	4.811	4	118.7513	3.371	6	118.8238	4.406	40	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	2:2:2:	4:3:	3:3:	O[6]-2:O[6]-2:O-2:	C[6]-4:B[6]-3:	C[6a]-3:B[6]-3:	B[6](O[6]C[6])2(OC[6a])	O[6](C[6]C[6]CC)(B[6]O[6]O)	O(C[6a]C[6a]2)(B[6]O[6]2)	B[6](O[6]C[6])2(OC[6a]){5|C<4>}	O[6](C[6]C[6]CC)(B[6]O[6]O){1|C<4>,2|H<1>}	O(C[6a]C[6a]2)(B[6]O[6]2)	117.3180	3.786	2	117.3180	14.333	2	117.3180	14.333	2	117.3180	14.333	2	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	3:2:2:	3:3:	4:3:	O[6]-3:O[6]-2:O-2:	B[6]-3:B[6]-3:	B[6]-4:B[6]-3:	B[6](O[6]B[6]Mg)(O[6]B[6])(OB[6])	O[6](B[6]O[6]O)2	O(B[6]O[6]2O)(B[6]O[6]2)	B[6](O[6]B[6]Mg)(O[6]B[6])(OB[6]){4|O<2>}	O[6](B[6]O[6]O)2{1|Mg<7>,1|B<4>}	O(B[6]O[6]2O)(B[6]O[6]2)	116.6970	0.000	1	116.6970	0.000	1	116.6970	0.000	1	116.6970	0.000	1	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	3:2:2:	3:3:	5:3:	O[6]-3:O[6]-2:O-2:	B[6]-3:B[6]-3:	B[6]-5:B[6]-3:	B[6](O[6]B[6]Mg)(O[6]B[6])(OB[6])	O[6](B[6]O[6]O)2	O(B[6]O[6]2MgO)(B[6]O[6]2)	B[6](O[6]B[6]Mg)(O[6]B[6])(OB[6]){4|O<2>}	O[6](B[6]O[6]O)2{1|Mg<7>,1|B<4>}	O(B[6]O[6]2MgO)(B[6]O[6]2)	118.0020	0.000	1	118.0020	0.000	1	118.0020	0.000	1	118.0020	0.000	1	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	3:2:2:	4:3:	4:3:	O[6]-3:O[6]-2:O-2:	B[6,6]-4:B[6]-3:	B[6]-4:B[6]-3:	B[6](O[6]B[6,6]Mg)(O[6]B[6,6])(OB[6])	O[6](B[6,6]O[6]3)(B[6]O[6]O)	O(B[6]O[6]2O)(B[6]O[6]2)	B[6](O[6]B[6,6]Mg)(O[6]B[6,6])(OB[6]){1|Mg<9>,5|O<3>}	O[6](B[6,6]O[6]3)(B[6]O[6]O){1|Mg<9>,3|Mg<7>,1|B<3>,2|B<5>}	O(B[6]O[6]2O)(B[6]O[6]2)	116.7570	0.000	1	116.7570	0.000	1	116.7570	0.000	1	116.7570	0.000	1	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	3:2:2:	5:3:	4:3:	O[6]-3:O[6]-2:O-2:	B[6]-5:B[6]-3:	B[6]-4:B[6]-3:	B[6](O[6]B[6,6]Mg)(O[6]B[6])(OB[6])	O[6](B[6]O[6]MgOO)(B[6]O[6]O)	O(B[6]O[6]2O)(B[6]O[6]2)	B[6](O[6]B[6,6]Mg)(O[6]B[6])(OB[6]){1|Mg<7>,2|O<2>,3|O<3>}	O[6](B[6]O[6]MgOO)(B[6]O[6]O){1|Mg<7>,1|B<4>}	O(B[6]O[6]2O)(B[6]O[6]2)	117.7840	0.000	1	117.7840	0.000	1	117.7840	0.000	1	117.7840	0.000	1	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	4:2:2:	3:4:	3:1:	C[6,6]-4:O[6]-2:O-2:	B[6]-3:C[6]-4:	B[6]-3:H-1:	B[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(OH)	O[6](B[6]C[6,6]O)(C[6]C[6]HH)	O(B[6]C[6,6]O[6])(H)	B[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(OH){1|C<3>,3|C<4>,4|H<1>}	O[6](B[6]C[6,6]O)(C[6]C[6]HH){2|C<4>,3|H<1>}	O(B[6]C[6,6]O[6])(H)	117.3610	0.000	1	117.3610	0.000	1	117.3610	0.000	1	117.3610	0.000	1	118.6240	4.235	50	118.6240	4.235	50
618	622	893	0:SP2_SP2_SP2	B[6]	O[6]	O	4:2:2:	4:3:	3:4:	C[6]-4:O[6]-2:O-2:	C[6]-4:B[6]-3:	B[6]-3:Si-4:	B[6](C[6]C[6a]2O[6])(O[6]C[6])(OSi)	O[6](C[6]C[6]CC)(B[6]C[6]O)	O(B[6]C[6]O[6])(SiC3)	B[6](C[6]C[6a]2O[6])(O[6]C[6])(OSi){3|C<4>,4|C<3>}	O[6](C[6]C[6]CC)(B[6]C[6]O){1|O<2>,2|C<3>,2|C<4>}	O(B[6]C[6]O[6])(SiC3)	119.6920	0.000	1	119.6920	0.000	1	119.6920	0.000	1	119.6920	0.000	1	118.6240	4.235	50	118.6240	4.235	50
618	643	643	0:SP2_SP2_SP2	B[6,6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6,6,6a]-3:	B[6,6]-3:C[6,6a]-3:C[6a]-3:	B[6,6]-3:C[6,6a]-3:C[6a]-3:	B[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6,6a]C[6,6a]2)	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C)	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C)	B[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6,6a]C[6,6a]2){2|C<4>,8|C<3>}	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C){2|C<4>,2|H<1>,5|C<3>}	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C){2|C<4>,2|H<1>,5|C<3>}	128.0600	0.000	1	128.0600	0.000	1	128.0600	0.000	1	126.5980	4.275	2	126.5980	4.275	2	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6,6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6,6,6a]-3:	C[6,6a,6a]-3:B[6,6]-3:C[6a]-3:	C[6,6a,6a]-3:B[6,6]-3:C[6a]-3:	B[6,6](C[6,6a]C[6,6a,6a]C[6a])2(C[6,6,6a]C[6,6a]2)	C[6,6a](C[6,6a,6a]C[6a,6a]B[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H)	B[6,6](C[6,6a]C[6,6a,6a]C[6a])2(C[6,6,6a]C[6,6a]2){1|B<3>,2|H<1>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]B[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	125.1360	0.000	1	125.1360	0.000	1	125.1360	0.000	1	126.5980	4.275	2	126.5980	4.275	2	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6,6a]-3:C[6a]-3:O[6]-2:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(O[6]B[6])	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]O[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]O[6])(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(O[6]B[6]){1|H<1>,2|C<4>,6|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]O[6])(C[6a]C[6a]H){1|B<3>,1|H<1>,5|C<3>}	C[6a](B[6]C[6,6a]O[6])(C[6a]C[6a]C)2{1|B<3>,2|H<1>,3|C<3>}	122.2690	0.091	2	122.2690	0.008	2	122.2690	0.008	2	122.2690	0.008	2	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6]-3:C[6a]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6]C[6a])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]C[6,6])(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2){1|H<1>,4|C<4>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]C[6,6])(C[6a]C[6a]C)2{1|C<4>,2|H<1>,4|C<3>}	115.3280	0.000	1	115.3280	0.000	1	115.3280	0.000	1	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H){1|H<1>,7|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	120.9410	1.162	4	120.9410	1.350	4	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	120.7140	1.780	2	120.5669	1.724	12	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){1|F<1>,1|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	120.1235	0.730	2	120.5669	1.724	12	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	119.1810	0.000	1	120.5669	1.724	12	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	120.8496	1.434	7	120.5669	1.724	12	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]H)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,4|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	121.2645	1.080	2	121.2645	1.166	2	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]F)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]F)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|C<4>,4|F<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]F){2|F<1>,2|H<1>,5|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]F)2{2|F<1>,5|C<3>}	121.4770	0.997	2	121.4770	0.994	2	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|H<1>,1|O<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	121.4405	0.930	2	122.1997	1.481	4	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|H<1>,1|O<2>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	122.9590	1.129	2	122.1997	1.481	4	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|P<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	119.9340	0.955	2	119.8322	1.064	10	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|P<4>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){1|S<1>,2|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	119.7885	1.334	4	119.8322	1.064	10	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|P<4>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){1|Se<1>,2|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	119.8250	1.049	4	119.8322	1.064	10	120.6815	1.758	34	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	C[6a,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]C[6a])	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(B[6]C[6,6a]2)(C[6a]C[6a]C)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]C[6a]){1|B<3>,1|C<4>,2|H<1>,7|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(B[6]C[6,6a]2)(C[6a]C[6a]C){2|H<1>,7|C<3>}	120.3260	0.110	2	120.3260	0.012	2	120.3260	0.012	2	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a,6a]-3:B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(B[6]C[6,6a]2)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]2){1|B<3>,2|H<1>,8|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(B[6]C[6,6a]2){2|H<1>,9|C<3>}	120.3460	0.898	2	120.3460	0.806	2	120.3460	0.806	2	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	122.4305	0.093	2	122.4305	0.009	2	120.5613	10.486	3	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2)	C[6,6a](C[6,6a,6a]C[5,6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2){1|H<1>,2|C<4>,8|C<3>}	C[6,6a](C[6,6a,6a]C[5,6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	116.8230	0.000	1	116.8230	0.000	1	120.5613	10.486	3	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	120.6385	0.343	2	120.6385	0.118	2	120.6385	0.118	2	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6a,6a]-3:C[6,6a]-3:B[6]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2)	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2){1|H<1>,2|C<4>,8|C<3>}	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a]){2|H<1>,8|C<3>}	C[6a](B[6]C[6,6a]2)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	126.7740	0.000	1	126.7740	0.000	1	126.7740	0.000	1	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(N[6]B[6]H)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]N[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]N[6])(C[6a]C[6a]C)2	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(N[6]B[6]H){1|H<1>,2|C<4>,6|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]N[6])(C[6a]C[6a]H){1|B<3>,2|H<1>,5|C<3>}	C[6a](B[6]C[6,6a]N[6])(C[6a]C[6a]C)2{1|B<3>,3|C<3>,3|H<1>}	122.2545	0.682	2	122.2545	0.466	2	122.2545	0.466	2	120.7253	3.294	47	120.8177	3.229	50	121.0400	4.446	52
618	643	643	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[6a]	3:4:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]SiH)(C[6a]C[6a]2)	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6a]C[6])(C[6a]C[6a]H)	C[6a](B[6]C[6,6a]C[6])(C[6a]C[6a]H)2	B[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]SiH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6a]C[6])(C[6a]C[6a]H){1|Si<4>,3|H<1>,5|C<3>}	C[6a](B[6]C[6,6a]C[6])(C[6a]C[6a]H)2{1|Si<4>,3|H<1>,4|C<3>}	122.2600	0.000	1	122.2600	0.000	1	122.2600	0.000	1	122.2600	0.000	1	120.8177	3.229	50	121.0400	4.446	52
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a]2)3	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a]2)3{2|C<4>,7|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{1|O<1>,2|C<4>,2|H<1>,5|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{1|O<1>,2|C<4>,2|H<1>,5|C<3>}	119.7680	0.000	1	119.8976	1.471	37	119.8976	1.471	37	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a]2)3	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a]2)3{2|C<4>,7|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{1|O<1>,2|C<4>,2|H<1>,5|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	120.0895	0.460	2	119.8976	1.471	37	119.8976	1.471	37	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a]2)3	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a]2)3{2|C<4>,7|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|C<4>,3|H<1>,5|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|C<4>,3|H<1>,5|C<3>}	119.4870	0.334	2	119.8976	1.471	37	119.8976	1.471	37	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a]2)3	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a]2)3{2|C<4>,7|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|C<4>,3|H<1>,5|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	120.2558	0.447	4	119.8976	1.471	37	119.8976	1.471	37	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a]2)3	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a]2)3{3|C<4>,6|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|C<4>,4|H<1>,5|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|C<4>,4|H<1>,5|C<3>}	120.8376	1.263	8	119.8976	1.471	37	119.8976	1.471	37	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a]2)3	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a]2)3{3|C<4>,6|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|C<4>,4|H<1>,5|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	119.6931	1.243	15	119.8976	1.471	37	119.8976	1.471	37	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a]2)3	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a]2)3{3|C<4>,6|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	118.8336	1.113	5	119.8976	1.471	37	119.8976	1.471	37	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6,6a]-3:B[3x6]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6,6a]C[6,6a])2(C[6,6,6a]C[6,6a]2)	C[6,6,6a](C[6,6,6a]C[6,6a]C[3x6])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6,6a]C[6,6a])2(C[6,6,6a]C[6,6a]2){2|C<4>,7|C<3>}	C[6,6,6a](C[6,6,6a]C[6,6a]C[3x6])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6]){1|H<1>,3|C<4>,6|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	119.8102	1.373	4	119.8102	1.884	4	119.8102	1.884	4	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6,6a]-3:B[3x6]-3:C[6,6a]-3:	C[6,6,6a]-3:B[3x6]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6,6a]C[6,6a])2(C[6,6,6a]C[6,6a]2)	C[6,6,6a](C[6,6,6a]C[6,6a]C[3x6])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])	C[6,6,6a](C[6,6,6a]C[6,6a]C[3x6])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])	B[3x6](C[6,6,6a]C[6,6,6a]C[6,6a])2(C[6,6,6a]C[6,6a]2){2|C<4>,7|C<3>}	C[6,6,6a](C[6,6,6a]C[6,6a]C[3x6])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6]){1|H<1>,3|C<4>,6|C<3>}	C[6,6,6a](C[6,6,6a]C[6,6a]C[3x6])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6]){1|H<1>,3|C<4>,6|C<3>}	120.3525	2.507	2	120.3525	6.284	2	120.3525	6.284	2	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6,6a]-3:C[6,6a]-3:B[3x6]-3:	C[6,6a,6a]-3:C[6,6a,6a]-3:B[3x6]-3:	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6,6a]C[6,6a])(C[6,6,6a]C[6,6a,6a]2)	C[6,6,6a](C[6,6,6a]B[6,6,6a]C[6,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])2(B[3x6]C[6,6,6a]2)	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6,6a]C[6,6a])(C[6,6,6a]C[6,6a,6a]2){1|B<3>,8|C<3>}	C[6,6,6a](C[6,6,6a]B[6,6,6a]C[6,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2){9|C<3>}	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])2(B[3x6]C[6,6,6a]2){9|C<3>}	119.3000	0.000	1	119.3000	0.000	1	119.3000	0.000	1	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6a,6a]-3:B[3x6]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6a]2)2	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6a]2)2{2|C<4>,7|C<3>}	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6]){1|H<1>,2|C<4>,7|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	119.6140	0.000	1	119.6140	0.000	1	119.6140	0.000	1	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6a,6a]-3:B[3x6]-3:C[6,6a]-3:	C[6,6a]-3:B[3x6]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6a]2)2	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])	C[6,6,6a](C[6,6a]C[6,6a]C[6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6a]2)2{2|C<4>,7|C<3>}	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6]){1|H<1>,2|C<4>,7|C<3>}	C[6,6,6a](C[6,6a]C[6,6a]C[6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6]){2|C<4>,2|H<1>,6|C<3>}	119.8740	0.000	1	119.8740	0.000	1	119.8740	0.000	1	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6a,6a]-3:C[6,6a]-3:B[3x6]-3:	C[6,6,6a]-3:C[6,6a]-3:B[3x6]-3:	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6,6a]C[6,6a])(C[6,6,6a]C[6,6a,6a]2)	C[6,6,6a](C[6,6a,6a]B[6,6,6a]C[6a,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)	C[6,6,6a](C[6,6,6a]B[6,6,6a]C[6,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6,6a]C[6,6a])(C[6,6,6a]C[6,6a,6a]2){1|B<3>,8|C<3>}	C[6,6,6a](C[6,6a,6a]B[6,6,6a]C[6a,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2){9|C<3>}	C[6,6,6a](C[6,6,6a]B[6,6,6a]C[6,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2){9|C<3>}	122.2960	0.000	1	122.2960	0.000	1	122.2960	0.000	1	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6a,6a]-3:C[6,6a]-3:B[3x6]-3:	C[6,6a,6a]-3:C[6,6a,6a]-3:B[3x6]-3:	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6,6a]C[6,6a])(C[6,6,6a]C[6,6a,6a]2)	C[6,6,6a](C[6,6a,6a]B[6,6,6a]C[6a,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2)	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])2(B[3x6]C[6,6,6a]2)	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6,6a]C[6,6a])(C[6,6,6a]C[6,6a,6a]2){1|B<3>,8|C<3>}	C[6,6,6a](C[6,6a,6a]B[6,6,6a]C[6a,6a])(C[6,6a]C[6a,6a]C[6,6a])(B[3x6]C[6,6,6a]2){9|C<3>}	C[6,6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])2(B[3x6]C[6,6,6a]2){9|C<3>}	118.2830	0.000	1	118.2830	0.000	1	118.2830	0.000	1	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[3x6]	C[6,6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:	C[6,6a]-3:B[3x6]-3:C[6,6a]-3:	B[3x6]-3:C[6,6a]-3:C[6,6a]-3:	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6a]2)2	C[6,6,6a](C[6,6a]C[6,6a]C[6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2	B[3x6](C[6,6,6a]C[6,6a,6a]C[6,6a])(C[6,6,6a]C[6,6a]2)2{2|C<4>,7|C<3>}	C[6,6,6a](C[6,6a]C[6,6a]C[6a])(B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6]){2|C<4>,2|H<1>,6|C<3>}	C[6,6,6a](B[3x6]C[6,6,6a]2)(C[6,6a]C[6a]C[6])2{2|H<1>,4|C<4>,5|C<3>}	120.4830	0.000	1	120.4830	0.000	1	120.4830	0.000	1	119.9185	1.551	49	119.9185	1.551	49	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6,6]	C[6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6,6,6a]-3:	B[6,6]-3:C[6,6a]-3:C[6a]-3:	C[6,6a]-3:C[6,6a]-3:B[6,6]-3:	B[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6,6a]C[6,6a]2)	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C)	C[6,6,6a](C[6,6a]C[6a]C[6])2(B[6,6]C[6,6a]2)	B[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6,6a]C[6,6a]2){2|C<4>,8|C<3>}	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C){2|C<4>,2|H<1>,5|C<3>}	C[6,6,6a](C[6,6a]C[6a]C[6])2(B[6,6]C[6,6a]2){2|H<1>,4|C<4>,5|C<3>}	115.9140	0.456	3	115.9140	0.208	3	115.9140	0.208	3	116.5120	1.184	5	116.5120	1.184	5	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6,6]	C[6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6,6,6a]-3:	C[6,6a,6a]-3:B[6,6]-3:C[6a]-3:	C[6,6a]-3:C[6,6a]-3:B[6,6]-3:	B[6,6](C[6,6a]C[6,6a,6a]C[6a])2(C[6,6,6a]C[6,6a]2)	C[6,6a](C[6,6a,6a]C[6a,6a]B[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H)	C[6,6,6a](C[6,6a]B[6,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6,6]C[6,6a]2)	B[6,6](C[6,6a]C[6,6a,6a]C[6a])2(C[6,6,6a]C[6,6a]2){1|B<3>,2|H<1>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]B[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6,6,6a](C[6,6a]B[6,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6,6]C[6,6a]2){2|H<1>,7|C<3>}	118.3140	0.000	1	118.3140	0.000	1	117.4090	1.638	2	116.5120	1.184	5	116.5120	1.184	5	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6,6]	C[6,6a]	C[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6,6,6a]-3:	C[6,6a,6a]-3:B[6,6]-3:C[6a]-3:	C[6,6a]-3:C[6,6a]-3:B[6,6]-3:	B[6,6](C[6,6a]C[6,6a,6a]C[6a])2(C[6,6,6a]C[6,6a]2)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H)	C[6,6,6a](C[6,6a]B[6,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6,6]C[6,6a]2)	B[6,6](C[6,6a]C[6,6a,6a]C[6a])2(C[6,6,6a]C[6,6a]2){1|B<3>,2|H<1>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6,6]C[6,6,6a]C[6,6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6,6,6a](C[6,6a]B[6,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6,6]C[6,6a]2){2|H<1>,7|C<3>}	116.5040	0.000	1	116.5040	0.000	1	117.4090	1.638	2	116.5120	1.184	5	116.5120	1.184	5	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6,6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6,6,6a]-3:	B[6,6]-3:C[6,6a]-3:C[6a]-3:	B[6,6]-3:C[6,6a]-3:C[6a]-3:	B[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6,6a]C[6,6a]2)	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C)	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C)	B[6,6](C[6,6a]C[6,6a]C[6a])2(C[6,6,6a]C[6,6a]2){2|C<4>,8|C<3>}	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C){2|C<4>,2|H<1>,5|C<3>}	C[6,6a](B[6,6]C[6,6,6a]C[6,6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C){2|C<4>,2|H<1>,5|C<3>}	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:1:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:Br-1:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(Br)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(Br){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H){1|Br<1>,1|Cl<1>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H){1|Br<1>,1|Cl<1>,1|H<1>,3|C<3>}	122.4560	0.000	1	122.4560	0.000	1	122.4560	0.000	1	122.5923	0.090	4	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:1:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:Br-1:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:C[6a]-3:B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(Br)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br)	B[6](C[6,6a]C[6,6a]C[6a])2(Br){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H){1|Br<1>,1|F<1>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br){1|Br<1>,1|H<1>,4|C<3>}	122.4360	0.041	2	122.4360	0.002	2	122.4360	0.002	2	122.5923	0.090	4	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:1:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:Br-1:	C[6,6a]-3:C[6a]-3:B[6]-3:	C[6,6a]-3:C[6a]-3:B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(Br)	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br)	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br)	B[6](C[6,6a]C[6,6a]C[6a])2(Br){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br){1|Br<1>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br){1|Br<1>,1|H<1>,4|C<3>}	123.0410	0.000	1	123.0410	0.000	1	123.0410	0.000	1	122.5923	0.090	4	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:2:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]Br)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|Br<1>,1|B<3>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]Br){1|O<2>,2|H<1>,3|C<3>}	120.6630	0.000	1	120.6630	0.000	1	119.6963	2.817	6	119.6963	2.817	6	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:2:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]F)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|B<3>,1|F<1>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]F){1|O<2>,2|H<1>,3|C<3>}	119.8355	0.036	2	119.8355	0.001	2	119.6963	2.817	6	119.6963	2.817	6	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:2:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	120.7230	0.354	2	120.7230	0.125	2	119.6963	2.817	6	119.6963	2.817	6	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:2:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]C[6])(B[6]C[6,6a]O)(C[6a]C[6a]F)	C[6,6a](C[6,6a]C[6a]C[6])(B[6]C[6,6a]O)(C[6a]C[6a]F)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|C<4>,2|F<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(B[6]C[6,6a]O)(C[6a]C[6a]F){2|F<1>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(B[6]C[6,6a]O)(C[6a]C[6a]F){2|F<1>,2|H<1>,3|C<3>}	116.3980	0.000	1	116.3980	0.000	1	119.6963	2.817	6	119.6963	2.817	6	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[5]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[5]N[5]2)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C[5])(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C[5])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[5]N[5]2){1|B<3>,2|H<1>,8|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C[5])(C[6a]C[6a]H){2|H<1>,2|N<3>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C[5])(C[6a]C[6a]H){2|H<1>,2|N<3>,4|C<3>}	120.0870	0.035	2	120.0870	0.001	2	120.0870	0.001	2	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]2){1|B<3>,2|H<1>,8|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	119.3000	0.000	1	119.3000	0.000	1	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]C[6a])	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a,6a]C[6a]){1|B<3>,1|C<4>,2|H<1>,7|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	119.3420	0.000	1	119.3420	0.000	1	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H){1|H<1>,7|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H){1|H<1>,7|C<3>}	119.1230	0.000	1	119.1230	0.000	1	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){1|F<1>,1|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H){1|H<1>,7|C<3>}	118.2435	0.013	2	118.2435	0.000	2	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,6|C<3>}	118.5630	0.000	1	118.4728	0.434	6	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	118.4140	0.000	1	118.4728	0.434	6	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	118.7963	0.647	3	118.4728	0.434	6	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|B<3>,4|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]B[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	117.4710	0.000	1	118.4728	0.434	6	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]F)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]F)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|C<4>,4|F<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]F){2|F<1>,2|H<1>,5|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]F){2|F<1>,2|H<1>,5|C<3>}	117.0110	0.000	1	117.0110	0.000	1	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|H<1>,1|O<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|H<1>,1|O<2>,6|C<3>}	115.5825	0.204	2	115.5825	0.042	2	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|P<3>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){2|H<1>,6|C<3>}	119.8740	0.000	1	120.2496	0.366	5	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|P<4>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){1|S<1>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){1|S<1>,2|H<1>,6|C<3>}	120.3740	0.820	2	120.2496	0.366	5	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6]-3:C[6,6a]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[6a]C[6a]2){1|P<4>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){1|Se<1>,2|H<1>,6|C<3>}	C[6,6a](B[6]C[6,6a]C[6a])(C[6,6a]C[6a]P[6])(C[6a]C[6a]H){1|Se<1>,2|H<1>,6|C<3>}	120.3130	0.781	2	120.2496	0.366	5	118.6586	2.201	19	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H){2|H<1>,6|C<3>}	116.9275	0.435	2	116.9275	0.189	2	116.9275	0.189	2	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6a,6a]-3:C[6,6a]-3:B[6]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2)	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a])	C[6,6a](C[6,6a,6a]C[5,6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]2){1|H<1>,2|C<4>,8|C<3>}	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(B[6]C[6,6a]C[6a]){2|H<1>,8|C<3>}	C[6,6a](C[6,6a,6a]C[5,6a,6a]C[6,6a])(B[6]C[6,6a]C[6a])(C[6a]C[6a]H){1|H<1>,7|C<3>}	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	118.5378	2.382	24	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:4:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C-4:	C[6,6a]-3:B[6]-3:C[6a]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(CCHH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C)(C[6a]C[6a]H)	B[6](C[6,6a]C[6,6a]C[6a])2(CCHH){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	118.6170	0.000	1	118.6170	0.000	1	118.6170	0.000	1	118.6360	0.001	2	119.1869	3.651	36	119.5339	3.788	91
618	643	643	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6a]	3:3:4:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C-4:	C[6,6a]-3:C[6a]-3:B[6]-3:	C[6,6a]-3:C[6a]-3:B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(CH3)	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]C)	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]C)	B[6](C[6,6a]C[6,6a]C[6a])2(CH3){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]C){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]C){1|C<4>,1|H<1>,4|C<3>}	118.6550	0.000	1	118.6550	0.000	1	118.6550	0.000	1	118.6360	0.001	2	119.1869	3.651	36	119.5339	3.788	91
618	643	727	0:SP2_SP2_SP2	B[6]	C[6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6]-3:C[5a,6]-3:S[5a]-2:	B[6](C[5a,6]C[5a,6]S[5a])2(C[6a]C[6a]2)	C[6a](B[6]C[5a,6]2)(C[6a]C[6a]C)2	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	B[6](C[5a,6]C[5a,6]S[5a])2(C[6a]C[6a]2){2|C<4>,7|C<3>}	C[6a](B[6]C[5a,6]2)(C[6a]C[6a]C)2{2|H<1>,2|S<2>,3|C<3>}	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	123.8075	2.115	2	123.8075	4.473	2	123.8075	4.473	2	121.6672	7.932	4	122.7840	8.085	6	122.7840	8.085	6
618	643	727	0:SP2_SP2_SP2	B[6]	C[6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	C[5a,6]-3:B[6]-3:S[5a]-2:	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)	C[6a](B[6]C[5a,6]2)(C[6a]C[6a]C)2	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a])	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2){1|B<3>,1|S<2>,2|C<4>,6|C<3>}	C[6a](B[6]C[5a,6]2)(C[6a]C[6a]C)2{1|S<2>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a]){7|C<3>}	119.5270	1.000	2	119.5270	1.000	2	119.5270	1.000	2	121.6672	7.932	4	122.7840	8.085	6	122.7840	8.085	6
618	643	727	0:SP2_SP2_SP2	B[6]	C[6a]	C[5a,6]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	C[5a,6a]-3:B[6]-3:C[5a,6]-3:	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)	C[6a](B[6]C[5a,6]2)(C[6a]C[6a]C)2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[6]C[5a,6]C[6a])(C[5a,6]S[5a]B[6])	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2){1|B<3>,1|S<2>,2|C<4>,6|C<3>}	C[6a](B[6]C[5a,6]2)(C[6a]C[6a]C)2{1|S<2>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[6]C[5a,6]C[6a])(C[5a,6]S[5a]B[6]){1|H<1>,1|S<2>,6|C<3>}	125.0175	1.289	2	125.0175	1.662	2	125.0175	1.662	2	125.0175	1.662	2	122.7840	8.085	6	122.7840	8.085	6
618	643	762	0:SP2_SP2_SP2	B[6]	C[6a]	C[6,6]	3:3:3:	3:3:3:	4:3:3:	C[6,6a]-3:C[6,6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6a]-3:	C[6,6]-4:B[6]-3:C[6]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)	C[6a](B[6]C[6,6a]C[6,6])(C[6a]C[6a]C)2	C[6,6](C[6,6]C[6,6a]C[6]C)(B[6]C[6,6a]C[6a])(C[6]C[6]C)	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2){1|H<1>,4|C<4>,7|C<3>}	C[6a](B[6]C[6,6a]C[6,6])(C[6a]C[6a]C)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]C[6]C)(B[6]C[6,6a]C[6a])(C[6]C[6]C){2|H<1>,6|C<3>}	126.9550	0.000	1	126.9550	0.000	1	126.9550	0.000	1	126.9550	0.000	1	126.9550	0.000	1	120.6504	14.215	7
618	643	762	0:SP2_SP2_SP2	B[6]	C[6a]	C[6]	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N[6]-3:C[6]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6]-3:C[6]-3:H-1:	B[6](C[6a]C[6a]2)(N[6]C[6]Zr)(C[6]C[6]H)	C[6a](B[6]C[6]N[6])(C[6a]C[6a]H)2	C[6](B[6]C[6a]N[6])(C[6]C[6]H)(H)	B[6](C[6a]C[6a]2)(N[6]C[6]Zr)(C[6]C[6]H){1|H<2>,3|C<3>,3|H<1>}	C[6a](B[6]C[6]N[6])(C[6a]C[6a]H)2{1|Zr<15>,1|C<4>,2|C<3>,3|H<1>}	C[6](B[6]C[6a]N[6])(C[6]C[6]H)(H){1|Zr<15>,1|C<4>,1|H<1>,2|C<3>}	119.1250	0.000	1	118.1445	1.923	2	118.1445	1.923	2	118.1445	1.923	2	119.5997	7.784	6	120.6504	14.215	7
618	643	762	0:SP2_SP2_SP2	B[6]	C[6a]	C[6]	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N[6]-3:C[6]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6]-3:C[6]-3:H-1:	B[6](C[6a]C[6a]2)(N[6]C[6]Zr)(C[6]C[6]H)	C[6a](B[6]C[6]N[6])(C[6a]C[6a]H)2	C[6](B[6]C[6a]N[6])(C[6]C[6]H)(H)	B[6](C[6a]C[6a]2)(N[6]C[6]Zr)(C[6]C[6]H){3|C<3>,4|H<1>}	C[6a](B[6]C[6]N[6])(C[6a]C[6a]H)2{1|Zr<15>,1|C<4>,2|C<3>,3|H<1>}	C[6](B[6]C[6a]N[6])(C[6]C[6]H)(H){1|Zr<15>,1|C<4>,1|H<1>,2|C<3>}	117.1640	0.000	1	118.1445	1.923	2	118.1445	1.923	2	118.1445	1.923	2	119.5997	7.784	6	120.6504	14.215	7
618	643	762	0:SP2_SP2_SP2	B[6]	C[6a]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6]-3:C[6]-3:C-3:	B[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C)	C[6a](C[6a]C[6a]F)2(B[6]C[6]2)	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(CC[6a]2)	B[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C){2|F<1>,7|C<3>}	C[6a](C[6a]C[6a]F)2(B[6]C[6]2){2|F<1>,5|C<3>}	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(CC[6a]2){7|C<3>}	125.0080	0.000	1	125.0080	0.000	1	125.0080	0.000	1	121.4040	25.978	2	119.5997	7.784	6	120.6504	14.215	7
618	643	762	0:SP2_SP2_SP2	B[6]	C[6a]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6]-3:C[6]-3:C[6a]-3:	B[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C)	C[6a](C[6a]C[6a]F)2(B[6]C[6]2)	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(C[6a]C[6a]2)	B[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C){2|F<1>,7|C<3>}	C[6a](C[6a]C[6a]F)2(B[6]C[6]2){2|F<1>,5|C<3>}	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(C[6a]C[6a]2){2|F<1>,9|C<3>}	117.8000	0.000	1	117.8000	0.000	1	117.8000	0.000	1	121.4040	25.978	2	119.5997	7.784	6	120.6504	14.215	7
618	643	762	0:SP2_SP2_SP2	B[6]	C[6a]	C[6]	3:4:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-4:C[6a]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6]-3:C[6]-3:C[6a]-3:	B[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]F)2(B[6]C[6]2)	C[6](B[6]C[6a]C[6])(C[6]C[5,6]Si)(C[6a]C[6a]2)	B[6](C[6]C[6a]C[6])(C[6]C[5,6]HH)(C[6a]C[6a]2){1|Si<4>,1|C<4>,1|H<1>,2|F<1>,5|C<3>}	C[6a](C[6a]C[6a]F)2(B[6]C[6]2){1|C<4>,2|F<1>,2|H<1>,3|C<3>}	C[6](B[6]C[6a]C[6])(C[6]C[5,6]Si)(C[6a]C[6a]2){1|C<4>,2|F<1>,2|H<1>,5|C<3>}	119.2505	0.165	2	119.2505	0.027	2	119.2505	0.027	2	119.2505	0.027	2	119.5997	7.784	6	120.6504	14.215	7
618	643	762	6:SP2_SP2_SP2	B[6]	C[6,6a]	C[6,6]	3:3:3:	3:3:3:	4:3:3:	C[6,6a]-3:C[6,6]-3:C[6a]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	C[6,6]-4:B[6]-3:C[6]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6]C[6a])(C[6a]C[6a]H)	C[6,6](C[6,6]C[6,6a]C[6]C)(B[6]C[6,6a]C[6a])(C[6]C[6]C)	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6]C[6,6]C[6])(C[6a]C[6a]2){1|H<1>,4|C<4>,7|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6,6]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,6|C<3>}	C[6,6](C[6,6]C[6,6a]C[6]C)(B[6]C[6,6a]C[6a])(C[6]C[6]C){2|H<1>,6|C<3>}	117.6990	0.000	1	117.6990	0.000	1	117.6990	0.000	1	117.6990	0.000	1	117.6990	0.000	1	117.6990	0.000	1
618	643	818	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6,6a]-3:C[5]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	N[5]-3:N[5]-3:B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(C[5]N[5]2)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C[5])(C[6a]C[6a]H)	C[5](N[5]C[6a]C[5])2(B[6]C[6,6a]2)	B[6](C[6,6a]C[6,6a]C[6a])2(C[5]N[5]2){1|B<3>,2|H<1>,8|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]C[5])(C[6a]C[6a]H){2|H<1>,2|N<3>,4|C<3>}	C[5](N[5]C[6a]C[5])2(B[6]C[6,6a]2){2|H<1>,8|C<3>}	119.9190	1.381	4	119.9190	1.906	4	119.9190	1.906	4	121.6505	9.485	6	121.6505	9.485	6	121.6505	9.485	6
618	643	818	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:N[5]-3:N[5]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2)	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2)	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2){1|B<3>,1|H<1>,4|C<4>,6|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|N<3>,4|C<3>}	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2{1|N<3>,2|C<3>,3|C<4>}	126.8060	0.000	1	125.1135	5.729	2	125.1135	5.729	2	121.6505	9.485	6	121.6505	9.485	6	121.6505	9.485	6
618	643	818	0:SP2_SP2_SP2	B[6]	C[6,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:N[5]-3:N[5]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2)	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2)	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(C[5]N[5]2){1|B<3>,4|C<4>,6|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]C[5])(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,2|N<3>,4|C<3>}	C[5](B[6]C[6,6a]N[5,6])(N[5]C[5]C)2{1|N<2>,2|C<3>,3|C<4>}	123.4210	0.000	1	125.1135	5.729	2	125.1135	5.729	2	121.6505	9.485	6	121.6505	9.485	6	121.6505	9.485	6
618	643	849	0:SP2_SP2_SP3	B[6]	C[6a]	P[6]	3:3:4:	3:3:3:	3:4:4:4:	B[6]-3:C[6a]-3:P[6]-4:	B[6]-3:C[6a]-3:C[6a]-3:	B[6]-3:C[6]-4:C-4:C-4:	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC)	C[6a](B[6]B[6]P[6])(C[6a]C[6a]C)2	P[6](B[6]C[6a]B[6])(C[6]C[6]HH)(CH3)2	B[6](B[6]C[6a]P[6])(C[6a]C[6a]2)(P[6]C[6]CC){2|H<1>,4|C<3>,5|C<4>}	C[6a](B[6]B[6]P[6])(C[6a]C[6a]C)2{1|P<4>,2|C<3>,2|H<1>,3|C<4>}	P[6](B[6]C[6a]B[6])(C[6]C[6]HH)(CH3)2{1|P<4>,2|H<1>,3|C<3>}	111.0140	2.274	2	111.0140	5.171	2	111.0140	5.171	2	111.0140	5.171	2	111.0140	5.171	2	111.0140	5.171	2
618	643	856	0:SP2_SP2_SP2	B[6]	C[6a]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[6a]-3:N[6]-3:	B[6]-3:C[6a]-3:C[6a]-3:	B[6]-3:B[6]-3:H-1:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(N[6]B[6]H)	C[6a](B[6]C[6,6a]N[6])(C[6a]C[6a]C)2	N[6](B[6]C[6,6a]C[6a])2(H)	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(N[6]B[6]H){1|H<1>,2|C<4>,6|C<3>}	C[6a](B[6]C[6,6a]N[6])(C[6a]C[6a]C)2{1|B<3>,3|C<3>,3|H<1>}	N[6](B[6]C[6,6a]C[6a])2(H){7|C<3>}	120.8485	0.531	2	120.8485	0.282	2	120.8485	0.282	2	120.8485	0.282	2	121.6715	0.835	10	121.6715	0.835	10
618	643	856	0:SP2_SP2_SP2	B[6]	C[6a]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:C[6a]-3:N[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6]-3:B[6]-3:C[6a]-3:	B[6](N[6]C[6a]B[6])(C[6a]C[6a]2)(N[6]C[6]2)	C[6a](C[6a]C[6a]H)2(B[6]N[6]2)	N[6](B[6]C[6a]N[6])2(C[6a]C[6a]2)	B[6](N[6]C[6a]B[6])(C[6a]C[6a]2)(N[6]C[6]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]N[6]2){1|B<3>,1|C<2>,1|C<4>,2|C<3>,2|H<1>}	N[6](B[6]C[6a]N[6])2(C[6a]C[6a]2){1|C<2>,4|C<4>,6|C<3>}	121.4875	0.569	2	121.4875	0.324	2	121.4875	0.324	2	121.7788	0.972	6	121.6715	0.835	10	121.6715	0.835	10
618	643	856	0:SP2_SP2_SP2	B[6]	C[6a]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6]-3:C[6a]-3:C[6]-3:	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]F)2(B[6]N[6]2)	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C)	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2){2|C<4>,2|F<1>,7|C<3>}	C[6a](C[6a]C[6a]F)2(B[6]N[6]2){2|F<1>,5|C<3>}	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C){1|H<1>,2|C<4>,6|C<3>}	121.1350	0.120	2	121.1350	0.014	2	121.9245	1.427	4	121.7788	0.972	6	121.6715	0.835	10	121.6715	0.835	10
618	643	856	0:SP2_SP2_SP2	B[6]	C[6a]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6]-3:C[6a]-3:C[6]-3:	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(B[6]N[6]2)	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C)	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]N[6]2){2|H<1>,5|C<3>}	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C){1|H<1>,2|C<4>,6|C<3>}	122.7140	1.332	2	122.7140	1.775	2	121.9245	1.427	4	121.7788	0.972	6	121.6715	0.835	10	121.6715	0.835	10
618	643	856	0:SP2_SP2_SP2	B[6]	C[6a]	N[6]	3:3:3:	3:3:3:	3:4:2:	N[6]-3:C[6a]-3:N[6]-3:	C[6a]-3:C[6a]-3:B[6]-3:	B[6]-3:C[6]-4:C[6]-2:	B[6](N[6]C[6a]B[6])(C[6a]C[6a]2)(N[6]C[6]2)	C[6a](C[6a]C[6a]H)2(B[6]N[6]2)	N[6](B[6]C[6a]N[6])(C[6]C[6]2H)(C[6]N[6])	B[6](N[6]C[6a]B[6])(C[6a]C[6a]2)(N[6]C[6]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(B[6]N[6]2){1|B<3>,1|C<2>,1|C<4>,2|C<3>,2|H<1>}	N[6](B[6]C[6a]N[6])(C[6]C[6]2H)(C[6]N[6]){1|B<3>,3|C<3>,3|C<4>,4|H<1>}	122.1725	0.665	2	122.1725	0.443	2	122.1725	0.443	2	122.1725	0.443	2	121.6715	0.835	10	121.6715	0.835	10
618	643	856	6:SP2_SP2_SP2	B[6]	C[6,6a]	N[6]	3:3:1:	3:3:3:	3:3:3:	C[6,6a]-3:N[6]-3:H-1:	C[6,6a,6a]-3:C[6a]-3:B[6]-3:	B[6]-3:B[6]-3:C[6a]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6a]B[6])(H)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(B[6]N[6]H)	N[6](B[6]C[6,6a]H)2(C[6a]C[6a]2)	B[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6a]B[6])(H){2|H<1>,5|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(B[6]N[6]H){1|B<3>,1|H<1>,4|C<3>}	N[6](B[6]C[6,6a]H)2(C[6a]C[6a]2){7|C<3>}	119.2685	0.414	2	119.2685	0.171	2	119.2685	0.171	2	119.2685	0.171	2	117.2833	2.624	6	117.2833	2.624	6
618	643	856	6:SP2_SP2_SP2	B[6]	C[6,6a]	N[6]	3:3:2:	3:3:3:	3:3:3:	C[6,6a]-3:N[6]-3:O-2:	C[6,6a]-3:C[6a]-3:B[6]-3:	B[6]-3:C[6a]-3:C[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(OH)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(B[6]N[6]O)	N[6](B[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]N[6]S)	B[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(OH){1|H<1>,1|N<3>,1|S<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(B[6]N[6]O){3|C<3>,3|H<1>}	N[6](B[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]N[6]S){3|H<1>,4|C<3>}	115.7655	0.078	2	115.7655	0.006	2	115.7655	0.006	2	115.7655	0.006	2	117.2833	2.624	6	117.2833	2.624	6
618	643	856	6:SP2_SP2_SP2	B[6]	C[6,6a]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6,6a,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:B[6]-3:H-1:	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(N[6]B[6]H)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]N[6])(C[6a]C[6a]H)	N[6](B[6]C[6,6a]C[6a])2(H)	B[6](C[6,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(N[6]B[6]H){1|H<1>,2|C<4>,6|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(B[6]C[6a]N[6])(C[6a]C[6a]H){1|B<3>,2|H<1>,5|C<3>}	N[6](B[6]C[6,6a]C[6a])2(H){7|C<3>}	116.8160	0.134	2	116.8160	0.018	2	116.8160	0.018	2	116.8160	0.018	2	117.2833	2.624	6	117.2833	2.624	6
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]Br)	O(B[6]C[6,6a]2)(H)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|Br<1>,1|B<3>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]Br){1|O<2>,2|H<1>,3|C<3>}	O(B[6]C[6,6a]2)(H)	124.3010	0.000	1	124.3010	0.000	1	120.1261	14.627	12	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]F)	O(B[6]C[6,6a]2)(H)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|B<3>,1|F<1>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]F){1|O<2>,2|H<1>,3|C<3>}	O(B[6]C[6,6a]2)(H)	124.1490	0.065	2	124.1490	0.004	2	120.1261	14.627	12	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H)	O(B[6]C[6,6a]2)(H)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|B<3>,1|F<1>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|O<2>,3|C<3>}	O(B[6]C[6,6a]2)(H)	116.0115	0.097	2	117.9031	11.267	7	120.1261	14.627	12	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H)	O(B[6]C[6,6a]2)(H)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	O(B[6]C[6,6a]2)(H)	119.5692	3.698	4	117.9031	11.267	7	120.1261	14.627	12	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H)	O(B[6]C[6,6a]2)(H)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|Br<1>,1|B<3>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]O)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|O<2>,3|C<3>}	O(B[6]C[6,6a]2)(H)	115.0220	0.000	1	117.9031	11.267	7	120.1261	14.627	12	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:C[6,6a]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])2(OH)	C[6,6a](C[6,6a]C[6a]C[6])(B[6]C[6,6a]O)(C[6a]C[6a]F)	O(B[6]C[6,6a]2)(H)	B[6](C[6,6a]C[6,6a]C[6a])2(OH){1|C<4>,2|F<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(B[6]C[6,6a]O)(C[6a]C[6a]F){2|F<1>,2|H<1>,3|C<3>}	O(B[6]C[6,6a]2)(H)	121.7960	1.824	2	121.7960	3.328	2	120.1261	14.627	12	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:N[5,6]-3:O-2:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(OH)	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]O)(C[6a]C[6a]2)	O(B[6]C[6,6a]N[5,6])(H)	B[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]N[5])(OH){1|B<3>,1|H<1>,2|C<4>,4|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(B[6]N[5,6]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(B[6]C[6,6a]N[5,6])(H)	127.4760	0.000	1	127.4760	0.000	1	127.4760	0.000	1	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	893	0:SP2_SP2_SP2	B[6]	C[6,6a]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:N[6]-3:O-2:	C[6,6a]-3:C[6a]-3:B[6]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(OH)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(B[6]N[6]O)	O(B[6]C[6,6a]N[6])(H)	B[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(OH){1|H<1>,1|N<3>,1|S<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(B[6]N[6]O){3|C<3>,3|H<1>}	O(B[6]C[6,6a]N[6])(H)	127.1345	0.120	2	127.1345	0.014	2	127.1345	0.014	2	121.5505	20.195	15	121.5505	20.195	15	121.5505	20.195	15
618	643	924	0:SP2_SP-NON_SP2	B[6]	C[6,6a]	Br	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6,6a]-3:Br-1:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(Br)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H)	Br(B[6]C[6,6a]2)	B[6](C[6,6a]C[6,6a]C[6a])2(Br){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H){1|Br<1>,1|Cl<1>,1|H<1>,3|C<3>}	Br(B[6]C[6,6a]2)	118.7540	0.485	2	118.6052	0.195	4	118.6052	0.195	4	118.6902	0.206	8	118.6902	0.206	8	118.6902	0.206	8
618	643	924	0:SP2_SP-NON_SP2	B[6]	C[6,6a]	Br	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6,6a]-3:Br-1:	C[6,6a]-3:B[6]-3:C[6a]-3:	B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(Br)	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H)	Br(B[6]C[6,6a]2)	B[6](C[6,6a]C[6,6a]C[6a])2(Br){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(B[6]C[6,6a]Br)(C[6a]C[6a]H){1|Br<1>,1|F<1>,1|H<1>,3|C<3>}	Br(B[6]C[6,6a]2)	118.4565	0.510	2	118.6052	0.195	4	118.6052	0.195	4	118.6902	0.206	8	118.6902	0.206	8	118.6902	0.206	8
618	643	924	0:SP2_SP-NON_SP2	B[6]	C[6,6a]	Br	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6,6a]-3:Br-1:	C[6,6a]-3:C[6a]-3:B[6]-3:	B[6]-3:	B[6](C[6,6a]C[6,6a]C[6a])2(Br)	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br)	Br(B[6]C[6,6a]2)	B[6](C[6,6a]C[6,6a]C[6a])2(Br){1|B<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]B[6])(C[6a]C[6a,6a]H)(B[6]C[6,6a]Br){1|Br<1>,1|H<1>,4|C<3>}	Br(B[6]C[6,6a]2)	118.7752	0.518	4	118.7752	0.268	4	118.7752	0.268	4	118.6902	0.206	8	118.6902	0.206	8	118.6902	0.206	8
618	643	951	0:SP2_SP-NON_SP2	B[6]	C[6,6a]	H	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6]-3:H-1:	C[6,6a,6a]-3:C[6a]-3:B[6]-3:	B[6]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6a]B[6])(H)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(B[6]N[6]H)	H(B[6]C[6,6a]N[6])	B[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6a]B[6])(H){2|H<1>,5|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(B[6]N[6]H){1|B<3>,1|H<1>,4|C<3>}	H(B[6]C[6,6a]N[6])	119.6590	0.148	2	119.6590	0.022	2	119.6590	0.022	2	119.6590	0.022	2	119.6590	0.022	2	119.6590	0.022	2
618	727	727	6:SP2_SP2_SP2	B[6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	B[6]-3:C[5a,6]-3:S[5a]-2:	B[6]-3:C[5a,6]-3:S[5a]-2:	B[6](C[5a,6]C[5a,6]S[5a])2(C[6a]C[6a]2)	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	B[6](C[5a,6]C[5a,6]S[5a])2(C[6a]C[6a]2){2|C<4>,7|C<3>}	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	114.4130	3.174	3	114.4130	3.174	3
618	727	727	6:SP2_SP2_SP2	B[6]	C[5a,6]	C[5a,6]	3:3:3:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a,6]-3:C[6a]-3:	C[5a,6a]-3:B[6]-3:C[5a,6]-3:	C[5a,6]-3:B[6]-3:S[5a]-2:	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[6]C[5a,6]C[6a])(C[5a,6]S[5a]B[6])	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a])	B[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]S[5a])(C[6a]C[6a]2){1|B<3>,1|S<2>,2|C<4>,6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(B[6]C[5a,6]C[6a])(C[5a,6]S[5a]B[6]){1|H<1>,1|S<2>,6|C<3>}	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a]){7|C<3>}	115.4340	0.307	2	115.4340	0.094	2	115.4340	0.094	2	115.4340	0.094	2	114.4130	3.174	3	114.4130	3.174	3
618	727	956	0:SP2_SP2_SP2	B[6]	C[5a,6]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6]-3:B[6]-3:N-3:	C[5a,6]-3:C[5a]-3:B[6]-3:	B[6]-3:C-4:C-4:	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(B[6]B[6]N)	N(B[6]C[5a,6]B[6])(CH3)2	B[6](C[5a,6]C[5a,6]C[5a])(B[6]C[5a,6]N)(NCC){1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(B[6]B[6]N){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	N(B[6]C[5a,6]B[6])(CH3)2	122.5700	0.464	2	122.5700	0.215	2	122.5700	0.215	2	122.5700	0.215	2	122.5700	0.215	2	122.5700	0.215	2
618	762	762	6:SP2_SP2_SP2	B[6]	C[6,6]	C[6,6]	3:3:1:	3:3:2:	3:3:2:	C[6,6]-3:C[6,6]-3:I-1:	C[6,6]-3:B[6]-3:C[6]-2:	C[6,6]-3:B[6]-3:C[6]-2:	B[6](C[6,6]C[6,6]C[6])2(I)	C[6,6](C[6,6]B[6]C[6])(B[6]C[6,6]I)(C[6]C[6])	C[6,6](C[6,6]B[6]C[6])(B[6]C[6,6]I)(C[6]C[6])	B[6](C[6,6]C[6,6]C[6])2(I){1|B<3>,2|C<2>,2|C<3>}	C[6,6](C[6,6]B[6]C[6])(B[6]C[6,6]I)(C[6]C[6]){1|C<2>,1|H<1>,1|I<1>,2|C<3>}	C[6,6](C[6,6]B[6]C[6])(B[6]C[6,6]I)(C[6]C[6]){1|C<2>,1|H<1>,1|I<1>,2|C<3>}	123.9500	0.000	1	123.9500	0.000	1	123.9500	0.000	1	123.9500	0.000	1	123.9500	0.000	1	118.3668	7.414	12
618	762	762	6:SP2_SP2_SP2	B[6]	C[6]	C[6]	3:3:3:	3:3:1:	3:3:1:	C[6]-3:C[6]-3:N[6]-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6]-3:H-1:	B[6](C[6]C[6]H)2(N[6]C[6]2)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	B[6](C[6]C[6]H)2(N[6]C[6]2){2|C<4>,2|H<1>,3|C<3>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){2|H<1>,3|C<3>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){2|H<1>,3|C<3>}	119.2950	0.000	1	118.1280	1.023	3	118.1280	1.023	3	116.5892	4.959	5	117.8592	4.754	11	118.3668	7.414	12
618	762	762	6:SP2_SP2_SP2	B[6]	C[6]	C[6]	3:3:3:	3:3:1:	3:3:1:	C[6]-3:C[6]-3:N[6]-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6]-3:H-1:	B[6](C[6]C[6]H)2(N[6]C[6]2)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	B[6](C[6]C[6]H)2(N[6]C[6]2){3|C<3>,4|H<1>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){1|C<4>,1|H<1>,3|C<3>}	117.5445	0.060	2	118.1280	1.023	3	118.1280	1.023	3	116.5892	4.959	5	117.8592	4.754	11	118.3668	7.414	12
618	762	762	6:SP2_SP2_SP2	B[6]	C[6]	C[6]	3:3:3:	3:3:1:	3:3:1:	C[6]-3:C[6]-3:P-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6]-3:H-1:	B[6](C[6]C[6]H)2(PCC)	C[6](B[6]C[6]P)(C[6]C[6]H)(H)	C[6](B[6]C[6]P)(C[6]C[6]H)(H)	B[6](C[6]C[6]H)2(PCC){1|C<3>,2|H<1>}	C[6](B[6]C[6]P)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[6](B[6]C[6]P)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	114.2810	0.178	2	114.2810	0.032	2	114.2810	0.032	2	116.5892	4.959	5	117.8592	4.754	11	118.3668	7.414	12
618	762	762	6:SP2_SP2_SP2	B[6]	C[6]	C[6]	3:3:3:	3:3:3:	3:3:1:	C[6]-3:C[6]-3:N[6]-3:	B[6]-3:C[6]-3:C[6]-3:	B[6]-3:C[6]-3:H-1:	B[6](C[6]C[6]2)(C[6]C[6]H)(N[6]C[6]2)	C[6](B[6]C[6]N[6])(C[6]B[6]C[6])(C[6]C[6]H)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	B[6](C[6]C[6]2)(C[6]C[6]H)(N[6]C[6]2){1|B<3>,4|C<3>,4|H<1>}	C[6](B[6]C[6]N[6])(C[6]B[6]C[6])(C[6]C[6]H){1|N<3>,3|H<1>,5|C<3>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,4|C<3>}	120.3905	0.139	2	120.3905	0.019	2	120.3905	0.019	2	120.3905	0.019	2	117.8592	4.754	11	118.3668	7.414	12
618	762	762	6:SP2_SP2_SP2	B[6]	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6a]-3:C[6]-3:	B[6]-3:C[6]-3:C[6a]-3:	B[6]-3:C[6]-3:C-3:	B[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C)	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(C[6a]C[6a]2)	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(CC[6a]2)	B[6](C[6]C[6a]C[6])(C[6a]C[6a]2)(C[6]C[6]C){2|F<1>,7|C<3>}	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(C[6a]C[6a]2){2|F<1>,9|C<3>}	C[6](B[6]C[6a]C[6])(C[6]C[6a]C[6])(CC[6a]2){7|C<3>}	116.9840	0.000	1	116.9840	0.000	1	116.9840	0.000	1	116.9840	0.000	1	117.8592	4.754	11	118.3668	7.414	12
618	762	762	6:SP2_SP2_SP2	B[6]	C[6]	C[6]	3:3:3:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:C[6]-3:	B[6]-3:C[6]-3:C-4:	B[6]-3:C[6]-3:C-4:	B[6](C[5]C[5,6]N[5])(C[6]C[6]C)2	C[6](B[6]C[5]C[6])(C[6]C[6]C)(CH3)	C[6](B[6]C[5]C[6])(C[6]C[6]C)(CH3)	B[6](C[5]C[5,6]N[5])(C[6]C[6]C)2{1|C<3>,7|C<4>}	C[6](B[6]C[5]C[6])(C[6]C[6]C)(CH3){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[6](B[6]C[5]C[6])(C[6]C[6]C)(CH3){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	119.5990	0.000	1	119.5990	0.000	1	119.5990	0.000	1	119.5990	0.000	1	117.8592	4.754	11	118.3668	7.414	12
618	762	762	6:SP2_SP2_SP2	B[6]	C[6]	C[6]	3:3:4:	3:3:1:	3:3:1:	C[6]-3:C[6]-3:P-4:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6]-3:H-1:	B[6](C[6]C[6]H)2(PC3)	C[6](B[6]C[6]P)(C[6]C[6]H)(H)	C[6](B[6]C[6]P)(C[6]C[6]H)(H)	B[6](C[6]C[6]H)2(PC3){1|C<3>,2|H<1>}	C[6](B[6]C[6]P)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[6](B[6]C[6]P)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	118.0705	1.710	2	118.0705	2.926	2	118.0705	2.926	2	118.0705	2.926	2	117.8592	4.754	11	118.3668	7.414	12
618	762	790	0:SP2_SP-NON_SP2	B[6]	C[6]	Cl	4:3:1:	3:3:3:	3:	C[6]-4:C[6]-3:Cl-1:	C[5,6]-3:C[6a]-3:B[6]-3:	B[6]-3:	B[6](C[6]C[6a]B[6]C[5])(C[6]C[5,6]C[6a])(Cl)	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(B[6]C[6]Cl)	Cl(B[6]C[6]2)	B[6](C[6]C[6a]B[6]C[5])(C[6]C[5,6]C[6a])(Cl){1|Cl<1>,3|C<4>,5|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(B[6]C[6]Cl){1|B<3>,2|C<4>,4|H<1>,5|C<3>}	Cl(B[6]C[6]2)	121.4570	0.000	1	121.4570	0.000	1	121.4570	0.000	1	121.4570	0.000	1	121.4570	0.000	1	121.4570	0.000	1
618	762	818	0:SP2_SP2_SP2	B[6]	C[6]	C[5]	3:3:3:	3:3:4:	4:3:3:	C[5]-3:C[6]-3:C[6]-3:	B[6]-3:C[6]-3:C-4:	C[5,6]-4:N[5]-3:B[6]-3:	B[6](C[5]C[5,6]N[5])(C[6]C[6]C)2	C[6](B[6]C[5]C[6])(C[6]C[6]C)(CH3)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(B[6]C[6]2)	B[6](C[5]C[5,6]N[5])(C[6]C[6]C)2{1|C<3>,7|C<4>}	C[6](B[6]C[5]C[6])(C[6]C[6]C)(CH3){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(B[6]C[6]2){4|C<3>,6|C<4>,6|H<1>}	120.1485	3.618	2	120.1485	13.092	2	120.1485	13.092	2	120.1485	13.092	2	120.1485	13.092	2	120.1485	13.092	2
618	762	856	0:SP2_SP2_SP2	B[6]	C[6]	N[6]	3:3:3:	3:3:1:	3:3:3:	C[6]-3:C[6]-3:N[6]-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6]-3:C[6]-3:	B[6](C[6]C[6]2)(C[6]C[6]H)(N[6]C[6]2)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	N[6](B[6]C[6]2)(C[6]C[6]H)2	B[6](C[6]C[6]2)(C[6]C[6]H)(N[6]C[6]2){1|B<3>,4|C<3>,4|H<1>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,4|C<3>}	N[6](B[6]C[6]2)(C[6]C[6]H)2{3|H<1>,4|C<3>}	118.8920	0.713	2	118.8920	0.508	2	120.4351	1.409	7	120.4351	1.409	7	120.4973	1.163	9	120.4973	1.163	9
618	762	856	0:SP2_SP2_SP2	B[6]	C[6]	N[6]	3:3:3:	3:3:1:	3:3:3:	C[6]-3:C[6]-3:N[6]-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6]-3:C[6]-3:	B[6](C[6]C[6]H)2(N[6]C[6]2)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	N[6](B[6]C[6]2)(C[6]C[6]C)2	B[6](C[6]C[6]H)2(N[6]C[6]2){2|C<4>,2|H<1>,3|C<3>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){2|H<1>,3|C<3>}	N[6](B[6]C[6]2)(C[6]C[6]C)2{3|C<3>,4|H<1>}	120.3530	0.000	1	120.3530	0.000	1	120.4351	1.409	7	120.4351	1.409	7	120.4973	1.163	9	120.4973	1.163	9
618	762	856	0:SP2_SP2_SP2	B[6]	C[6]	N[6]	3:3:3:	3:3:1:	3:3:3:	C[6]-3:C[6]-3:N[6]-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6]-3:C[6]-3:	B[6](C[6]C[6]H)2(N[6]C[6]2)	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H)	N[6](B[6]C[6]2)(C[6]C[6]H)2	B[6](C[6]C[6]H)2(N[6]C[6]2){3|C<3>,4|H<1>}	C[6](B[6]C[6]N[6])(C[6]C[6]H)(H){1|C<4>,1|H<1>,3|C<3>}	N[6](B[6]C[6]2)(C[6]C[6]H)2{3|C<3>,4|H<1>}	121.2272	0.471	4	121.2272	0.222	4	120.4351	1.409	7	120.4351	1.409	7	120.4973	1.163	9	120.4973	1.163	9
618	762	856	0:SP2_SP2_SP2	B[6]	C[6]	N[6]	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:N[6]-3:	B[6]-3:C[6]-3:C[6]-3:	B[6]-3:C[6]-3:C[6]-3:	B[6](C[6]C[6]2)(C[6]C[6]H)(N[6]C[6]2)	C[6](B[6]C[6]N[6])(C[6]B[6]C[6])(C[6]C[6]H)	N[6](B[6]C[6]2)(C[6]C[6]H)2	B[6](C[6]C[6]2)(C[6]C[6]H)(N[6]C[6]2){1|B<3>,4|C<3>,4|H<1>}	C[6](B[6]C[6]N[6])(C[6]B[6]C[6])(C[6]C[6]H){1|N<3>,3|H<1>,5|C<3>}	N[6](B[6]C[6]2)(C[6]C[6]H)2{3|H<1>,4|C<3>}	120.7150	0.856	2	120.7150	0.732	2	120.7150	0.732	2	120.7150	0.732	2	120.4973	1.163	9	120.4973	1.163	9
618	762	856	6:SP2_SP2_SP2	B[6]	C[6]	N[6]	3:3:2:	3:4:3:	3:4:3:	C[6]-3:N[6]-3:O-2:	N[6]-3:B[5a]-4:B[6]-3:	C[6a]-3:C[6]-4:B[6]-3:	B[6](C[6]B[5a]N[6])(N[6]C[6a]C[6])(OC[6a])	C[6](N[6]C[6a]C[6])(B[5a]O[5a]2O)(B[6]N[6]O)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O)	B[6](C[6]B[5a]N[6])(N[6]C[6a]C[6])(OC[6a]){1|C<4>,2|H<1>,3|C<3>,3|O<2>}	C[6](N[6]C[6a]C[6])(B[5a]O[5a]2O)(B[6]N[6]O){1|C<4>,2|H<1>,5|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O){1|B<4>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	116.4200	0.000	1	116.4200	0.000	1	116.4200	0.000	1	116.4200	0.000	1	115.9250	2.817	4	115.9250	2.817	4
618	762	856	6:SP2_SP2_SP2	B[6]	C[6]	N[6]	3:3:3:	3:3:1:	4:3:4:	C[6]-3:N[6]-3:N-3:	B[6]-3:C[6]-3:H-1:	C[6]-4:B[6]-3:C-4:	B[6](C[6]C[6]H)(N[6]C[6]C)(NC[6a]2)	C[6](B[6]N[6]N)(C[6]C[6]H)(H)	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3)	B[6](C[6]C[6]H)(N[6]C[6]C)(NC[6a]2){1|C<4>,3|H<1>}	C[6](B[6]N[6]N)(C[6]C[6]H)(H){2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3){1|C<3>,3|H<1>}	118.0810	0.000	1	118.0810	0.000	1	118.0810	0.000	1	118.0810	0.000	1	115.9250	2.817	4	115.9250	2.817	4
618	762	856	6:SP2_SP2_SP2	B[6]	C[6]	N[6]	3:3:4:	3:3:1:	4:3:1:	N[6]-3:C[6]-3:C-4:	C[6]-3:B[6]-3:H-1:	C[6,6]-4:B[6]-3:H-1:	B[6](N[6]C[6,6]H)(C[6]C[6]H)(CH3)	C[6](C[6]C[6,6]H)(B[6]N[6]C)(H)	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]C[6]C)(H)	B[6](N[6]C[6,6]H)(C[6]C[6]H)(CH3){1|Cr<9>,1|H<1>,2|C<4>}	C[6](C[6]C[6,6]H)(B[6]N[6]C)(H){1|Cr<9>,1|H<1>,2|C<4>}	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]C[6]C)(H){1|C<3>,2|C<4>,2|H<1>}	114.5995	0.210	2	114.5995	0.044	2	114.5995	0.044	2	114.5995	0.044	2	115.9250	2.817	4	115.9250	2.817	4
618	762	893	0:SP2_SP2_SP2	B[6]	C[6]	O	3:3:2:	3:4:3:	3:3:	C[6]-3:N[6]-3:O-2:	N[6]-3:B[5a]-4:B[6]-3:	B[6]-3:C[6a]-3:	B[6](C[6]B[5a]N[6])(N[6]C[6a]C[6])(OC[6a])	C[6](N[6]C[6a]C[6])(B[5a]O[5a]2O)(B[6]N[6]O)	O(B[6]C[6]N[6])(C[6a]C[6a]2)	B[6](C[6]B[5a]N[6])(N[6]C[6a]C[6])(OC[6a]){1|C<4>,2|H<1>,3|C<3>,3|O<2>}	C[6](N[6]C[6a]C[6])(B[5a]O[5a]2O)(B[6]N[6]O){1|C<4>,2|H<1>,5|C<3>}	O(B[6]C[6]N[6])(C[6a]C[6a]2)	124.4590	0.000	1	124.4590	0.000	1	124.4590	0.000	1	124.4590	0.000	1	124.4590	0.000	1	124.4590	0.000	1
618	762	944	0:SP2_SP-NON_SP2	B[6]	C[6,6]	I	3:3:1:	3:3:2:	3:	C[6,6]-3:C[6,6]-3:I-1:	C[6,6]-3:B[6]-3:C[6]-2:	B[6]-3:	B[6](C[6,6]C[6,6]C[6])2(I)	C[6,6](C[6,6]B[6]C[6])(B[6]C[6,6]I)(C[6]C[6])	I(B[6]C[6,6]2)	B[6](C[6,6]C[6,6]C[6])2(I){1|B<3>,2|C<2>,2|C<3>}	C[6,6](C[6,6]B[6]C[6])(B[6]C[6,6]I)(C[6]C[6]){1|C<2>,1|H<1>,1|I<1>,2|C<3>}	I(B[6]C[6,6]2)	118.0010	0.000	1	118.0010	0.000	1	118.0010	0.000	1	118.0010	0.000	1	118.0010	0.000	1	118.0010	0.000	1
618	762	945	0:SP2_SP2_SP3	B[6]	C[6]	P	3:3:3:	3:3:1:	3:4:4:	C[6]-3:C[6]-3:P-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C-4:C-4:	B[6](C[6]C[6]H)2(PCC)	C[6](B[6]C[6]P)(C[6]C[6]H)(H)	P(B[6]C[6]2)(CC3)2	B[6](C[6]C[6]H)2(PCC){1|C<3>,2|H<1>}	C[6](B[6]C[6]P)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	P(B[6]C[6]2)(CC3)2	122.8345	8.625	4	122.8345	74.399	4	122.8345	74.399	4	122.8345	74.399	4	122.8345	74.399	4	122.8345	74.399	4
618	762	956	0:SP2_SP2_SP2	B[6]	C[6]	N	3:3:3:	3:3:1:	3:3:3:	C[6]-3:N[6]-3:N-3:	B[6]-3:C[6]-3:H-1:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]H)(N[6]C[6]C)(NC[6a]2)	C[6](B[6]N[6]N)(C[6]C[6]H)(H)	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]H)(N[6]C[6]C)(NC[6a]2){1|C<4>,3|H<1>}	C[6](B[6]N[6]N)(C[6]C[6]H)(H){2|C<4>,2|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	117.2950	0.000	1	117.2950	0.000	1	117.2950	0.000	1	117.2950	0.000	1	117.2950	0.000	1	117.2950	0.000	1
618	762	992	0:SP2_SP2_SP3	B[6]	C[6]	P	3:3:4:	3:3:1:	3:4:4:4:	C[6]-3:C[6]-3:P-4:	B[6]-3:C[6]-3:H-1:	B[6]-3:C-4:C-4:C-4:	B[6](C[6]C[6]H)2(PC3)	C[6](B[6]C[6]P)(C[6]C[6]H)(H)	P(B[6]C[6]2)(CB[6]HH)(CH3)2	B[6](C[6]C[6]H)2(PC3){1|C<3>,2|H<1>}	C[6](B[6]C[6]P)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	P(B[6]C[6]2)(CB[6]HH)(CH3)2	120.3595	0.477	2	120.3595	0.228	2	120.9428	0.552	4	120.9428	0.552	4	120.9428	0.552	4	120.9428	0.552	4
618	762	992	0:SP2_SP2_SP3	B[6]	C[6]	P	3:3:4:	3:3:1:	3:4:4:4:	C[6]-3:C[6]-3:P-4:	B[6]-3:C[6]-3:H-1:	B[6]-3:C-4:C-4:C-4:	B[6](C[6]C[6]H)2(PC3)	C[6](B[6]C[6]P)(C[6]C[6]H)(H)	P(B[6]C[6]2)(CCCH)(CC3)2	B[6](C[6]C[6]H)2(PC3){1|C<3>,2|H<1>}	C[6](B[6]C[6]P)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	P(B[6]C[6]2)(CCCH)(CC3)2	121.5260	0.257	2	121.5260	0.066	2	120.9428	0.552	4	120.9428	0.552	4	120.9428	0.552	4	120.9428	0.552	4
618	813	813	6:SP2_SP2_SP2	B[6]	N[5a,6]	N[5a,6]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a,6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	B[6](N[5a,6]C[5a,6a]C[5a,6])2(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H)	B[6](N[5a,6]C[5a,6a]C[5a,6])2(H){1|C<4>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H){1|C<4>,2|H<1>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H){1|C<4>,2|H<1>,5|C<3>}	116.0260	0.550	2	116.0260	0.303	2	116.0260	0.303	2	116.0260	0.303	2	116.0260	0.303	2	116.0260	0.303	2
618	813	951	0:SP2_SP-NON_SP2	B[6]	N[5a,6]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a,6]-3:H-1:	C[5a,6a]-3:C[5a,6]-3:B[6]-3:	B[6]-3:	B[6](N[5a,6]C[5a,6a]C[5a,6])2(H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H)	H(B[6]N[5a,6]2)	B[6](N[5a,6]C[5a,6a]C[5a,6])2(H){1|C<4>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]H){1|C<4>,2|H<1>,5|C<3>}	H(B[6]N[5a,6]2)	121.9850	0.596	4	121.9850	0.356	4	121.9850	0.356	4	121.9850	0.356	4	121.9850	0.356	4	121.9850	0.356	4
618	830	856	0:SP2_SP-NON_SP2	B[6]	F	N[6]	3:3:1:	3:	3:3:3:	N[6]-3:N[6]-3:F-1:	B[6]-3:	C[6a]-3:B[6]-3:C[6]-3:	B[6](N[6]C[6a]C[6])2(F)	F(B[6]N[6]2)	N[6](C[6a]C[6a]2)(B[6]N[6]F)(C[6]C[6]C)	B[6](N[6]C[6a]C[6])2(F){2|C<4>,5|C<3>}	F(B[6]N[6]2)	N[6](C[6a]C[6a]2)(B[6]N[6]F)(C[6]C[6]C){1|H<1>,2|C<4>,4|C<3>}	118.5015	0.028	2	118.5015	0.001	2	118.5015	0.001	2	118.5015	0.001	2	118.5015	0.001	2	118.5015	0.001	2
618	856	856	0:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:3:	3:4:3:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-3:	B[6,6]-3:C[6]-4:P-3:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PCC)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PCC)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PCC){1|P<3>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PCC){1|P<3>,2|H<1>,3|C<4>}	122.4540	0.000	1	122.4540	0.000	1	122.4540	0.000	1	122.4540	0.000	1	123.8312	1.503	6	123.8312	1.503	6
618	856	856	0:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:P-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu){1|P<4>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu){1|P<4>,2|H<1>,3|C<4>}	125.8170	0.000	1	125.8170	0.000	1	124.1066	1.310	5	124.1066	1.310	5	123.8312	1.503	6	123.8312	1.503	6
618	856	856	0:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:P-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Mo)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Mo)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Mo){1|P<4>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Mo){1|P<4>,2|H<1>,3|C<4>}	123.8790	1.121	2	123.8790	1.258	2	124.1066	1.310	5	124.1066	1.310	5	123.8312	1.503	6	123.8312	1.503	6
618	856	856	0:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:P-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Pd)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Pd)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Pd){1|P<4>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Pd){1|P<4>,2|H<1>,3|C<4>}	123.1910	0.000	1	123.1910	0.000	1	124.1066	1.310	5	124.1066	1.310	5	123.8312	1.503	6	123.8312	1.503	6
618	856	856	0:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:P-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PPdCC)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PPdCC)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PPdCC){1|P<4>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PPdCC){1|P<4>,2|H<1>,3|C<4>}	123.7670	0.000	1	123.7670	0.000	1	124.1066	1.310	5	124.1066	1.310	5	123.8312	1.503	6	123.8312	1.503	6
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6,6]	3:3:3:	3:4:3:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-3:	B[6,6]-3:C[6]-4:C[6]-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PCC)	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PCC){1|P<3>,2|H<1>,3|C<4>}	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2{2|C<4>,2|P<3>,4|H<1>}	118.7730	0.153	2	118.7730	0.023	2	118.8947	0.056	3	118.8947	0.056	3	118.1048	0.776	15	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6,6]	3:3:3:	3:4:3:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-3:	B[6,6]-3:C[6]-4:C[6]-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2)	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2){1|P<3>,2|H<1>,3|C<4>}	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2{2|C<4>,2|P<3>,4|H<1>}	119.1380	0.000	1	119.1380	0.000	1	118.8947	0.056	3	118.8947	0.056	3	118.1048	0.776	15	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:C[6]-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu)	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu){1|P<4>,2|H<1>,3|C<4>}	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2{2|C<4>,2|P<4>,4|H<1>}	117.0667	0.196	3	117.0667	0.038	3	117.9073	0.765	12	117.9073	0.765	12	118.1048	0.776	15	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:C[6]-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Mo)	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Mo){1|P<4>,2|H<1>,3|C<4>}	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2{2|C<4>,2|P<4>,4|H<1>}	117.9458	1.148	4	117.9458	1.318	4	117.9073	0.765	12	117.9073	0.765	12	118.1048	0.776	15	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:C[6]-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Pd)	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Pd){1|P<4>,2|H<1>,3|C<4>}	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2{2|C<4>,2|P<4>,4|H<1>}	118.3850	0.802	2	118.3850	0.643	2	117.9073	0.765	12	117.9073	0.765	12	118.1048	0.776	15	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:C[6]-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PNiCC)	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PNiCC){1|P<4>,2|H<1>,3|C<4>}	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2{2|C<4>,2|P<4>,4|H<1>}	118.9080	0.000	1	118.9080	0.000	1	117.9073	0.765	12	117.9073	0.765	12	118.1048	0.776	15	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:C[6]-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PPdCC)	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PPdCC){1|P<4>,2|H<1>,3|C<4>}	N[6,6](B[6,6]N[6]2)(C[6]C[6]HH)2{2|C<4>,2|P<4>,4|H<1>}	118.1135	0.276	2	118.1135	0.076	2	117.9073	0.765	12	117.9073	0.765	12	118.1048	0.776	15	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:3:	3:4:3:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-3:	B[6,6]-3:C[6]-4:P-3:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2){1|P<3>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2){1|P<3>,2|H<1>,3|C<4>}	121.7240	0.000	1	121.7240	0.000	1	121.7240	0.000	1	121.7240	0.000	1	123.2890	5.396	3	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:P-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu){1|P<4>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PC[6a]2Cu){1|P<4>,2|H<1>,3|C<4>}	125.9580	0.000	1	125.9580	0.000	1	124.0715	7.118	2	124.0715	7.118	2	123.2890	5.396	3	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6,6]	N[6]	N[6]	3:3:3:	3:4:4:	3:4:4:	N[6,6]-3:N[6]-3:N[6]-3:	B[6,6]-3:C[6]-4:P-4:	B[6,6]-3:C[6]-4:P-4:	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PNiCC)	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PNiCC)	B[6,6](N[6,6]C[6]2)(N[6]C[6]P)2{2|C<4>,8|H<1>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PNiCC){1|P<4>,2|H<1>,3|C<4>}	N[6](B[6,6]N[6,6]N[6])(C[6]C[6]HH)(PNiCC){1|P<4>,2|H<1>,3|C<4>}	122.1850	0.000	1	122.1850	0.000	1	124.0715	7.118	2	124.0715	7.118	2	123.2890	5.396	3	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:1:	3:3:1:	3:3:1:	N[6]-3:N[6]-3:H-1:	C[6,6a]-3:B[6]-3:H-1:	C[6,6a]-3:B[6]-3:H-1:	B[6](N[6]C[6,6a]H)2(H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]H)(H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]H)(H)	B[6](N[6]C[6,6a]H)2(H){3|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]H)(H){2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]H)(H){2|H<1>,3|C<3>}	116.8610	0.000	1	116.8610	0.000	1	116.8610	0.000	1	116.8610	0.000	1	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:1:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:F-1:	C[6a]-3:B[6]-3:C[6]-3:	C[6a]-3:B[6]-3:C[6]-3:	B[6](N[6]C[6a]C[6])2(F)	N[6](C[6a]C[6a]2)(B[6]N[6]F)(C[6]C[6]C)	N[6](C[6a]C[6a]2)(B[6]N[6]F)(C[6]C[6]C)	B[6](N[6]C[6a]C[6])2(F){2|C<4>,5|C<3>}	N[6](C[6a]C[6a]2)(B[6]N[6]F)(C[6]C[6]C){1|H<1>,2|C<4>,4|C<3>}	N[6](C[6a]C[6a]2)(B[6]N[6]F)(C[6]C[6]C){1|H<1>,2|C<4>,4|C<3>}	122.9970	0.000	1	122.9970	0.000	1	122.9970	0.000	1	122.9970	0.000	1	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:1:	3:4:3:	3:4:3:	N[6]-3:N[6]-3:H-1:	C[6a]-3:C[6]-4:B[6]-3:	C[6a]-3:C[6]-4:B[6]-3:	B[6](N[6]C[6a]C[6])2(H)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(B[6]N[6]H)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(B[6]N[6]H)	B[6](N[6]C[6a]C[6])2(H){2|H<1>,3|C<4>,4|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(B[6]N[6]H){3|C<3>,5|C<4>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(B[6]N[6]H){3|C<3>,5|C<4>}	121.4590	0.000	1	121.4590	0.000	1	121.4590	0.000	1	121.4590	0.000	1	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:1:	4:3:3:	4:3:3:	N[6]-3:N[6]-3:S-1:	P[6]-4:C[6a]-3:B[6]-3:	P[6]-4:C[6a]-3:B[6]-3:	B[6](N[6]C[6a]P[6])2(S)	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]S)	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]S)	B[6](N[6]C[6a]P[6])2(S){1|N<2>,8|C<3>}	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]S){1|P<4>,2|C<4>,7|C<3>}	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]S){1|P<4>,2|C<4>,7|C<3>}	116.9640	0.338	2	116.9640	0.114	2	116.9640	0.114	2	117.2520	0.306	3	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:1:	4:3:3:	4:3:3:	N[6]-3:N[6]-3:Se-1:	P[6]-4:C[6a]-3:B[6]-3:	P[6]-4:C[6a]-3:B[6]-3:	B[6](N[6]C[6a]P[6])2(Se)	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]Se)	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]Se)	B[6](N[6]C[6a]P[6])2(Se){1|N<2>,8|C<3>}	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]Se){1|P<4>,2|C<4>,7|C<3>}	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]Se){1|P<4>,2|C<4>,7|C<3>}	117.8280	0.000	1	117.8280	0.000	1	117.8280	0.000	1	117.2520	0.306	3	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:1:	4:3:4:	3:3:4:	N[6]-3:N[6]-3:H-1:	C[6]-4:B[6]-3:C-4:	B[6]-3:C[6]-3:C-4:	B[6](N[6]C[6]C)2(H)	N[6](C[6]N[6]HH)(B[6]N[6]H)(CCCH)	N[6](B[6]N[6]H)(C[6]N[6]N)(CCCH)	B[6](N[6]C[6]C)2(H){2|H<1>,2|N<3>}	N[6](C[6]N[6]HH)(B[6]N[6]H)(CCCH){1|C<3>,2|C<4>}	N[6](B[6]N[6]H)(C[6]N[6]N)(CCCH){3|C<4>}	116.6300	0.000	1	116.6300	0.000	1	116.6300	0.000	1	116.6300	0.000	1	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:2:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:O-2:	C[6a]-3:B[6]-3:C[6]-3:	C[6a]-3:B[6]-3:C[6]-3:	B[6](N[6]C[6a]C[6])2(OAl)	N[6](C[6a]C[6a]2)(B[6]N[6]O)(C[6]C[6]C)	N[6](C[6a]C[6a]2)(B[6]N[6]O)(C[6]C[6]C)	B[6](N[6]C[6a]C[6])2(OAl){2|C<4>,5|C<3>}	N[6](C[6a]C[6a]2)(B[6]N[6]O)(C[6]C[6]C){1|H<1>,2|F<1>,4|C<3>}	N[6](C[6a]C[6a]2)(B[6]N[6]O)(C[6]C[6]C){1|H<1>,2|F<1>,4|C<3>}	113.9410	0.000	1	113.9410	0.000	1	113.9410	0.000	1	113.9410	0.000	1	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:3:	3:3:3:	3:3:2:	N[6]-3:N[6]-3:N-3:	C[6a]-3:B[6]-3:C[6]-3:	C[6a]-3:B[6]-3:Ge[6]-2:	B[6](N[6]C[6a]Ge[6])(N[6]C[6a]C[6])(NCC)	N[6](C[6a]C[6a]2)(B[6]N[6]N)(C[6]N[6]O)	N[6](C[6a]C[6a]2)(B[6]N[6]N)(Ge[6]N[6])	B[6](N[6]C[6a]Ge[6])(N[6]C[6a]C[6])(NCC){1|N<3>,1|O<1>,4|C<3>}	N[6](C[6a]C[6a]2)(B[6]N[6]N)(C[6]N[6]O){1|Ge<2>,3|C<3>,3|C<4>}	N[6](C[6a]C[6a]2)(B[6]N[6]N)(Ge[6]N[6]){3|C<4>,4|C<3>}	114.8770	2.272	3	114.8770	5.162	3	114.8770	5.162	3	114.8770	5.162	3	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6]-3:	B[6]-3:C[6a]-3:C[6]-3:	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2)	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C)	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C)	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2){2|C<4>,2|F<1>,7|C<3>}	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C){1|H<1>,2|C<4>,6|C<3>}	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C){1|H<1>,2|C<4>,6|C<3>}	117.5160	0.000	1	116.0440	4.334	2	116.0440	4.334	2	116.0440	4.334	2	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:C[6a]-3:	B[6]-3:C[6a]-3:C[6]-3:	B[6]-3:C[6a]-3:C[6]-3:	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2)	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C)	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C)	B[6](N[6]C[6a]C[6])2(C[6a]C[6a]2){2|C<4>,2|H<1>,7|C<3>}	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C){1|H<1>,2|C<4>,6|C<3>}	N[6](B[6]C[6a]N[6])(C[6a]C[6a]2)(C[6]C[6]C){1|H<1>,2|C<4>,6|C<3>}	114.5720	0.000	1	116.0440	4.334	2	116.0440	4.334	2	116.0440	4.334	2	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:3:	3:4:2:	3:3:3:	N[6]-3:C[6a]-3:N[6]-3:	B[6]-3:C[6]-4:C[6]-2:	B[6]-3:B[6]-3:C[6a]-3:	B[6](N[6]C[6a]B[6])(C[6a]C[6a]2)(N[6]C[6]2)	N[6](B[6]C[6a]N[6])(C[6]C[6]2H)(C[6]N[6])	N[6](B[6]C[6a]N[6])2(C[6a]C[6a]2)	B[6](N[6]C[6a]B[6])(C[6a]C[6a]2)(N[6]C[6]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	N[6](B[6]C[6a]N[6])(C[6]C[6]2H)(C[6]N[6]){1|B<3>,3|C<3>,3|C<4>,4|H<1>}	N[6](B[6]C[6a]N[6])2(C[6a]C[6a]2){1|C<2>,4|C<4>,6|C<3>}	116.2735	0.042	2	116.2735	0.002	2	116.2735	0.002	2	116.2735	0.002	2	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP2_SP2	B[6]	N[6]	N[6]	3:3:4:	3:3:3:	4:3:1:	N[6]-3:N[6]-3:C-4:	B[6]-3:C[6a]-3:B[6]-3:	C[6,6]-4:B[6]-3:H-1:	B[6](N[6]C[6a]B[6])(N[6]C[6,6]H)(CH3)	N[6](B[6]C[6,6]C)(C[6a]C[6a]2)(B[6]N[6]C)	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]N[6]C)(H)	B[6](N[6]C[6a]B[6])(N[6]C[6,6]H)(CH3){1|Cr<9>,2|C<3>,3|C<4>}	N[6](B[6]C[6,6]C)(C[6a]C[6a]2)(B[6]N[6]C){1|Cr<9>,2|C<3>,2|H<1>,3|C<4>}	N[6](C[6,6]C[6,6]C[6]Cr)(B[6]N[6]C)(H){1|B<3>,1|C<3>,3|C<4>}	117.1455	0.514	2	117.1455	0.264	2	117.1455	0.264	2	117.1455	0.264	2	116.8942	6.084	17	117.9611	6.583	35
618	856	856	6:SP2_SP3_SP3	B[3x6]	N[6,6]	N[6,6]	3:3:3:	4:3:3:	4:3:3:	N[6,6]-3:N[6,6]-3:N[6,6]-3:	Si[6,6]-4:B[3x6]-3:C[6a]-3:	Si[6,6]-4:B[3x6]-3:C[6a]-3:	B[3x6](N[6,6]Si[6,6]C[6a])3	N[6,6](Si[6,6]C[3x6]CC)(B[3x6]N[6,6]2)(C[6a]C[6a]2)	N[6,6](Si[6,6]C[3x6]CC)(B[3x6]N[6,6]2)(C[6a]C[6a]2)	B[3x6](N[6,6]Si[6,6]C[6a])3{6|C<3>,7|C<4>}	N[6,6](Si[6,6]C[3x6]CC)(B[3x6]N[6,6]2)(C[6a]C[6a]2){2|Si<4>,3|H<1>,4|C<3>}	N[6,6](Si[6,6]C[3x6]CC)(B[3x6]N[6,6]2)(C[6a]C[6a]2){2|Si<4>,3|H<1>,4|C<3>}	118.5720	0.437	3	118.5720	0.191	3	118.5720	0.191	3	118.5720	0.191	3	118.5720	0.191	3	118.5720	0.191	3
618	856	893	0:SP2_SP2_SP2	B[6]	N[6]	O	3:3:2:	3:3:3:	3:1:	C[6,6a]-3:N[6]-3:O-2:	B[6]-3:C[6a]-3:C[6]-3:	B[6]-3:H-1:	B[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(OH)	N[6](B[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]N[6]S)	O(B[6]C[6,6a]N[6])(H)	B[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(OH){1|H<1>,1|N<3>,1|S<1>,4|C<3>}	N[6](B[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]N[6]S){3|H<1>,4|C<3>}	O(B[6]C[6,6a]N[6])(H)	117.0935	0.042	2	117.0935	0.002	2	117.0935	0.002	2	117.0935	0.002	2	118.0318	1.351	4	118.0318	1.351	4
618	856	893	0:SP2_SP2_SP2	B[6]	N[6]	O	3:3:2:	3:4:3:	3:3:	C[6]-3:N[6]-3:O-2:	C[6a]-3:C[6]-4:B[6]-3:	B[6]-3:C[6a]-3:	B[6](C[6]B[5a]N[6])(N[6]C[6a]C[6])(OC[6a])	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O)	O(B[6]C[6]N[6])(C[6a]C[6a]2)	B[6](C[6]B[5a]N[6])(N[6]C[6a]C[6])(OC[6a]){1|C<4>,2|H<1>,3|C<3>,3|O<2>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O){1|B<4>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(B[6]C[6]N[6])(C[6a]C[6a]2)	118.4550	0.000	1	118.4550	0.000	1	118.4550	0.000	1	118.4550	0.000	1	118.0318	1.351	4	118.0318	1.351	4
618	856	893	0:SP2_SP2_SP2	B[6]	N[6]	O	3:4:2:	3:4:3:	3:3:	N[6]-3:C[6]-4:O-2:	C[6a]-3:C[6]-4:B[6]-3:	B[6]-3:B-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(OB)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O)	O(B[6]C[6]N[6])(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(OB){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]O){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	O(B[6]C[6]N[6])(BC[6a]2)	119.4850	0.000	1	119.4850	0.000	1	119.4850	0.000	1	119.4850	0.000	1	118.0318	1.351	4	118.0318	1.351	4
618	856	909	0:SP2_SP2_SP2	B[6]	N[6]	S	3:4:2:	3:4:3:	3:3:	N[6]-3:C[6]-4:S-2:	C[6a]-3:C[6]-4:B[6]-3:	B[6]-3:B-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]S)	S(B[6]C[6]N[6])(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]S){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	S(B[6]C[6]N[6])(BC[6a]2)	119.2240	0.000	1	119.2240	0.000	1	119.2240	0.000	1	119.2240	0.000	1	119.2240	0.000	1	119.2240	0.000	1
618	856	951	0:SP2_SP-NON_SP2	B[6]	N[6]	H	3:3:1:	3:3:1:	3:	N[6]-3:N[6]-3:H-1:	C[6,6a]-3:B[6]-3:H-1:	B[6]-3:	B[6](N[6]C[6,6a]H)2(H)	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]H)(H)	H(B[6]N[6]2)	B[6](N[6]C[6,6a]H)2(H){3|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]H)(H){2|H<1>,3|C<3>}	H(B[6]N[6]2)	121.5650	0.621	2	121.5650	0.385	2	121.5650	0.385	2	121.5650	0.385	2	120.8166	1.133	8	120.8166	1.133	8
618	856	951	0:SP2_SP-NON_SP2	B[6]	N[6]	H	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6]-3:H-1:	B[6]-3:B[6]-3:C[6a]-3:	B[6]-3:	B[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6a]B[6])(H)	N[6](B[6]C[6,6a]H)2(C[6a]C[6a]2)	H(B[6]C[6,6a]N[6])	B[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6a]B[6])(H){2|H<1>,5|C<3>}	N[6](B[6]C[6,6a]H)2(C[6a]C[6a]2){7|C<3>}	H(B[6]C[6,6a]N[6])	120.7455	0.342	2	120.7455	0.117	2	120.7455	0.117	2	120.7455	0.117	2	120.8166	1.133	8	120.8166	1.133	8
618	856	951	0:SP2_SP-NON_SP2	B[6]	N[6]	H	3:3:1:	3:3:4:	3:	N[6]-3:N[6]-3:H-1:	B[6]-3:C[6]-3:C-4:	B[6]-3:	B[6](N[6]C[6]C)2(H)	N[6](B[6]N[6]H)(C[6]N[6]N)(CCCH)	H(B[6]N[6]2)	B[6](N[6]C[6]C)2(H){2|H<1>,2|N<3>}	N[6](B[6]N[6]H)(C[6]N[6]N)(CCCH){3|C<4>}	H(B[6]N[6]2)	121.7050	0.000	1	121.7050	0.000	1	121.7050	0.000	1	121.7050	0.000	1	120.8166	1.133	8	120.8166	1.133	8
618	856	951	0:SP2_SP-NON_SP2	B[6]	N[6]	H	3:3:1:	3:4:3:	3:	N[6]-3:N[6]-3:H-1:	C[6a]-3:C[6]-4:B[6]-3:	B[6]-3:	B[6](N[6]C[6a]C[6])2(H)	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(B[6]N[6]H)	H(B[6]N[6]2)	B[6](N[6]C[6a]C[6])2(H){2|H<1>,3|C<4>,4|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]CH)(B[6]N[6]H){3|C<3>,5|C<4>}	H(B[6]N[6]2)	119.2705	0.073	2	119.2705	0.005	2	119.2705	0.005	2	119.2705	0.005	2	120.8166	1.133	8	120.8166	1.133	8
618	856	951	0:SP2_SP-NON_SP2	B[6]	N[6]	H	3:3:1:	4:3:4:	3:	N[6]-3:N[6]-3:H-1:	C[6]-4:B[6]-3:C-4:	B[6]-3:	B[6](N[6]C[6]C)2(H)	N[6](C[6]N[6]HH)(B[6]N[6]H)(CCCH)	H(B[6]N[6]2)	B[6](N[6]C[6]C)2(H){2|H<1>,2|N<3>}	N[6](C[6]N[6]HH)(B[6]N[6]H)(CCCH){1|C<3>,2|C<4>}	H(B[6]N[6]2)	121.6660	0.000	1	121.6660	0.000	1	121.6660	0.000	1	121.6660	0.000	1	120.8166	1.133	8	120.8166	1.133	8
618	856	956	0:SP2_SP2_SP2	B[6]	N[6,6]	N	3:3:3:	3:3:3:	3:4:4:	N[6,6]-3:B[6]-3:N-3:	C[6,6a]-3:B[3x6]-3:B[6]-3:	B[6]-3:C-4:C-4:	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC)	N[6,6](C[6,6a]C[6,6a,6a]C[6a])(B[3x6]B[6,6,6a]N[6,6])(B[6]B[6]N)	N(B[6]N[6,6]B[6])(CH3)2	B[6](N[6,6]C[6,6a]B[3x6])(B[6]N[6,6a]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N[6,6](C[6,6a]C[6,6a,6a]C[6a])(B[3x6]B[6,6,6a]N[6,6])(B[6]B[6]N){1|B<3>,1|H<1>,3|C<3>,3|N<3>}	N(B[6]N[6,6]B[6])(CH3)2	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	3:3:3:	3:3:2:	3:4:4:	N[6]-3:N[6]-3:N-3:	C[6a]-3:B[6]-3:Ge[6]-2:	B[6]-3:C-4:C-4:	B[6](N[6]C[6a]Ge[6])(N[6]C[6a]C[6])(NCC)	N[6](C[6a]C[6a]2)(B[6]N[6]N)(Ge[6]N[6])	N(B[6]N[6]2)(CCCH)2	B[6](N[6]C[6a]Ge[6])(N[6]C[6a]C[6])(NCC){1|N<3>,1|O<1>,4|C<3>}	N[6](C[6a]C[6a]2)(B[6]N[6]N)(Ge[6]N[6]){3|C<4>,4|C<3>}	N(B[6]N[6]2)(CCCH)2	124.3960	2.473	3	124.3960	6.114	3	124.3960	6.114	3	124.3960	6.114	3	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	3:3:3:	3:3:3:	3:4:4:	N[6]-3:B[6]-3:N-3:	C[6a]-3:B[6]-3:B[6]-3:	B[6]-3:C-4:C-4:	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC)	N[6](C[6a]C[6a]2)(B[6]B[6]N)2	N(B[6]B[6]N[6])(CH3)2	B[6](N[6]C[6a]B[6])(B[6]N[6]N)(NCC){1|B<3>,1|N<3>,3|C<3>}	N[6](C[6a]C[6a]2)(B[6]B[6]N)2{2|C<3>,2|H<1>,3|N<3>}	N(B[6]B[6]N[6])(CH3)2	123.1610	0.873	2	123.1610	0.761	2	123.1610	0.761	2	121.6710	2.324	5	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	3:3:3:	3:3:3:	3:4:4:	N[6]-3:N[6]-3:N-3:	C[6a]-3:B[6]-3:C[6]-3:	B[6]-3:C-4:C-4:	B[6](N[6]C[6a]Ge[6])(N[6]C[6a]C[6])(NCC)	N[6](C[6a]C[6a]2)(B[6]N[6]N)(C[6]N[6]O)	N(B[6]N[6]2)(CCCH)2	B[6](N[6]C[6a]Ge[6])(N[6]C[6a]C[6])(NCC){1|N<3>,1|O<1>,4|C<3>}	N[6](C[6a]C[6a]2)(B[6]N[6]N)(C[6]N[6]O){1|Ge<2>,3|C<3>,3|C<4>}	N(B[6]N[6]2)(CCCH)2	120.6777	0.753	3	120.6777	0.566	3	120.6777	0.566	3	121.6710	2.324	5	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	3:3:3:	4:3:4:	3:3:3:	C[6]-3:N[6]-3:N-3:	C[6]-4:B[6]-3:C-4:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]H)(N[6]C[6]C)(NC[6a]2)	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3)	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]H)(N[6]C[6]C)(NC[6a]2){1|C<4>,3|H<1>}	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3){1|C<3>,3|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	124.3400	0.000	1	124.3400	0.000	1	124.3400	0.000	1	124.3400	0.000	1	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	3:4:3:	3:4:3:	3:3:2:	N[6]-3:C[6]-4:N-3:	C[6a]-3:C[6]-4:B[6]-3:	B[6]-3:B-3:N-2:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NBN)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N)	N(B[6]C[6]N[6])(BC[6a]2)(NN)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NBN){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	N(B[6]C[6]N[6])(BC[6a]2)(NN)	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	3:4:3:	3:4:3:	3:3:3:	N[6]-3:C[6]-4:N-3:	C[6a]-3:C[6]-4:B[6]-3:	B[6]-3:C[6a]-3:B-3:	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NC[6a]B)	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N)	N(B[6]C[6]N[6])(C[6a]C[6a]2)(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(NC[6a]B){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]C[6]HH)(B[6]C[6]N){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)(BC[6a]2)	121.1530	0.000	1	121.1530	0.000	1	121.1530	0.000	1	121.1530	0.000	1	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	4:3:3:	3:3:4:	3:3:3:	C[6]-4:N[6]-3:N-3:	B[6]-3:C[6]-3:C-4:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	N[6](B[6]C[6]N)(C[6]C[6]H)(CC3)	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<3>,3|H<1>}	N[6](B[6]C[6]N)(C[6]C[6]H)(CC3){1|C<4>,3|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	123.1675	0.568	2	123.1675	0.322	2	123.1675	0.322	2	123.1675	0.322	2	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	4:3:3:	4:3:4:	3:3:3:	C[6]-4:N[6]-3:N-3:	C[6]-4:B[6]-3:C-4:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3)	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<3>,3|H<1>}	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3){1|C<3>,3|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	123.4560	0.420	2	123.3573	0.117	3	123.3573	0.117	3	123.3573	0.117	3	122.7901	2.996	16	122.7532	2.832	17
618	856	956	0:SP2_SP2_SP2	B[6]	N[6]	N	4:3:3:	4:3:4:	3:3:3:	C[6]-4:N[6]-3:N-3:	C[6]-4:B[6]-3:C-4:	B[6]-3:C[6a]-3:C[6a]-3:	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2)	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3)	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	B[6](C[6]C[6]HH)(N[6]C[6]C)(NC[6a]2){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)(B[6]C[6]N)(CC3){1|C<4>,4|H<1>}	N(B[6]C[6]N[6])(C[6a]C[6a]2)2	123.1600	0.000	1	123.3573	0.117	3	123.3573	0.117	3	123.3573	0.117	3	122.7901	2.996	16	122.7532	2.832	17
618	856	977	0:SP2_SP-NON_SP2	B[6]	N[6]	S	3:3:1:	4:3:3:	3:	N[6]-3:N[6]-3:S-1:	P[6]-4:C[6a]-3:B[6]-3:	B[6]-3:	B[6](N[6]C[6a]P[6])2(S)	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]S)	S(B[6]N[6]2)	B[6](N[6]C[6a]P[6])2(S){1|N<2>,8|C<3>}	N[6](P[6]C[6a]2N[6])(C[6a]C[6a]2)(B[6]N[6]S){1|P<4>,2|C<4>,7|C<3>}	S(B[6]N[6]2)	121.5175	0.169	2	121.5175	0.029	2	121.5175	0.029	2	121.5175	0.029	2	121.5175	0.029	2	121.5175	0.029	2
618	874	956	0:SP2_SP2_SP3	B[6,6]	B[6,6]	N	4:4:3:	4:3:4:4:	3:4:4:	C[3x6]-4:B[6,6]-4:N-3:	C[3x6]-4:B[6,6]-3:N-4:N-4:	B[6,6]-3:C-4:C-4:	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]NN)(NCC)	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCCH)2	N(B[6,6]B[6,6]C[3x6])(CH3)2	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]NN)(NCC){1|H<1>,4|C<3>}	B[6,6](C[3x6]C[6,6,6a]2H)(B[6,6]C[3x6]N)(NCCH)2{1|H<1>,4|C<3>}	N(B[6,6]B[6,6]C[3x6])(CH3)2	130.4020	0.000	1	130.4020	0.000	1	130.4020	0.000	1	130.4020	0.000	1	130.4020	0.000	1	130.4020	0.000	1
618	983	996	0:SP2_SP1_SP3	B[6,6]	C	Si[4,6,6]	4:4:2:	3:1:	5:3:3:3:	Si[4,6,6]-4:Si[4,6,6]-4:C-2:	B[6,6]-3:O-1:	C[3x3,4,3x5,16x6]-5:B[6,6]-3:N[4]-3:N[4]-3:	B[6,6](Si[4,6,6]C[3x3,4,3x5,16x6]N[4]2)2(CO)	C(B[6,6]Si[4,6,6]2)(O)	Si[4,6,6](C[3x3,4,3x5,16x6]B[4x3,4,5x5,22x6]2B[5x3,4x5,17x6]2)(B[6,6]Si[4,6,6]C)(N[4]C[4]C)2	B[6,6](Si[4,6,6]C[3x3,4,3x5,16x6]N[4]2)2(CO){2|C<3>,4|C<4>,6|B<6>}	C(B[6,6]Si[4,6,6]2)(O)	Si[4,6,6](C[3x3,4,3x5,16x6]B[4x3,4,5x5,22x6]2B[5x3,4x5,17x6]2)(B[6,6]Si[4,6,6]C)(N[4]C[4]C)2{1|C<3>,1|C<5>,2|N<3>,4|H<1>,5|B<6>}	125.6105	7.403	2	125.6105	54.800	2	125.6105	54.800	2	125.6105	54.800	2	125.6105	54.800	2	125.6105	54.800	2
618	996	996	6:SP2_SP3_SP3	B[6,6]	Si[4,6,6]	Si[4,6,6]	4:4:2:	5:3:3:3:	5:3:3:3:	Si[4,6,6]-4:Si[4,6,6]-4:C-2:	C[3x3,4,3x5,16x6]-5:B[6,6]-3:N[4]-3:N[4]-3:	C[3x3,4,3x5,16x6]-5:B[6,6]-3:N[4]-3:N[4]-3:	B[6,6](Si[4,6,6]C[3x3,4,3x5,16x6]N[4]2)2(CO)	Si[4,6,6](C[3x3,4,3x5,16x6]B[4x3,4,5x5,22x6]2B[5x3,4x5,17x6]2)(B[6,6]Si[4,6,6]C)(N[4]C[4]C)2	Si[4,6,6](C[3x3,4,3x5,16x6]B[4x3,4,5x5,22x6]2B[5x3,4x5,17x6]2)(B[6,6]Si[4,6,6]C)(N[4]C[4]C)2	B[6,6](Si[4,6,6]C[3x3,4,3x5,16x6]N[4]2)2(CO){2|C<3>,4|C<4>,6|B<6>}	Si[4,6,6](C[3x3,4,3x5,16x6]B[4x3,4,5x5,22x6]2B[5x3,4x5,17x6]2)(B[6,6]Si[4,6,6]C)(N[4]C[4]C)2{1|C<3>,1|C<5>,2|N<3>,4|H<1>,5|B<6>}	Si[4,6,6](C[3x3,4,3x5,16x6]B[4x3,4,5x5,22x6]2B[5x3,4x5,17x6]2)(B[6,6]Si[4,6,6]C)(N[4]C[4]C)2{1|C<3>,1|C<5>,2|N<3>,4|H<1>,5|B<6>}	108.6850	0.000	1	108.6850	0.000	1	108.6850	0.000	1	108.6850	0.000	1	108.6850	0.000	1	108.6850	0.000	1
622	2	2	6:SP2_SP2_SP2	O[6]	B[5,6]	B[5,6]	3:3:	3:3:2:	3:3:2:	B[5,6]-3:B[5,6]-3:	O[5,6,6]-3:C[5]-3:O[6]-2:	O[5,6]-3:C[5]-3:O[6]-2:	O[6](B[5,6]O[5,6,6]C[5])(B[5,6]O[5,6]C[5])	B[5,6](O[5,6,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(O[6]B[5,6])	B[5,6](O[5,6]B[5,6,6]B[5])(C[5]C[6a]C[5])(O[6]B[5,6])	O[6](B[5,6]O[5,6,6]C[5])(B[5,6]O[5,6]C[5]){3|B<4>,4|C<3>}	B[5,6](O[5,6,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(O[6]B[5,6]){1|Cl<1>,3|O<3>,5|C<3>}	B[5,6](O[5,6]B[5,6,6]B[5])(C[5]C[6a]C[5])(O[6]B[5,6]){2|Cl<1>,2|O<3>,5|C<3>}	122.7930	0.000	1	122.7930	0.000	1	122.7930	0.000	1	122.7930	0.000	1	122.7930	0.000	1	122.7930	0.000	1
622	14	14	6:SP3_SP3_SP3	O[6,6]	P[3x6]	P[3x6]	3:3:	2:2:2:	2:2:2:	P[3x6]-3:P[3x6]-3:	O[6,6]-2:O[6,6]-2:O[6,6]-2:	O[6,6]-2:O[6,6]-2:O[6,6]-2:	O[6,6](P[3x6]O[6,6]2)2	P[3x6](O[6,6]P[3x6])3	P[3x6](O[6,6]P[3x6])3	O[6,6](P[3x6]O[6,6]2)2{1|P<3>,1|P<4>}	P[3x6](O[6,6]P[3x6])3{1|Fe<5>,3|O<2>}	P[3x6](O[6,6]P[3x6])3{1|Fe<5>,3|O<2>}	127.4737	0.324	3	127.4737	0.105	3	127.4737	0.105	3	127.4737	0.105	3	127.4737	0.105	3	127.4737	0.105	3
622	14	466	6:SP3_SP3_SP3	O[6,6]	P[3x6]	C[6,6]	4:3:	2:2:2:	3:2:1:1:	C[6,6]-4:P[3x6]-3:	O[6,6]-2:O[6,6]-2:O[6,6]-2:	P[3x6]-3:O[6,6]-2:H-1:H-1:	O[6,6](C[6,6]P[3x6]HH)(P[3x6]O[6,6]2)	P[3x6](O[6,6]C[6,6])3	C[6,6](P[3x6]C[6,6]2)(O[6,6]P[3x6])(H)2	O[6,6](C[6,6]P[3x6]HH)(P[3x6]O[6,6]2){2|C<4>}	P[3x6](O[6,6]C[6,6])3{1|P<3>,6|H<1>}	C[6,6](P[3x6]C[6,6]2)(O[6,6]P[3x6])(H)2{2|O<2>,4|H<1>}	122.1450	0.204	2	122.1450	0.041	2	122.1450	0.041	2	122.1450	0.041	2	118.4288	5.322	8	118.7118	4.497	10
622	14	466	6:SP3_SP3_SP3	O[6,6]	P[3x6]	C[6,6]	4:3:	2:2:2:	4:2:1:1:	C[6,6]-4:P[3x6]-3:	O[6,6]-2:O[6,6]-2:O[6,6]-2:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[6,6]C[3x6]HH)(P[3x6]O[6,6]2)	P[3x6](O[6,6]C[6,6])3	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])(H)2	O[6,6](C[6,6]C[3x6]HH)(P[3x6]O[6,6]2){3|C<4>}	P[3x6](O[6,6]C[6,6])3{1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]P[3x6])(H)2{2|O<2>,4|H<1>}	117.1900	0.276	6	117.1900	0.076	6	117.1900	0.076	6	117.1900	0.076	6	118.4288	5.322	8	118.7118	4.497	10
622	14	466	6:SP3_SP3_SP3	O[6]	P[6]	C[6]	4:3:	2:2:2:	4:2:1:1:	C[6]-4:P[6]-3:	O[6]-2:O[6]-2:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(P[6]O[6]O)	P[6](O[6]C[6])2(OC[6a])	C[6](C[6]C[6]CC)(O[6]P[6])(H)2	O[6](C[6]C[6]HH)(P[6]O[6]O){3|C<4>}	P[6](O[6]C[6])2(OC[6a]){1|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(O[6]P[6])(H)2{2|H<1>,2|O<2>}	119.8440	0.132	2	119.8440	0.017	2	119.8440	0.017	2	119.8440	0.017	2	119.8440	0.017	2	118.7118	4.497	10
622	14	643	6:SP2_SP2_SP3	O[6]	P[6,6]	C[6,6a]	3:3:	3:2:2:	3:3:2:	C[6,6a]-3:P[6,6]-3:	N[3x6]-3:O[6]-2:O[6]-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[3x6]O[6])	P[6,6](N[3x6]C[6,6]2)(O[6]C[6,6a])2	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]C)(O[6]P[6,6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[3x6]O[6]){1|C<4>,5|C<3>}	P[6,6](N[3x6]C[6,6]2)(O[6]C[6,6a])2{6|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]C)(O[6]P[6,6]){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	111.7525	1.664	2	111.7525	2.768	2	111.7525	2.768	2	121.5421	37.437	8	121.5421	37.437	8	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6,6]	C[6,6a]	3:3:	3:2:2:	3:3:2:	C[6,6a]-3:P[6,6]-3:	N[6,6]-3:O[6]-2:O[6]-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[6,6]O[6])	P[6,6](N[6,6]C[6,6]C[5])(O[6]C[6,6a])2	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(O[6]P[6,6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[6,6]O[6]){1|H<1>,2|C<4>,3|C<3>}	P[6,6](N[6,6]C[6,6]C[5])(O[6]C[6,6a])2{1|C<4>,2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(O[6]P[6,6]){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	125.0245	0.702	2	125.0245	0.493	2	124.8053	0.745	6	121.5421	37.437	8	121.5421	37.437	8	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6,6]	C[6,6a]	3:3:	3:2:2:	3:3:2:	C[6,6a]-3:P[6,6]-3:	N[6,6]-3:O[6]-2:O[6]-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[6,6]O[6])	P[6,6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])2	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(O[6]P[6,6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[6,6]O[6]){1|H<1>,2|C<4>,3|C<3>}	P[6,6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])2{1|C<4>,2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(O[6]P[6,6]){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	124.5835	0.356	2	124.5835	0.127	2	124.8053	0.745	6	121.5421	37.437	8	121.5421	37.437	8	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6,6]	C[6,6a]	3:3:	3:2:2:	3:3:2:	C[6,6a]-3:P[6,6]-3:	N[6,6]-3:O[6]-2:O[6]-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[6,6]O[6])	P[6,6](N[6,6]C[6,6]C[6a])(O[6]C[6,6a])2	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(O[6]P[6,6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6,6]N[6,6]O[6]){1|C<4>,1|H<1>,4|C<3>}	P[6,6](N[6,6]C[6,6]C[6a])(O[6]C[6,6a])2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(O[6]P[6,6]){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	124.8080	1.706	2	124.8080	2.909	2	124.8053	0.745	6	121.5421	37.437	8	121.5421	37.437	8	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6]	C[6,6a]	3:3:	2:2:1:	3:3:2:	C[6,6a]-3:P[6]-3:	O[6]-2:O[6]-2:Cl-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]Cl)	P[6](O[6]C[6,6a])(O[6]C[6])(Cl)	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]C[6a]H)(O[6]P[6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]Cl){1|H<1>,3|C<3>}	P[6](O[6]C[6,6a])(O[6]C[6])(Cl){1|O<1>,2|C<3>}	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]C[6a]H)(O[6]P[6]){1|Cl<1>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	122.7790	0.000	1	122.7790	0.000	1	123.1085	0.217	2	123.1085	0.217	2	122.2972	1.169	5	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6]	C[6,6a]	3:3:	2:2:1:	3:3:2:	C[6,6a]-3:P[6]-3:	O[6]-2:O[6]-2:Cl-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]Cl)	P[6](O[6]C[6,6a])(O[6]C[6])(Cl)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]H)(O[6]P[6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]Cl){1|H<1>,3|C<3>}	P[6](O[6]C[6,6a])(O[6]C[6])(Cl){1|O<1>,2|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a,6a]H)(O[6]P[6]){1|Cl<1>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	123.4380	0.000	1	123.4380	0.000	1	123.1085	0.217	2	123.1085	0.217	2	122.2972	1.169	5	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6]	C[6,6a]	3:3:	2:2:2:	3:3:2:	C[6,6a]-3:P[6]-3:	O[6]-2:O[6]-2:O-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]O)	P[6](O[6]C[6,6a])(O[6]C[6])(OC[6a])	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(O[6]P[6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]O){1|C<4>,3|C<3>}	P[6](O[6]C[6,6a])(O[6]C[6])(OC[6a]){1|O<1>,2|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(O[6]P[6]){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	122.9690	0.000	1	122.9690	0.000	1	122.1445	1.360	2	122.1445	1.360	2	122.2972	1.169	5	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6]	C[6,6a]	3:3:	2:2:2:	3:3:2:	C[6,6a]-3:P[6]-3:	O[6]-2:O[6]-2:O-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]O)	P[6](O[6]C[6,6a])(O[6]C[6])(OC[6a])	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]P[6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6]O[6]O){1|H<1>,3|C<3>}	P[6](O[6]C[6,6a])(O[6]C[6])(OC[6a]){1|O<1>,2|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]P[6]){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	121.3200	0.000	1	121.3200	0.000	1	122.1445	1.360	2	122.1445	1.360	2	122.2972	1.169	5	121.8325	22.374	13
622	14	643	6:SP2_SP2_SP3	O[6]	P[6]	C[6,6a]	3:3:	3:2:4:	3:3:2:	C[6,6a]-3:P[6]-3:	C[6,6a]-3:O[6]-2:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(P[6]C[6,6a]C[6])	P[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]2H)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(O[6]P[6])	O[6](C[6,6a]C[6,6a]C[6a])(P[6]C[6,6a]C[6]){2|C<4>,2|H<1>,4|C<3>}	P[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(C[6]C[6]2H){3|C<4>,4|C<3>,4|H<1>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(O[6]P[6]){1|C<4>,2|H<1>,3|C<3>}	120.9800	0.000	1	120.9800	0.000	1	120.9800	0.000	1	120.9800	0.000	1	122.2972	1.169	5	121.8325	22.374	13
622	14	762	6:SP2_SP2_SP3	O[6]	P[6]	C[6]	3:3:	2:2:1:	3:2:1:	C[6]-3:P[6]-3:	O[6]-2:O[6]-2:Cl-1:	C[6,6a]-3:O[6]-2:O-1:	O[6](C[6]C[6,6a]O)(P[6]O[6]Cl)	P[6](O[6]C[6,6a])(O[6]C[6])(Cl)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]P[6])(O)	O[6](C[6]C[6,6a]O)(P[6]O[6]Cl){2|C<3>}	P[6](O[6]C[6,6a])(O[6]C[6])(Cl){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]P[6])(O){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	127.2300	0.000	1	127.2300	0.000	1	127.2325	0.000	2	127.2325	0.000	2	125.9115	2.332	4	125.9115	2.332	4
622	14	762	6:SP2_SP2_SP3	O[6]	P[6]	C[6]	3:3:	2:2:1:	3:2:1:	C[6]-3:P[6]-3:	O[6]-2:O[6]-2:Cl-1:	C[6,6a]-3:O[6]-2:O-1:	O[6](C[6]C[6,6a]O)(P[6]O[6]Cl)	P[6](O[6]C[6,6a])(O[6]C[6])(Cl)	C[6](C[6,6a]C[6a,6a]C[6,6a])(O[6]P[6])(O)	O[6](C[6]C[6,6a]O)(P[6]O[6]Cl){2|C<3>}	P[6](O[6]C[6,6a])(O[6]C[6])(Cl){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6a,6a]C[6,6a])(O[6]P[6])(O){1|Cl<1>,1|O<2>,3|C<3>}	127.2350	0.000	1	127.2350	0.000	1	127.2325	0.000	2	127.2325	0.000	2	125.9115	2.332	4	125.9115	2.332	4
622	14	762	6:SP2_SP2_SP3	O[6]	P[6]	C[6]	3:3:	2:2:2:	3:2:1:	C[6]-3:P[6]-3:	O[6]-2:O[6]-2:O-2:	C[6,6a]-3:O[6]-2:O-1:	O[6](C[6]C[6,6a]O)(P[6]O[6]O)	P[6](O[6]C[6,6a])(O[6]C[6])(OC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]P[6])(O)	O[6](C[6]C[6,6a]O)(P[6]O[6]O){2|C<3>}	P[6](O[6]C[6,6a])(O[6]C[6])(OC[6a]){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]P[6])(O){1|H<1>,2|C<3>,2|O<2>}	124.5905	0.125	2	124.5905	0.016	2	124.5905	0.016	2	124.5905	0.016	2	125.9115	2.332	4	125.9115	2.332	4
622	74	466	6:SP3_SP2_SP3	O[6]	N[4,6]	C[6]	3:4:	4:3:2:	4:2:2:1:	N[4,6]-3:C[6]-4:	C[4,6]-4:C[4]-3:O[6]-2:	C[6]-4:O[6]-2:O-2:H-1:	O[6](N[4,6]C[4,6]C[4])(C[6]C[6]HO)	N[4,6](C[4,6]C[4]C[6]H)(C[4]C[4]O)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]N[4,6])(OC)(H)	O[6](N[4,6]C[4,6]C[4])(C[6]C[6]HO){1|O<1>,2|C<4>,3|H<1>}	N[4,6](C[4,6]C[4]C[6]H)(C[4]C[4]O)(O[6]C[6]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]N[4,6])(OC)(H){1|C<4>,1|H<1>,2|C<3>}	108.1900	0.000	1	108.1900	0.000	1	108.1900	0.000	1	108.1900	0.000	1	108.1900	0.000	1	108.1900	0.000	1
622	82	643	6:SP2_SP2_SPD5	O[6]	Ga[5,6,6]	C[6,6a]	5:3:	3:3:2:2:1:	3:2:3:	Ga[5,6,6]-5:C[6,6a]-3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:Cl-1:	C[6,6a]-3:O[6]-2:C[6a]-3:	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl)	C[6,6a](C[6,6a]C[6a]C[6])(O[6]Ga[5,6,6])(C[6a]C[6a]C)	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl){2|C<4>,4|C<3>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(O[6]Ga[5,6,6])(C[6a]C[6a]C){1|Cl<1>,1|C<3>,1|O<2>,2|N<3>,3|H<1>}	130.5045	1.925	2	130.5045	3.707	2	130.5045	3.707	2	130.5045	3.707	2	130.0025	3.161	6	129.1051	8.271	7
622	82	643	6:SP2_SP2_SPD5	O[6]	Ga[5,6,6]	C[6,6a]	5:3:	3:3:2:2:2:	3:2:3:	Ga[5,6,6]-5:C[6,6a]-3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:O-2:	C[6,6a]-3:O[6]-2:C[6a]-3:	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC)	C[6,6a](C[6,6a]C[6a]C[6])(O[6]Ga[5,6,6])(C[6a]C[6a]C)	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC){4|C<3>,6|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(O[6]Ga[5,6,6])(C[6a]C[6a]C){1|C<3>,2|N<3>,2|O<2>,3|H<1>}	129.6785	1.865	2	129.6785	3.477	2	129.6785	3.477	2	129.7515	3.781	4	130.0025	3.161	6	129.1051	8.271	7
622	82	643	6:SP2_SP2_SPD5	O[6]	Ga[5,6,6]	C[6,6a]	5:3:	3:3:2:2:2:	3:2:3:	Ga[5,6,6]-5:C[6,6a]-3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:P-2:	C[6,6a]-3:O[6]-2:C[6a]-3:	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC)	C[6,6a](C[6,6a]C[6a]C[6])(O[6]Ga[5,6,6])(C[6a]C[6a]C)	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC){4|C<3>,6|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(O[6]Ga[5,6,6])(C[6a]C[6a]C){1|C<3>,1|O<2>,1|P<2>,2|N<3>,3|H<1>}	129.8245	2.801	2	129.8245	7.845	2	129.8245	7.845	2	129.7515	3.781	4	130.0025	3.161	6	129.1051	8.271	7
622	82	643	6:SP2_SP2_SPD5	O[6]	Ga[5,6]	C[6,6a]	5:3:	4:2:2:3:2:	3:3:2:	Ga[5,6]-5:C[6,6a]-3:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a])	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[5,6])	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[5,6]){1|C<3>,1|N<4>,1|O<3>,2|O<2>,4|H<1>}	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	129.1051	8.271	7
622	82	762	6:SP2_SP2_SPD5	O[6]	Ga[5,6,6]	C[6]	5:3:	3:3:2:2:4:	2:3:3:	Ga[5,6,6]-5:C[6]-3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:	O[6]-2:C[6a]-3:C[6]-3:	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3)	C[6](O[6]Ga[5,6,6])(C[6a]C[6a]2)(C[6]C[6]H)	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6]){1|H<1>,2|C<4>,5|C<3>}	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3){2|C<4>,4|C<3>,4|H<1>}	C[6](O[6]Ga[5,6,6])(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>,2|N<3>}	123.9995	0.607	2	123.9995	0.369	2	123.9995	0.369	2	123.9995	0.369	2	123.9995	0.369	2	123.9995	0.369	2
622	206	206	6:SP3_SP1_SP1	O[6]	C[6]	C[6]	2:2:	2:2:	2:2:	C[6]-2:C[6]-2:	C[6]-2:O[6]-2:	C[6]-2:O[6]-2:	O[6](C[6]C[6])2	C[6](C[6]N[6])(O[6]C[6])	C[6](C[6]N[6])(O[6]C[6])	O[6](C[6]C[6])2{1|N<3>}	C[6](C[6]N[6])(O[6]C[6]){2|C<2>}	C[6](C[6]N[6])(O[6]C[6]){2|C<2>}	110.9340	1.611	2	110.9340	2.595	2	108.4081	111.045	6	108.4081	111.045	6	108.4081	111.045	6	108.4081	111.045	6
622	206	206	6:SP3_SP1_SP1	O[6]	C[6]	C[6]	2:2:	2:2:	2:2:	C[6]-2:C[6]-2:	C[6]-2:O[6]-2:	C[6]-2:O[6]-2:	O[6](C[6]C[6])2	C[6](C[6]O[6])(O[6]C[6])	C[6](C[6]O[6])(O[6]C[6])	O[6](C[6]C[6])2{1|O<2>}	C[6](C[6]O[6])(O[6]C[6]){1|C<2>}	C[6](C[6]O[6])(O[6]C[6]){1|C<2>}	107.1451	13.335	4	107.1451	177.830	4	108.4081	111.045	6	108.4081	111.045	6	108.4081	111.045	6	108.4081	111.045	6
622	206	778	6:SP3_SP1_SPD5	O[6]	C[6]	C[3,3,6]	5:2:	2:2:	3:3:4:2:2:	C[3,3,6]-5:C[6]-2:	O[6]-2:C[6]-2:	O[3,3]-3:O[3,6]-3:C[5]-4:O[3]-2:O[6]-2:	O[6](C[3,3,6]O[3,3]O[3,6]C[5]O[3])(C[6]C[6])	C[6](O[6]C[3,3,6])(C[6]C[6])	C[3,3,6](O[3,3]O[3,6]O[3])(O[3,6]O[3,3]C[6])(C[5]C[5]N[5]C)(O[3]O[3,3])(O[6]C[6])	O[6](C[3,3,6]O[3,3]O[3,6]C[5]O[3])(C[6]C[6]){1|C<2>,1|N<3>,2|C<4>}	C[6](O[6]C[3,3,6])(C[6]C[6]){1|C<4>,1|O<2>,2|O<3>}	C[3,3,6](O[3,3]O[3,6]O[3])(O[3,6]O[3,3]C[6])(C[5]C[5]N[5]C)(O[3]O[3,3])(O[6]C[6]){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	115.8300	0.000	2	115.8300	0.000	2	115.8300	0.000	2	115.8300	0.000	2	115.8300	0.000	2	115.8300	0.000	2
622	217	622	6:SP3_SP2_SP2	O[6]	N[6,6a]	O[6]	3:2:	3:3:2:	3:2:	N[6,6a]-3:O[6]-2:	C[6,6a,6a]-3:C[6a,6a]-3:O[6]-2:	C[6,6a]-3:O[6]-2:	O[6](N[6,6a]C[6,6a,6a]C[6a,6a])(O[6]C[6,6a])	N[6,6a](C[6,6a,6a]C[6,6a,6a]C[3x6a])(C[6a,6a]C[6a,6a]C[6a])(O[6]O[6])	O[6](C[6,6a]C[6,6a,6a]C[6a,6a])(O[6]N[6,6a])	O[6](N[6,6a]C[6,6a,6a]C[6a,6a])(O[6]C[6,6a]){5|C<3>}	N[6,6a](C[6,6a,6a]C[6,6a,6a]C[3x6a])(C[6a,6a]C[6a,6a]C[6a])(O[6]O[6]){1|H<1>,6|C<3>}	O[6](C[6,6a]C[6,6a,6a]C[6a,6a])(O[6]N[6,6a]){5|C<3>}	116.0180	0.000	1	116.0180	0.000	1	116.0180	0.000	1	116.0180	0.000	1	116.0180	0.000	1	116.0180	0.000	1
622	218	466	6:SP3_SP3_SPD6	O[6,6]	Ge[6x6]	C[3x6]	6:4:	2:2:2:2:2:2:	4:4:2:1:	Ge[6x6]-6:C[3x6]-4:	O[6,6]-2:O[6,6]-2:O[6,6]-2:O[6,6]-2:O[6,6]-2:O[6,6]-2:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](Ge[6x6]O[6,6]5)(C[3x6]C[6,6]2H)	Ge[6x6](O[6,6]C[3x6])6	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]Ge[6x6])(H)	O[6,6](Ge[6x6]O[6,6]5)(C[3x6]C[6,6]2H){2|H<1>,2|N<4>,5|C<4>}	Ge[6x6](O[6,6]C[3x6])6{6|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]Ge[6x6])(H){1|C<4>,2|H<1>,5|O<2>}	120.3038	0.620	6	120.3038	0.384	6	120.3038	0.384	6	120.3038	0.384	6	120.3038	0.384	6	120.3038	0.384	6
622	242	643	6:SP2_SP2_SPD5	O[6]	Ge[3x6]	C[6,6a]	5:3:	3:3:2:2:1:	3:3:2:	Ge[3x6]-5:C[6,6a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:O[6]-2:O[6]-2:Cl-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ge[3x6]N[5a,6,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	Ge[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(Cl)	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]C)(O[6]Ge[3x6])	O[6](Ge[3x6]N[5a,6,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){1|C<4>,7|C<3>}	Ge[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(Cl){9|C<3>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]C)(O[6]Ge[3x6]){1|Cl<1>,1|O<2>,2|C<3>,2|H<1>,2|N<3>}	130.1678	0.702	4	130.1678	0.492	4	130.1678	0.492	4	130.1678	0.492	4	128.5997	12.133	6	128.5997	12.133	6
622	242	643	6:SP2_SP2_SPD5	O[6]	Ge[3x6]	C[6,6a]	5:3:	3:3:3:2:2:	3:3:2:	Ge[3x6]-5:C[6,6a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:C[6a]-3:O[6]-2:O[6]-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ge[3x6]N[5a,6,6]2C[6a]O[6])(C[6,6a]C[6,6a]C[6a])	Ge[3x6](N[5a,6,6]C[5a,6]2)2(C[6a]C[6a]2)(O[6]C[6,6a])2	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(O[6]Ge[3x6])	O[6](Ge[3x6]N[5a,6,6]2C[6a]O[6])(C[6,6a]C[6,6a]C[6a]){1|H<1>,9|C<3>}	Ge[3x6](N[5a,6,6]C[5a,6]2)2(C[6a]C[6a]2)(O[6]C[6,6a])2{11|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(O[6]Ge[3x6]){1|O<2>,2|H<1>,2|N<3>,3|C<3>}	125.4635	5.448	2	125.4635	29.684	2	125.4635	29.684	2	125.4635	29.684	2	128.5997	12.133	6	128.5997	12.133	6
622	254	254	6:SP3_SP3_SP3	O[6]	Ge[6]	Ge[6]	4:4:	3:2:2:2:	3:2:2:2:	Ge[6]-4:Ge[6]-4:	Ge[6]-3:O[6]-2:O-2:O-2:	Ge[6]-3:O[6]-2:O[6]-2:O-2:	O[6](Ge[6]Ge[6]O[6]O)(Ge[6]Ge[6]OO)	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])(OC[6a])2	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])2(OC[6a])	O[6](Ge[6]Ge[6]O[6]O)(Ge[6]Ge[6]OO){4|Ge<4>}	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])(OC[6a])2{1|Ge<3>,1|N<4>,6|O<2>}	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])2(OC[6a]){1|Ge<3>,2|N<4>,8|O<2>}	131.2950	0.000	1	131.2950	0.000	1	131.2950	0.000	1	131.2950	0.000	1	128.8987	5.294	3	128.8987	5.294	3
622	254	254	6:SP3_SP3_SP3	O[6]	Ge[6]	Ge[6]	4:4:	3:2:2:2:	3:2:2:4:	Ge[6]-4:Ge[6]-4:	Ge[6]-3:O[6]-2:O[6]-2:O-2:	Ge[6]-3:O[6]-2:O-2:N-4:	O[6](Ge[6]Ge[6]O[6]O)(Ge[6]Ge[6]NO)	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])2(OC[6a])	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])(OC[6a])(NH3)	O[6](Ge[6]Ge[6]O[6]O)(Ge[6]Ge[6]NO){4|Ge<4>}	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])2(OC[6a]){1|Ge<3>,2|N<4>,8|O<2>}	Ge[6](Ge[6]Ge[6]2)(O[6]Ge[6])(OC[6a])(NH3){1|Ge<3>,7|O<2>}	128.6940	0.000	1	128.6940	0.000	1	128.6940	0.000	1	128.6940	0.000	1	128.8987	5.294	3	128.8987	5.294	3
622	254	254	6:SP3_SP3_SP3	O[6]	Ge[6]	Ge[6]	4:4:	4:3:3:2:	4:3:3:2:	Ge[6]-4:Ge[6]-4:	Ge[6]-4:C[6a]-3:C[6a]-3:O[6]-2:	Ge[6]-4:C[6a]-3:C[6a]-3:O[6]-2:	O[6](Ge[6]C[6a]2Ge[6])2	Ge[6](Ge[6]C[6a]2O[6])(C[6a]C[6a]2)2(O[6]Ge[6])	Ge[6](Ge[6]C[6a]2O[6])(C[6a]C[6a]2)2(O[6]Ge[6])	O[6](Ge[6]C[6a]2Ge[6])2{12|C<3>,1|O<2>}	Ge[6](Ge[6]C[6a]2O[6])(C[6a]C[6a]2)2(O[6]Ge[6]){10|C<3>,1|Ge<4>,4|H<1>}	Ge[6](Ge[6]C[6a]2O[6])(C[6a]C[6a]2)2(O[6]Ge[6]){10|C<3>,1|Ge<4>,4|H<1>}	126.7070	0.000	1	126.7070	0.000	1	126.7070	0.000	1	126.7070	0.000	1	128.8987	5.294	3	128.8987	5.294	3
622	254	466	6:SP3_SP3_SP3	O[6]	Ge[6]	C[6]	4:4:	2:2:4:4:	4:2:4:4:	Ge[6]-4:C[6]-4:	O[6]-2:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](Ge[6]O[6]CC)(C[6]C[6]CC)	Ge[6](O[6]C[6])(O[6]P[6])(CH3)2	C[6](C[6]P[6]HH)(O[6]Ge[6])(CF3)2	O[6](Ge[6]O[6]CC)(C[6]C[6]CC){1|P<4>,2|H<1>}	Ge[6](O[6]C[6])(O[6]P[6])(CH3)2{1|W<6>,4|C<4>}	C[6](C[6]P[6]HH)(O[6]Ge[6])(CF3)2{1|O<2>,1|W<6>,3|C<4>}	128.3810	0.000	1	128.3810	0.000	1	128.3810	0.000	1	128.3810	0.000	1	128.3810	0.000	1	128.3810	0.000	1
622	254	762	6:SP2_SP2_SP3	O[6]	Ge[6]	C[6]	4:3:	3:3:2:4:	3:2:4:	Ge[6]-4:C[6]-3:	C[6a]-3:C[6]-3:O[6]-2:C-4:	C[6]-3:O[6]-2:C-4:	O[6](Ge[6]C[6a]C[6]C)(C[6]C[6]C)	Ge[6](C[6a]C[6a]2)(C[6]C[6]P)(O[6]C[6])(CC3)	C[6](C[6]C[6]H)(O[6]Ge[6])(CH3)	O[6](Ge[6]C[6a]C[6]C)(C[6]C[6]C){1|C<4>,1|H<1>,1|P<2>,2|C<3>}	Ge[6](C[6a]C[6a]2)(C[6]C[6]P)(O[6]C[6])(CC3){2|H<1>,3|C<3>,3|C<4>}	C[6](C[6]C[6]H)(O[6]Ge[6])(CH3){1|C<4>,2|C<3>,2|H<1>}	121.8090	0.000	1	121.8090	0.000	1	121.8090	0.000	1	121.8090	0.000	1	122.7770	1.874	2	122.7770	1.874	2
622	254	762	6:SP2_SP2_SP3	O[6]	Ge[6]	C[6]	4:3:	4:3:3:2:	3:2:2:	Ge[6]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:O[6]-2:	C[6]-3:O[6]-2:O-2:	O[6](Ge[6]C[5,6]C[6a]2)(C[6]C[6]O)	Ge[6](C[5,6]C[5,6a]2C[6])(C[6a]C[6a]2)2(O[6]C[6])	C[6](C[6]C[6]H)(O[6]Ge[6])(OC)	O[6](Ge[6]C[5,6]C[6a]2)(C[6]C[6]O){1|C<4>,1|H<1>,6|C<3>}	Ge[6](C[5,6]C[5,6a]2C[6])(C[6a]C[6a]2)2(O[6]C[6]){10|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[6](C[6]C[6]H)(O[6]Ge[6])(OC){1|C<4>,1|H<1>,3|C<3>}	123.7450	0.000	1	123.7450	0.000	1	123.7450	0.000	1	123.7450	0.000	1	122.7770	1.874	2	122.7770	1.874	2
622	278	762	6:SP2_SP2_SP2	O[6]	Ge[6]	C[6]	3:3:	3:2:1:	3:2:4:	Ge[6]-3:C[6]-3:	N[6]-3:O[6]-2:Cl-1:	C[6]-3:O[6]-2:C-4:	O[6](Ge[6]N[6]Cl)(C[6]C[6]C)	Ge[6](N[6]C[6a]C[6])(O[6]C[6])(Cl)	C[6](C[6]C[6]H)(O[6]Ge[6])(CH3)	O[6](Ge[6]N[6]Cl)(C[6]C[6]C){1|H<1>,2|C<3>}	Ge[6](N[6]C[6a]C[6])(O[6]C[6])(Cl){2|C<4>,3|C<3>}	C[6](C[6]C[6]H)(O[6]Ge[6])(CH3){1|Cl<1>,1|C<4>,1|N<3>}	125.0970	0.000	1	125.0970	0.000	1	125.0970	0.000	1	125.0970	0.000	1	125.0970	0.000	1	125.0970	0.000	1
622	282	282	6:SP3_SP3_SP3	O[6,6]	As[3x6]	As[3x6]	3:3:	2:2:2:	2:2:2:	As[3x6]-3:As[3x6]-3:	O[6,6]-2:O[6,6]-2:O[6,6]-2:	O[6,6]-2:O[6,6]-2:O[6,6]-2:	O[6,6](As[3x6]O[6,6]2)2	As[3x6](O[6,6]As[3x6])3	As[3x6](O[6,6]As[3x6])3	O[6,6](As[3x6]O[6,6]2)2{2|As<3>}	As[3x6](O[6,6]As[3x6])3{3|O<2>}	As[3x6](O[6,6]As[3x6])3{3|O<2>}	130.8827	2.009	29	130.8827	4.035	29	130.8827	4.035	29	130.8827	4.035	29	130.6338	3.530	38	130.7106	3.183	44
622	282	282	6:SP3_SP3_SP3	O[6,6]	As[3x6]	As[3x6]	3:3:	4:2:2:	4:2:2:	As[3x6]-3:As[3x6]-3:	C[6,6]-4:O[6,6]-2:O[6,6]-2:	C[6,6]-4:O[6,6]-2:O[6,6]-2:	O[6,6](As[3x6]C[6,6]O[6,6])2	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2	O[6,6](As[3x6]C[6,6]O[6,6])2{2|As<3>,4|H<1>}	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2{1|O<2>,2|C<4>}	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2{1|O<2>,2|C<4>}	129.2333	1.174	3	129.2333	1.379	3	129.2333	1.379	3	129.2333	1.379	3	130.6338	3.530	38	130.7106	3.183	44
622	282	282	6:SP3_SP3_SP3	O[6,6]	As[3x6]	As[3x6]	3:3:	4:2:2:	4:4:2:	As[3x6]-3:As[3x6]-3:	C[6,6]-4:O[6,6]-2:O[6,6]-2:	C[6,6]-4:C[6,6]-4:O[6,6]-2:	O[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]C[6,6]2)	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6])	O[6,6](As[3x6]C[6,6]O[6,6])(As[3x6]C[6,6]2){2|As<3>,6|H<1>}	As[3x6](C[6,6]As[3x6]HH)(O[6,6]As[3x6])2{1|O<2>,2|C<4>}	As[3x6](C[6,6]As[3x6]HH)2(O[6,6]As[3x6]){1|C<4>,2|O<2>}	130.1313	1.066	6	130.1313	1.136	6	130.1313	1.136	6	130.1313	1.136	6	130.6338	3.530	38	130.7106	3.183	44
622	282	282	6:SP3_SP3_SP3	O[6]	As[6]	As[6]	3:3:	2:2:4:	2:2:4:	As[6]-3:As[6]-3:	O[6]-2:O[6]-2:O-4:	O[6]-2:O[6]-2:O-4:	O[6](As[6]O[6]O)2	As[6](O[6]As[6])2(OCuMo2)	As[6](O[6]As[6])2(OCuMo2)	O[6](As[6]O[6]O)2{1|As<3>}	As[6](O[6]As[6])2(OCuMo2){1|O<2>,2|O<4>}	As[6](O[6]As[6])2(OCuMo2){1|O<2>,2|O<4>}	131.2003	1.284	3	131.2003	1.649	3	131.1967	0.922	6	131.1967	0.922	6	131.1967	0.922	6	130.7106	3.183	44
622	282	282	6:SP3_SP3_SP3	O[6]	As[6]	As[6]	3:3:	2:2:4:	2:2:4:	As[6]-3:As[6]-3:	O[6]-2:O[6]-2:O-4:	O[6]-2:O[6]-2:O-4:	O[6](As[6]O[6]O)2	As[6](O[6]As[6])2(OMo2Zn)	As[6](O[6]As[6])2(OMo2Zn)	O[6](As[6]O[6]O)2{1|As<3>}	As[6](O[6]As[6])2(OMo2Zn){1|O<2>,2|O<4>}	As[6](O[6]As[6])2(OMo2Zn){1|O<2>,2|O<4>}	131.1930	0.810	3	131.1930	0.656	3	131.1967	0.922	6	131.1967	0.922	6	131.1967	0.922	6	130.7106	3.183	44
622	282	466	6:SP3_SP3_SP3	O[6,6]	As[3x6]	C[6,6]	4:3:	2:2:2:	4:2:1:1:	C[6,6]-4:As[3x6]-3:	O[6,6]-2:O[6,6]-2:O[6,6]-2:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[6,6]C[3x6]HH)(As[3x6]O[6,6]2)	As[3x6](O[6,6]C[6,6])3	C[6,6](C[3x6]C[6,6]2C)(O[6,6]As[3x6])(H)2	O[6,6](C[6,6]C[3x6]HH)(As[3x6]O[6,6]2){3|C<4>}	As[3x6](O[6,6]C[6,6])3{1|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]As[3x6])(H)2{2|O<2>,4|H<1>}	115.4582	0.572	9	115.4582	0.327	9	115.4582	0.327	9	115.4582	0.327	9	115.4582	0.327	9	115.4582	0.327	9
622	286	474	6:SP2_SP2_SP3	O[6]	S[6]	C[5,6]	4:2:	3:2:	4:3:2:1:	C[5,6]-4:S[6]-2:	C[6,6a]-3:O[6]-2:	C[5,5]-4:N[5,6]-3:O[6]-2:H-1:	O[6](C[5,6]C[5,5]N[5,6]H)(S[6]C[6,6a])	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[5,6])	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(O[6]S[6])(H)	O[6](C[5,6]C[5,5]N[5,6]H)(S[6]C[6,6a]){2|C<4>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[5,6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(O[6]S[6])(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1	110.9740	0.000	1
622	294	622	6:SP3_SP-NON_SP3	O[6]	Cl[6]	O[6]	4:2:	2:2:1:1:	4:2:	Cl[6]-4:O[6]-2:	O[6]-2:O[6]-2:O-1:O-1:	Cl[6]-4:O[6]-2:	O[6](Cl[6]O[6]OO)(O[6]Cl[6])	Cl[6](O[6]O[6])2(O)2	O[6](Cl[6]O[6]OO)(O[6]Cl[6])	O[6](Cl[6]O[6]OO)(O[6]Cl[6]){1|O<2>,2|O<1>}	Cl[6](O[6]O[6])2(O)2{1|Cl<4>}	O[6](Cl[6]O[6]OO)(O[6]Cl[6]){1|O<2>,2|O<1>}	109.9535	21.029	2	109.9535	442.204	2	109.9535	442.204	2	109.9535	442.204	2	109.9535	442.204	2	109.9535	442.204	2
622	314	466	6:SP3_SP1_SP3	O[6]	Ge[6]	C[6]	4:2:	3:2:	3:4:2:1:	C[6]-4:Ge[6]-2:	N[6]-3:O[6]-2:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)(Ge[6]N[6])	Ge[6](N[6]C[6a]C[6])(O[6]C[6])	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]Ge[6])(H)	O[6](C[6]C[6a]C[6]H)(Ge[6]N[6]){1|H<1>,5|C<3>}	Ge[6](N[6]C[6a]C[6])(O[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]Ge[6])(H){1|N<3>,2|H<1>,3|C<3>}	120.6710	0.000	1	120.6710	0.000	1	120.6710	0.000	1	120.6710	0.000	1	120.6710	0.000	1	120.6710	0.000	1
622	338	643	6:SP2_SP2_SPD5	O[6]	Ga[3x6]	C[6,6a]	5:3:	3:3:2:2:1:	3:3:2:	Ga[3x6]-5:C[6,6a]-3:	N[6,6]-3:N[6,6]-3:O[6]-2:O[6]-2:Cl-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ga[3x6]N[6,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	Ga[3x6](N[6,6]C[6]2)2(O[6]C[6,6a])2(Cl)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(O[6]Ga[3x6])	O[6](Ga[3x6]N[6,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	Ga[3x6](N[6,6]C[6]2)2(O[6]C[6,6a])2(Cl){1|C<4>,4|C<3>,6|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(O[6]Ga[3x6]){1|Cl<1>,1|C<3>,1|O<2>,2|N<3>,3|H<1>}	127.5870	7.429	2	127.5870	55.188	2	127.5870	55.188	2	127.5870	55.188	2	126.1725	21.503	4	127.4430	9.504	10
622	338	643	6:SP2_SP2_SPD5	O[6]	Ga[3x6]	C[6,6a]	5:3:	3:3:2:2:3:	3:3:2:	Ga[3x6]-5:C[6,6a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:O[6]-2:O[6]-2:N[6]-3:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ga[3x6]N[5a,6,6]2N[6]O[6])(C[6,6a]C[6,6a]C[6a])	Ga[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(N[6]C[6]2)	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]O)(O[6]Ga[3x6])	O[6](Ga[3x6]N[5a,6,6]2N[6]O[6])(C[6,6a]C[6,6a]C[6a]){1|O<2>,9|C<3>}	Ga[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(N[6]C[6]2){11|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]O)(O[6]Ga[3x6]){1|O<2>,2|C<3>,2|H<1>,3|N<3>}	124.7580	1.148	2	124.7580	1.319	2	124.7580	1.319	2	124.7580	1.319	2	126.1725	21.503	4	127.4430	9.504	10
622	338	643	6:SP2_SP2_SPD5	O[6]	Ga[6,6]	C[6,6a]	3:5:	2:2:3:3:1:	3:3:2:	C[6,6a]-3:Ga[6,6]-5:	O[6]-2:O[6]-2:N[6]-3:N[6]-3:Cl-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(Ga[6,6]N[6]2O[6]Cl)	Ga[6,6](O[6]C[6,6a])2(N[6]C[6]C)2(Cl)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(O[6]Ga[6,6])	O[6](C[6,6a]C[6,6a]C[6a])(Ga[6,6]N[6]2O[6]Cl){3|C<4>,5|C<3>}	Ga[6,6](O[6]C[6,6a])2(N[6]C[6]C)2(Cl){2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(O[6]Ga[6,6]){1|Cl<1>,1|C<3>,1|O<2>,2|N<3>,3|H<1>}	128.5320	0.000	1	128.5320	0.000	1	129.7140	2.794	2	129.7140	2.794	2	128.2900	2.054	6	127.4430	9.504	10
622	338	643	6:SP2_SP2_SPD5	O[6]	Ga[6,6]	C[6,6a]	3:5:	2:2:3:3:1:	3:3:2:	C[6,6a]-3:Ga[6,6]-5:	O[6]-2:O[6]-2:N[6]-3:N[6]-3:Cl-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](C[6,6a]C[6,6a]C[6a])(Ga[6,6]N[6]2O[6]Cl)	Ga[6,6](O[6]C[6,6a])2(N[6]C[6]C)2(Cl)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6])	O[6](C[6,6a]C[6,6a]C[6a])(Ga[6,6]N[6]2O[6]Cl){1|H<1>,2|C<4>,5|C<3>}	Ga[6,6](O[6]C[6,6a])2(N[6]C[6]C)2(Cl){2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6]){1|Cl<1>,1|C<3>,1|O<2>,2|N<3>,3|H<1>}	130.8960	0.000	1	130.8960	0.000	1	129.7140	2.794	2	129.7140	2.794	2	128.2900	2.054	6	127.4430	9.504	10
622	338	643	6:SP2_SP2_SPD5	O[6]	Ga[6,6]	C[6,6a]	5:3:	3:2:2:4:3:	3:3:2:	Ga[6,6]-5:C[6,6a]-3:	N[5]-3:O[6]-2:O[6]-2:N[6]-4:N[6]-3:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ga[6,6]N[5]N[6]2O[6])(C[6,6a]C[6,6a]C[6a])	Ga[6,6](N[5]C[5]N[5])(O[6]C[6,6a])2(N[6]C[6]CH)(N[6]C[6]C)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6])	O[6](Ga[6,6]N[5]N[6]2O[6])(C[6,6a]C[6,6a]C[6a]){1|N<3>,2|H<1>,3|C<4>,5|C<3>}	Ga[6,6](N[5]C[5]N[5])(O[6]C[6,6a])2(N[6]C[6]CH)(N[6]C[6]C){1|O<2>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6]){1|C<3>,1|N<4>,1|O<2>,2|N<3>,3|H<1>}	128.0580	0.000	1	128.0850	0.001	2	128.0850	0.001	2	128.0850	0.001	2	128.2900	2.054	6	127.4430	9.504	10
622	338	643	6:SP2_SP2_SPD5	O[6]	Ga[6,6]	C[6,6a]	5:3:	3:2:2:4:3:	3:3:2:	Ga[6,6]-5:C[6,6a]-3:	N[5]-3:O[6]-2:O[6]-2:N[6]-4:N[6]-3:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ga[6,6]N[5]N[6]2O[6])(C[6,6a]C[6,6a]C[6a])	Ga[6,6](N[5]C[5]N[5])(O[6]C[6,6a])2(N[6]C[6]CH)(N[6]C[6]C)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6])	O[6](Ga[6,6]N[5]N[6]2O[6])(C[6,6a]C[6,6a]C[6a]){1|N<3>,2|H<1>,3|C<4>,5|C<3>}	Ga[6,6](N[5]C[5]N[5])(O[6]C[6,6a])2(N[6]C[6]CH)(N[6]C[6]C){1|O<2>,2|C<4>,2|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6]){1|C<3>,1|N<4>,2|N<3>,2|O<2>,3|H<1>}	128.1120	0.000	1	128.0850	0.001	2	128.0850	0.001	2	128.0850	0.001	2	128.2900	2.054	6	127.4430	9.504	10
622	338	643	6:SP2_SP2_SPD5	O[6]	Ga[6,6]	C[6,6a]	5:3:	3:2:2:4:4:	3:3:2:	Ga[6,6]-5:C[6,6a]-3:	N[5]-3:O[6]-2:O[6]-2:N[6]-4:N[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:	O[6](Ga[6,6]N[5]N[6]2O[6])(C[6,6a]C[6,6a]C[6a])	Ga[6,6](N[5]C[5]N[5])(O[6]C[6,6a])2(N[6]C[6]CH)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6])	O[6](Ga[6,6]N[5]N[6]2O[6])(C[6,6a]C[6,6a]C[6a]){1|N<3>,3|H<1>,4|C<3>,4|C<4>}	Ga[6,6](N[5]C[5]N[5])(O[6]C[6,6a])2(N[6]C[6]CH)2{2|C<4>,4|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(O[6]Ga[6,6]){1|C<3>,1|N<3>,1|O<2>,2|N<4>,4|H<1>}	127.0710	0.601	2	127.0710	0.361	2	127.0710	0.361	2	127.0710	0.361	2	128.2900	2.054	6	127.4430	9.504	10
622	338	762	6:SP2_SP2_SPD5	O[6]	Ga[3x6]	C[6]	5:3:	3:3:2:2:1:	2:3:4:	Ga[3x6]-5:C[6]-3:	N[6,6]-3:N[6,6]-3:O[6]-2:O[6]-2:Cl-1:	O[6]-2:C[6]-3:C-4:	O[6](Ga[3x6]N[6,6]2O[6]Cl)(C[6]C[6]C)	Ga[3x6](N[6,6]C[6]2)2(O[6]C[6])2(Cl)	C[6](O[6]Ga[3x6])(C[6]C[6]H)(CH3)	O[6](Ga[3x6]N[6,6]2O[6]Cl)(C[6]C[6]C){1|H<1>,2|C<4>,3|C<3>}	Ga[3x6](N[6,6]C[6]2)2(O[6]C[6])2(Cl){2|C<3>,4|H<1>,5|C<4>}	C[6](O[6]Ga[3x6])(C[6]C[6]H)(CH3){1|Cl<1>,1|C<4>,1|O<2>,2|N<3>}	121.8945	7.735	2	121.8945	59.831	2	121.8945	59.831	2	121.8945	59.831	2	121.8945	59.831	2	125.1290	24.047	5
622	338	762	6:SP2_SP2_SPD5	O[6]	Ga[6,6]	C[6]	5:3:	3:3:2:2:1:	2:3:4:	Ga[6,6]-5:C[6]-3:	N[6]-3:N[6]-3:O[6]-2:O[6]-2:Cl-1:	O[6]-2:C[6]-3:C-4:	O[6](Ga[6,6]N[6]2O[6]Cl)(C[6]C[6]C)	Ga[6,6](N[6]C[6]C)2(O[6]C[6])2(Cl)	C[6](O[6]Ga[6,6])(C[6]C[6]H)(CH3)	O[6](Ga[6,6]N[6]2O[6]Cl)(C[6]C[6]C){1|H<1>,2|C<4>,3|C<3>}	Ga[6,6](N[6]C[6]C)2(O[6]C[6])2(Cl){2|C<3>,4|C<4>}	C[6](O[6]Ga[6,6])(C[6]C[6]H)(CH3){1|Cl<1>,1|C<4>,1|O<2>,2|N<3>}	127.2853	0.861	3	127.2853	0.741	3	127.2853	0.741	3	127.2853	0.741	3	127.2853	0.741	3	125.1290	24.047	5
622	394	466	6:SP3_SP3_SPD5	O[6]	P[5,6]	C[6]	5:4:	2:2:2:2:3:	4:2:1:1:	P[5,6]-5:C[6]-4:	O[5]-2:O[5]-2:O[6]-2:O[6]-2:N-3:	C[6]-4:O[6]-2:H-1:H-1:	O[6](P[5,6]O[5]2O[6]N)(C[6]C[6]HH)	P[5,6](O[5]C[5,6a])2(O[6]C[6])2(NC[6]H)	C[6](C[6]C[6]CC)(O[6]P[5,6])(H)2	O[6](P[5,6]O[5]2O[6]N)(C[6]C[6]HH){2|C<3>,3|C<4>}	P[5,6](O[5]C[5,6a])2(O[6]C[6])2(NC[6]H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]CC)(O[6]P[5,6])(H)2{1|N<3>,2|H<1>,3|O<2>}	119.8555	0.111	2	119.8555	0.012	2	119.8555	0.012	2	119.8555	0.012	2	119.8555	0.012	2	119.8555	0.012	2
622	466	466	6:SP3_SP3_SP3	O[3x6]	C[4x6]	C[4x6]	4:4:	4:4:2:2:	4:2:2:1:	C[4x6]-4:C[4x6]-4:	C[5,5x6]-4:C[6,6]-4:O[3x6]-2:O-2:	C[5x6]-4:O[6,6]-2:O[3x6]-2:H-1:	O[3x6](C[4x6]C[5,5x6]C[6,6]O)(C[4x6]C[5x6]O[6,6]H)	C[4x6](C[5,5x6]C[5,3x6]C[4x6]C[5])(C[6,6]C[3x6]HO)(O[3x6]C[4x6])(OH)	C[4x6](C[5x6]C[3x6]C[4x6]C[6])(O[6,6]C[5,3x6])(O[3x6]C[4x6])(H)	O[3x6](C[4x6]C[5,5x6]C[6,6]O)(C[4x6]C[5x6]O[6,6]H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[4x6](C[5,5x6]C[5,3x6]C[4x6]C[5])(C[6,6]C[3x6]HO)(O[3x6]C[4x6])(OH){1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[4x6](C[5x6]C[3x6]C[4x6]C[6])(O[6,6]C[5,3x6])(O[3x6]C[4x6])(H){1|O<2>,5|H<1>,6|C<4>}	108.0110	0.000	1	108.0110	0.000	1	108.0110	0.000	1	108.0110	0.000	1	108.0110	0.000	1	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	3:2:2:4:	3:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6,6a]-3:O[6,6]-2:O[6]-2:C[6]-4:	C[6,6,6a]-3:O[6,6]-2:O[6]-2:C[6]-4:	O[6,6](C[3x6]C[6,6,6a]C[6]O[6])2	C[3x6](C[6,6,6a]C[6,6a]2)(O[6,6]C[3x6])(O[6]C[6,6a])(C[6]C[6]HO)	C[3x6](C[6,6,6a]C[6,6a]2)(O[6,6]C[3x6])(O[6]C[6,6a])(C[6]C[6]HO)	O[6,6](C[3x6]C[6,6,6a]C[6]O[6])2{2|C<4>,2|H<1>,2|O<2>,4|C<3>}	C[3x6](C[6,6,6a]C[6,6a]2)(O[6,6]C[3x6])(O[6]C[6,6a])(C[6]C[6]HO){1|Cl<1>,1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C[3x6](C[6,6,6a]C[6,6a]2)(O[6,6]C[3x6])(O[6]C[6,6a])(C[6]C[6]HO){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	3:4:2:1:	4:4:2:2:	C[3x6]-4:C[3x6]-4:	C[6,6,6a]-3:C[3x6]-4:O[6,6]-2:H-1:	C[4x6]-4:C[6]-4:O[6,6]-2:O-2:	O[6,6](C[3x6]C[6,6,6a]C[3x6]H)(C[3x6]C[4x6]C[6]O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[6,6a]C[4x6]O)(O[6,6]C[3x6])(H)	C[3x6](C[4x6]C[6,6,6a]C[4x6]O)(C[6]C[6,6]HH)(O[6,6]C[3x6])(OH)	O[6,6](C[3x6]C[6,6,6a]C[3x6]H)(C[3x6]C[4x6]C[6]O){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[6,6a]C[4x6]O)(O[6,6]C[3x6])(H){1|H<1>,2|O<2>,3|C<4>,4|C<3>}	C[3x6](C[4x6]C[6,6,6a]C[4x6]O)(C[6]C[6,6]HH)(O[6,6]C[3x6])(OH){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	115.0950	0.123	2	115.0950	0.015	2	115.0950	0.015	2	115.0950	0.015	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	3:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-3:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){1|C<3>,1|N<2>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	115.1900	0.270	12	115.2516	0.083	22	115.2763	0.090	24	115.2763	0.090	24	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	3:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-3:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|C<3>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	115.2175	0.163	8	115.2516	0.083	22	115.2763	0.090	24	115.2763	0.090	24	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	3:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-3:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|N<2>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	115.7580	0.426	2	115.2516	0.083	22	115.2763	0.090	24	115.2763	0.090	24	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	3:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-3:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]P[6,6])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|P<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]P[6,6])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|O<2>,6|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	115.5475	0.405	2	115.5475	0.164	2	115.2763	0.090	24	115.2763	0.090	24	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)2	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH)	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH)	O[6,6](C[3x6]C[6,6]O[6,6]C)2{2|H<1>,4|C<4>}	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH){1|H<1>,2|O<2>,3|C<4>}	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH){1|H<1>,2|O<2>,3|C<4>}	112.4650	0.000	1	112.4650	0.000	1	111.6382	0.195	48	111.6382	0.195	48	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)2	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])(O[6,6]C[4x6])(CH3)	C[3x6](C[6,6]C[4x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)2{2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])(O[6,6]C[4x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[4x6]HH)(O[6,6]C[3x6])2(CH3){2|O<2>,4|C<4>}	111.9370	0.000	1	111.9370	0.000	1	111.6382	0.195	48	111.6382	0.195	48	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)2	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH)	O[6,6](C[3x6]C[6,6]O[6,6]C)2{2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH){1|O<2>,1|P<4>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH){1|O<2>,1|P<4>,4|C<4>}	111.8590	0.000	1	111.8590	0.000	1	111.6382	0.195	48	111.6382	0.195	48	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)2	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)2{2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	111.6822	0.242	16	111.6082	0.188	45	111.6382	0.195	48	111.6382	0.195	48	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)2	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)2{2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	111.5674	0.509	29	111.6082	0.188	45	111.6382	0.195	48	111.6382	0.195	48	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:4:2:1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3x6]O[6,6]C)(C[3x6]C[3x6]2H)	C[3x6](C[3x6]C[4x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(CCHH)	C[3x6](C[3x6]C[4x6]C[6]H)2(O[6,6]C[3x6])(H)	O[6,6](C[3x6]C[3x6]O[6,6]C)(C[3x6]C[3x6]2H){3|H<1>,5|C<4>}	C[3x6](C[3x6]C[4x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(CCHH){1|S<2>,2|O<2>,3|C<4>,3|H<1>}	C[3x6](C[3x6]C[4x6]C[6]H)2(O[6,6]C[3x6])(H){2|S<2>,3|C<4>,3|O<2>,4|H<1>}	112.6370	0.000	1	112.6370	0.000	1	112.6370	0.000	1	112.7850	0.044	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:4:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]2H)	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH)	C[3x6](C[6,6]C[3x6]CH)2(O[6,6]C[3x6])(H)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]2H){3|H<1>,5|C<4>}	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH){1|H<1>,2|O<2>,3|C<4>}	C[3x6](C[6,6]C[3x6]CH)2(O[6,6]C[3x6])(H){3|C<4>,3|O<2>}	112.9330	0.000	1	112.9330	0.000	1	112.9330	0.000	1	112.7850	0.044	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:2:4:	4:4:2:2:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]2O)	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH)	C[3x6](C[6,6]C[3x6]CH)2(O[6,6]C[3x6])(OH)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]2O){3|H<1>,5|C<4>}	C[3x6](C[6,6]C[3x6]CH)(O[6,6]C[3x6])2(CCHH){1|H<1>,2|O<2>,3|C<4>}	C[3x6](C[6,6]C[3x6]CH)2(O[6,6]C[3x6])(OH){1|H<1>,2|O<2>,3|C<4>}	114.5020	0.000	1	114.5020	0.000	1	114.5020	0.000	1	114.5020	0.000	1	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:3:3:	4:4:2:2:	C[3x6]-4:C[3x6]-4:	C[4x6]-4:O[6,6]-2:C[6]-3:C-3:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	O[6,6](C[3x6]C[4x6]C[6]C)(C[3x6]C[6,6]2O)	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(OC)	O[6,6](C[3x6]C[4x6]C[6]C)(C[3x6]C[6,6]2O){1|Br<1>,1|C<3>,3|C<4>,4|H<1>}	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO){1|O<2>,3|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(OC){2|C<3>,2|C<4>,3|H<1>}	113.8750	0.121	3	113.8750	0.015	3	113.8750	0.015	3	113.8750	0.015	3	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:2:4:4:	4:2:4:2:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:O[6,6]-2:C[6]-4:C[6]-4:	C[6,6]-4:O[6,6]-2:C[6]-4:O[6]-2:	O[6,6](C[3x6]C[6,6]C[6]O[6])(C[3x6]C[6,6]C[6]2)	C[3x6](C[6,6]C[6]O[6]O)(O[6,6]C[3x6])(C[6]C[6]HH)2	C[3x6](C[6,6]C[6]2H)(O[6,6]C[3x6])(C[6]C[6]HH)(O[6]O[6])	O[6,6](C[3x6]C[6,6]C[6]O[6])(C[3x6]C[6,6]C[6]2){2|O<2>,5|C<4>,7|H<1>}	C[3x6](C[6,6]C[6]O[6]O)(O[6,6]C[3x6])(C[6]C[6]HH)2{1|O<2>,3|C<4>,6|H<1>}	C[3x6](C[6,6]C[6]2H)(O[6,6]C[3x6])(C[6]C[6]HH)(O[6]O[6]){4|C<4>,6|H<1>}	111.9800	0.000	1	111.9800	0.000	1	111.9800	0.000	1	111.9800	0.000	1	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:3:2:1:	4:2:2:1:	C[3x6]-4:C[3x6]-4:	C[5,3x6]-4:C[6,6,6a]-3:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:O[6]-2:H-1:	O[6,6](C[3x6]C[6,6,6a]C[5,3x6]H)(C[3x6]C[4x6]O[6]H)	C[3x6](C[5,3x6]C[5,4x6]C[5]C[6])(C[6,6,6a]C[6,6,6a]C[6a])(O[6,6]C[3x6])(H)	C[3x6](C[4x6]C[6,6,6a]C[5,4x6]H)(O[6,6]C[3x6])(O[6]C[5,6])(H)	O[6,6](C[3x6]C[6,6,6a]C[5,3x6]H)(C[3x6]C[4x6]O[6]H){1|H<1>,2|C<3>,4|C<4>}	C[3x6](C[5,3x6]C[5,4x6]C[5]C[6])(C[6,6,6a]C[6,6,6a]C[6a])(O[6,6]C[3x6])(H){2|C<3>,2|O<2>,4|C<4>,6|H<1>}	C[3x6](C[4x6]C[6,6,6a]C[5,4x6]H)(O[6,6]C[3x6])(O[6]C[5,6])(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	111.0165	0.175	4	111.0165	0.031	4	111.0165	0.031	4	111.0165	0.031	4	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:3:2:1:	4:4:2:1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[3x6]-3:O[6,6]-2:H-1:	C[4x6]-4:C[6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[3x6]2H)	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[3x6]C[3x6]C[6])(O[6,6]C[3x6])(H)	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6]C[6,6]HH)(O[6,6]C[3x6])(H)	O[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[3x6]2H){2|C<4>,3|H<1>,4|C<3>}	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[3x6]C[3x6]C[6])(O[6,6]C[3x6])(H){1|C<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C[3x6](C[4x6]C[3x6]C[4x6]H)(C[6]C[6,6]HH)(O[6,6]C[3x6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.9920	0.000	1	112.9920	0.000	1	112.9920	0.000	1	112.5805	0.339	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:3:2:1:	4:4:2:1:	C[3x6]-4:C[3x6]-4:	C[4x6]-4:C[6,6a]-3:O[6,6]-2:H-1:	C[5,6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3x6]C[6,6a]C[4x6]H)	C[3x6](C[4x6]C[5,6,6]C[6,6]C[6])(C[6,6a]C[5,6,6a]C[6a])(O[6,6]C[3x6])(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(H)	O[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3x6]C[6,6a]C[4x6]H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[3x6](C[4x6]C[5,6,6]C[6,6]C[6])(C[6,6a]C[5,6,6a]C[6a])(O[6,6]C[3x6])(H){1|O<1>,2|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[3x6](C[5,6,6]C[5,6,6]C[5]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	112.1690	0.000	1	112.1690	0.000	1	112.1690	0.000	1	112.5805	0.339	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:3:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:P[6,6]-3:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]Cl)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Cl<1>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]Cl)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	115.5225	0.120	2	115.5225	0.014	2	115.3116	0.180	8	115.3116	0.180	8	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:3:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:P[6,6]-3:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]H)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]H)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	115.1610	0.027	2	115.1610	0.001	2	115.3116	0.180	8	115.3116	0.180	8	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:3:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:P[6,6]-3:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]O)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|O<2>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]O)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	114.7860	0.253	2	114.7860	0.064	2	115.3116	0.180	8	115.3116	0.180	8	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:3:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:P[6,6]-3:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]P)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|P<3>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]P)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<3>,4|C<4>}	115.7770	0.243	2	115.7770	0.059	2	115.3116	0.180	8	115.3116	0.180	8	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2H)	C[3x6](C[3x6]C[4x6]C[6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2H){2|H<1>,4|C<4>}	C[3x6](C[3x6]C[4x6]C[6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H){2|O<2>,3|C<4>,4|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	111.1220	0.000	1	111.1220	0.000	1	110.9666	0.108	5	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2H)	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2H){2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<4>,1|S<3>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H){3|C<4>,3|H<1>}	111.2365	0.032	2	110.9278	0.134	4	110.9666	0.108	5	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2H)	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2H){2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){2|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H){3|C<4>,3|H<1>}	110.6190	0.144	2	110.9278	0.134	4	110.9666	0.108	5	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:D-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2D)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]DO)2(O[6,6]C[3x6])(D)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2D)(C[3x6]O[6,6]2H){2|C<4>,2|D<1>,2|O<2>}	C[3x6](C[6,6]C[3x6]DO)2(O[6,6]C[3x6])(D){1|C<4>,1|H<1>,2|D<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|D<1>}	110.9013	0.381	3	110.9013	0.145	3	110.9013	0.145	3	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[4x6]HH)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[4x6]HH)(O[6,6]C[3x6])(H){2|C<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	110.6900	0.000	1	110.6900	0.000	1	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HN)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[3x6](C[6,6]C[3x6]HN)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|H<1>}	111.0850	0.482	3	111.0372	0.178	6	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HN)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){1|N<4>,1|O<2>,2|C<4>,2|H<1>}	C[3x6](C[6,6]C[3x6]HN)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|H<1>}	111.4500	0.000	1	111.0372	0.178	6	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HN)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){1|N<4>,1|O<3>,2|C<4>,2|H<1>}	C[3x6](C[6,6]C[3x6]HN)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|H<1>}	110.7590	0.308	2	111.0372	0.178	6	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){1|N<3>,1|N<4>,2|C<4>,2|H<1>}	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]C[3x6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|H<1>}	110.4350	0.000	1	110.9357	0.222	3	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){2|C<4>,2|H<1>,2|N<3>}	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]C[3x6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|H<1>}	111.3710	0.000	1	110.9357	0.222	3	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){2|C<4>,2|H<1>,2|N<4>}	C[3x6](C[6,6]C[3x6]HN)2(O[6,6]C[3x6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|H<1>}	111.0010	0.000	1	110.9357	0.222	3	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H)	C[3x6](C[6,6]C[3x6]HO)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(H)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2H){2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[6,6]C[3x6]HO)2(O[6,6]C[3x6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])3(H){3|C<4>,3|H<1>}	110.9015	0.452	106	110.9015	0.204	106	110.9076	0.200	116	110.9098	0.193	124	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a])	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<3>,1|C<4>,1|S<3>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	112.2375	0.144	2	112.3342	0.164	10	112.3342	0.164	10	111.9890	0.288	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a])	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<3>,1|C<4>,1|S<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	112.5545	0.729	2	112.3342	0.164	10	112.3342	0.164	10	111.9890	0.288	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a])	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	111.8850	0.301	2	112.3342	0.164	10	112.3342	0.164	10	111.9890	0.288	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a])	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C[6a]){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[4x6]O[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	112.4970	0.262	4	112.3342	0.164	10	112.3342	0.164	10	111.9890	0.288	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]O[6,6]2C[6a])(C[3x6]C[6,6]2H)	C[3x6](C[6,6]C[3x6]CO)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(C[6a]C[6a]2)	O[6,6](C[3x6]O[6,6]2C[6a])(C[3x6]C[6,6]2H){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C[3x6](C[6,6]C[3x6]CO)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])3(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	111.8535	0.121	2	111.8535	0.015	2	111.7014	0.218	12	111.9890	0.288	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]O[6,6]2C[6a])(C[3x6]C[6,6]2H)	C[3x6](C[6,6]C[3x6]HO)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(C[6a]C[6a]2)	O[6,6](C[3x6]O[6,6]2C[6a])(C[3x6]C[6,6]2H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[6,6]C[3x6]HO)2(O[6,6]C[3x6])(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])3(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	111.6710	0.508	10	111.6710	0.258	10	111.7014	0.218	12	111.9890	0.288	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:4:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C)	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C){1|C<3>,2|H<1>,3|C<4>}	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H){2|H<1>,2|O<2>,5|C<4>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3){2|H<1>,4|C<4>}	111.5940	0.000	1	111.7105	0.016	4	111.7105	0.016	4	111.7356	0.366	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:4:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C)	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]O[6,6]2C){2|H<1>,4|C<4>}	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H){2|H<1>,2|O<2>,5|C<4>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3){2|H<1>,4|C<4>}	111.7493	0.119	3	111.7105	0.016	4	111.7105	0.016	4	111.7356	0.366	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2C)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[4x6]HH)(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2C){2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[4x6]HH)(O[6,6]C[3x6])(H){1|H<1>,2|O<2>,3|C<4>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3){2|H<1>,4|C<4>}	111.0962	0.383	4	111.0962	0.147	4	111.7412	0.449	18	111.7356	0.366	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2C)	C[3x6](C[6,6]C[3x6]HH)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(CH3)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2C){2|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)2(O[6,6]C[3x6])(H){1|H<1>,2|O<2>,3|C<4>}	C[3x6](O[6,6]C[3x6])3(CH3){2|H<1>,4|C<4>}	111.0740	0.105	2	111.0740	0.011	2	111.7412	0.449	18	111.7356	0.366	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2C)	C[3x6](C[6,6]C[3x6]HO)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])3(CH3)	O[6,6](C[3x6]C[6,6]2H)(C[3x6]O[6,6]2C){2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[6,6]C[3x6]HO)2(O[6,6]C[3x6])(H){2|C<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])3(CH3){3|C<4>,3|H<1>}	112.0673	0.552	12	112.0673	0.305	12	111.7412	0.449	18	111.7356	0.366	22	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	3:2:2:1:	C[3x6]-4:C[3x6]-4:	C[3,3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3,3x6]C[6,6]H)(C[3x6]N[6,6]O[6,6]H)	C[3x6](C[3,3x6]C[3,6,6]C[4x6]C[3])(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H)	O[6,6](C[3x6]C[3,3x6]C[6,6]H)(C[3x6]N[6,6]O[6,6]H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3x6](C[3,3x6]C[3,6,6]C[4x6]C[3])(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|Br<1>,1|C<3>,1|N<3>,1|O<2>,3|C<4>,3|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	110.6030	0.000	1	110.6030	0.000	1	110.6030	0.000	1	111.2402	0.326	5	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	3:2:2:1:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]N[6,6]O[6,6]H)	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[3x6]N[6,6]O[6,6]H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3x6](C[3x6]C[4x6]C[6,6]C)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|C<3>,1|N<3>,1|O<2>,3|C<4>,3|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	111.5255	0.551	2	111.5255	0.303	2	111.5255	0.303	2	111.2402	0.326	5	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	3:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2H)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H)	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H){2|H<1>,4|C<4>}	111.7380	0.000	1	111.2735	0.432	2	111.2735	0.432	2	111.2402	0.326	5	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	3:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2H)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H)	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H){2|H<1>,4|C<4>}	110.8090	0.000	1	111.2735	0.432	2	111.2735	0.432	2	111.2402	0.326	5	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	4:4:2:1:	C[3x6]-4:C[3x6]-4:	C[4x6]-4:C[5,6]-4:O[6,6]-2:H-1:	C[5,6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3x6]C[4x6]C[5,6]H)	C[3x6](C[4x6]C[5,6,6]C[6,6]C[6])(C[5,6]C[5,6,6a]C[5]H)(O[6,6]C[3x6])(H)	C[3x6](C[5,6,6]C[5,6,6]C[5]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(H)	O[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3x6]C[4x6]C[5,6]H){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[3x6](C[4x6]C[5,6,6]C[6,6]C[6])(C[5,6]C[5,6,6a]C[5]H)(O[6,6]C[3x6])(H){1|O<1>,2|C<3>,2|O<2>,4|C<4>,4|H<1>}	C[3x6](C[5,6,6]C[5,6,6]C[5]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	113.1000	0.000	1	113.1000	0.000	1	113.1000	0.000	1	112.6290	0.625	4	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	4:4:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)2	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H)	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H)	O[6,6](C[3x6]C[6,6]2H)2{2|Br<1>,2|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H){1|N<3>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(H){1|N<3>,2|C<4>,3|H<1>}	113.4970	0.000	1	113.4970	0.000	1	112.4720	0.789	3	112.6290	0.625	4	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:1:	4:4:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)2	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H)	O[6,6](C[3x6]C[6,6]2H)2{2|C<4>,2|O<2>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|H<1>,2|C<4>,3|O<2>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(H){1|H<1>,2|C<4>,3|O<2>}	111.9595	0.045	2	111.9595	0.002	2	112.4720	0.789	3	112.6290	0.625	4	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:2:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[3x6]C[6,6]O)(C[3x6]C[6,6]O[6,6]C)	C[3x6](C[3x6]C[4x6]C[6]H)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(OH)	C[3x6](C[6,6]C[4x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[3x6]C[6,6]O)(C[3x6]C[6,6]O[6,6]C){1|C<3>,2|C<4>,5|H<1>}	C[3x6](C[3x6]C[4x6]C[6]H)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(OH){1|C<3>,1|O<1>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[4x6]HH)(O[6,6]C[3x6])2(CH3){2|O<2>,4|C<4>}	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:2:	4:4:2:2:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	O[6,6](C[3x6]C[6,6]2O)2	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(OH)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(OH)	O[6,6](C[3x6]C[6,6]2O)2{2|C<4>,2|O<2>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(OH){2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[3x6]HO)(O[6,6]C[3x6])(OH){2|C<4>,2|H<1>,2|O<2>}	114.0930	0.006	2	114.0930	0.000	2	114.0930	0.000	2	114.0930	0.000	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	2:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]2C[6])(C[3x6]O[6,6]2C)	C[3x6](C[6,6]C[3x6]HH)2(O[6,6]C[3x6])(C[6]C[6]2H)	C[3x6](O[6,6]C[3x6])3(CH3)	O[6,6](C[3x6]C[6,6]2C[6])(C[3x6]O[6,6]2C){4|C<4>,5|H<1>}	C[3x6](C[6,6]C[3x6]HH)2(O[6,6]C[3x6])(C[6]C[6]2H){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	C[3x6](O[6,6]C[3x6])3(CH3){2|H<1>,4|C<4>}	113.1670	0.000	1	113.1670	0.000	1	113.1670	0.000	1	113.1670	0.000	1	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	3:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2C)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H)	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2C){1|C<3>,3|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH){1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H){2|H<1>,4|C<4>}	113.0550	0.000	1	112.6875	0.270	2	112.6875	0.270	2	112.6875	0.270	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	3:2:2:1:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2C)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H)	O[6,6](C[3x6]N[6,6]O[6,6]H)(C[3x6]C[6,6]2C){2|C<3>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH){1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])2(H){2|H<1>,4|C<4>}	112.3200	0.000	1	112.6875	0.270	2	112.6875	0.270	2	112.6875	0.270	2	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	C[6,6]-4:P[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]CC)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){4|C<4>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(P[6,6]C[3x6]CC)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	116.3170	0.068	2	116.3170	0.005	2	116.3170	0.005	2	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pd<4>,3|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){1|H<1>,2|O<2>,6|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	116.5065	0.541	2	116.5065	0.293	2	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a]Co)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Co<4>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a]Co)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|C<3>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.6610	0.086	2	115.6610	0.007	2	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a]Ir)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Ir<4>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a]Ir)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|C<3>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.6550	0.274	4	115.6550	0.075	4	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pd<4>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CCHH){2|C<3>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CCHH){1|O<2>,1|P<4>,4|C<4>}	116.1465	0.422	2	116.1465	0.178	2	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pd<4>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|C<3>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	116.2845	0.543	6	115.9753	0.344	10	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pd<7>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a]Pd)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|C<3>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.5115	0.252	4	115.9753	0.344	10	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a]Pt)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pt<4>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a]Pt)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){1|C<3>,1|N<2>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.7963	0.314	6	116.1637	0.327	12	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]C[6a]Pt)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pt<4>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]C[6a]Pt)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|C<3>,2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	116.5310	0.545	6	116.1637	0.327	12	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]N[6]Rh)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Rh<4>,1|N<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]N[6]Rh)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){1|C<3>,2|O<2>,5|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.6855	0.372	4	115.6855	0.138	4	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]P[6,6]O)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|O<1>,1|P<4>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]P[6,6]O)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){1|O<1>,2|O<2>,6|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.8725	0.093	2	115.8725	0.009	2	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]PdC)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pd<4>,3|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]PdC)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	114.4190	1.241	4	114.4190	1.540	4	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]PdO)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pd<7>,1|O<2>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]PdO)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	116.1530	0.126	2	116.1530	0.016	2	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]PtC)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pt<4>,1|C<3>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]PtC)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	116.7975	0.121	2	116.1655	0.625	4	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]PtC)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pt<4>,3|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]PtC)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.5335	0.513	2	116.1655	0.625	4	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[3x6]	4:4:	4:4:2:4:	4:2:2:4:	C[3x6]-4:C[3x6]-4:	P[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C)	C[3x6](P[6,6]C[3x6]PtO)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3)	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3)	O[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]P[6,6]C){1|Pt<4>,1|O<2>,2|C<4>,4|H<1>}	C[3x6](P[6,6]C[3x6]PtO)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(CH3){2|O<2>,4|C<4>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])2(CH3){1|O<2>,1|P<4>,4|C<4>}	115.8185	0.287	10	115.8185	0.082	10	115.8669	0.466	58	115.8819	0.457	60	112.5820	4.242	339	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	3:2:2:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	C[5,3x6]-4:O[6,6]-2:O-2:H-1:	O[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[5,3x6]HO)	C[3x6](C[6,6]C[5,6,6]C)(O[6,6]C[5,6,6])(O[6,6]C[6,6])(H)	C[6,6](C[5,3x6]C[5,6,6]2H)(O[6,6]C[3x6])(OC)(H)	O[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[5,3x6]HO){1|C<3>,1|H<1>,2|C<4>}	C[3x6](C[6,6]C[5,6,6]C)(O[6,6]C[5,6,6])(O[6,6]C[6,6])(H){1|H<1>,2|O<2>,4|C<4>}	C[6,6](C[5,3x6]C[5,6,6]2H)(O[6,6]C[3x6])(OC)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	111.3960	0.000	1	111.3960	0.000	1	111.3960	0.000	1	111.3960	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	3:3:3:2:	3:2:2:4:	C[3x6]-4:C[6,6]-4:	C[6,6a]-3:C[6,6a]-3:C[6,6,6a]-3:O[6,6]-2:	N[6]-3:O[6,6]-2:O[6]-2:C-4:	O[6,6](C[3x6]C[6,6,6a]C[6,6a]2)(C[6,6]N[6]O[6]C)	C[3x6](C[6,6a]C[6a,6a]C[6,6a])2(C[6,6,6a]C[6,6a]2)(O[6,6]C[6,6])	C[6,6](N[6]C[6,6a]C)(O[6,6]C[3x6])(O[6]C[6,6a])(CF3)	O[6,6](C[3x6]C[6,6,6a]C[6,6a]2)(C[6,6]N[6]O[6]C){1|C<4>,6|C<3>}	C[3x6](C[6,6a]C[6a,6a]C[6,6a])2(C[6,6,6a]C[6,6a]2)(O[6,6]C[6,6]){1|C<4>,1|N<3>,2|O<2>,8|C<3>}	C[6,6](N[6]C[6,6a]C)(O[6,6]C[3x6])(O[6]C[6,6a])(CF3){5|C<3>}	111.9240	0.000	1	111.9240	0.000	1	111.9240	0.000	1	111.9240	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	3:4:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6,6a]-3:C[6,6]-4:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[4x6]HH)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[4x6]C[6,6,6a]C[3x6]C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[4x6]HH){2|C<3>,2|C<4>,2|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[3x6]HH)(O[6,6]C[6,6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[4x6]C[6,6,6a]C[3x6]C[6])(O[6,6]C[3x6])(H)2{2|C<3>,3|C<4>,4|H<1>}	112.2995	0.395	2	112.2995	0.156	2	112.2995	0.156	2	112.2995	0.156	2	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	3:4:2:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[3x6]-3:C[6,6]-4:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:O-2:H-1:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[4x6]HO)	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(OC)(H)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[4x6]HO){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(H){2|O<2>,3|H<1>,4|C<4>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(OC)(H){1|C<3>,4|C<4>,4|H<1>}	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	3:4:2:1:	4:2:4:1:	C[3x6]-4:C[6,6]-4:	C[3x6]-3:C[6,6]-4:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:C-4:H-1:	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[4x6]CH)	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[3x6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]2C[6,6])(O[6,6]C[3x6])(CH3)(H)	O[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[4x6]CH){2|C<3>,2|C<4>,2|H<1>}	C[3x6](C[3x6]C[3x6]C[6])(C[6,6]C[3x6]HH)(O[6,6]C[6,6])(H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[6,6](C[4x6]C[3x6]2C[6,6])(O[6,6]C[3x6])(CH3)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	3:4:2:4:	3:2:3:1:	C[3x6]-4:C[6,6]-4:	C[6,6a]-3:C[6,6]-4:O[6,6]-2:C[6]-4:	N[6]-3:O[6,6]-2:C[6]-3:H-1:	O[6,6](C[3x6]C[6,6a]C[6,6]C[6])(C[6,6]C[6]N[6]H)	C[3x6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]O)(O[6,6]C[6,6])(C[6]C[6]HH)	C[6,6](N[6]C[6,6a]H)(O[6,6]C[3x6])(C[6]C[6]H)(H)	O[6,6](C[3x6]C[6,6a]C[6,6]C[6])(C[6,6]C[6]N[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[3x6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]O)(O[6,6]C[6,6])(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[6,6](N[6]C[6,6a]H)(O[6,6]C[3x6])(C[6]C[6]H)(H){1|H<1>,2|C<3>,2|C<4>}	111.4590	0.000	1	111.4590	0.000	1	111.4590	0.000	1	111.4590	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	3:4:2:4:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6,6a]-3:C[6,6]-4:O[6,6]-2:C-4:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]HH)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(CH3)	C[6,6](C[3x6]C[6,6,6a]C[6,6]C[6a])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6,6a]C[6,6]C)(C[6,6]C[3x6]HH){1|C<4>,2|H<1>,3|C<3>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(CH3){1|C<4>,2|C<3>,5|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]C[6a])(O[6,6]C[3x6])(H)2{2|C<4>,2|H<1>,4|C<3>}	112.8620	0.000	1	112.8620	0.000	1	112.8620	0.000	1	112.8620	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:2:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,6,6]-4:O[6,6]-2:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:F-1:H-1:	O[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]FH)	C[3x6](C[5,6,6]C[5,6,6]O[5]H)(O[6,6]C[6,6])2(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(F)(H)	O[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]FH){1|O<2>,2|C<4>,2|H<1>}	C[3x6](C[5,6,6]C[5,6,6]O[5]H)(O[6,6]C[6,6])2(H){1|F<1>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(F)(H){1|C<4>,2|O<2>,4|H<1>}	111.7547	1.156	3	111.7547	1.336	3	111.7547	1.336	3	111.8373	0.880	6	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:2:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,6,6]-4:O[6,6]-2:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]HH)	C[3x6](C[5,6,6]C[5,6,6]O[5]H)(O[6,6]C[6,6])2(H)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]HH){1|O<2>,2|C<4>,2|H<1>}	C[3x6](C[5,6,6]C[5,6,6]O[5]H)(O[6,6]C[6,6])2(H){1|F<1>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(H)2{1|C<4>,1|F<1>,2|O<2>,3|H<1>}	111.9200	0.918	3	111.9200	0.842	3	111.9200	0.842	3	111.8373	0.880	6	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:2:3:4:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[6]-4:O[6,6]-2:C[6,6]-3:C[6]-4:	C[4x6]-4:O[6,6]-2:O[6]-2:H-1:	O[6,6](C[3x6]C[6,6]C[6]2)(C[6,6]C[4x6]O[6]H)	C[3x6](C[6]C[3x6]HH)(O[6,6]C[6,6])(C[6,6]C[6]2)(C[6]C[6]HH)	C[6,6](C[4x6]C[3x6]2C[6,6])(O[6,6]C[3x6])(O[6]C[6])(H)	O[6,6](C[3x6]C[6,6]C[6]2)(C[6,6]C[4x6]O[6]H){3|C<3>,3|C<4>,4|H<1>}	C[3x6](C[6]C[3x6]HH)(O[6,6]C[6,6])(C[6,6]C[6]2)(C[6]C[6]HH){1|O<1>,2|C<4>,2|O<2>,5|H<1>}	C[6,6](C[4x6]C[3x6]2C[6,6])(O[6,6]C[3x6])(O[6]C[6])(H){1|O<2>,2|C<3>,3|H<1>,5|C<4>}	112.3250	0.000	1	112.3250	0.000	1	112.3250	0.000	1	112.3250	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:3:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[3,6,6]-4:N[6,6]-3:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[3,6,6]N[6,6]H)(C[6,6]C[3x6]HH)	C[3x6](C[3,6,6]C[6,6]C[3]O[3])(N[6,6]C[6,6]C)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[3,6,6]N[6,6]H)(C[6,6]C[3x6]HH){1|C<3>,1|O<2>,4|C<4>}	C[3x6](C[3,6,6]C[6,6]C[3]O[3])(N[6,6]C[6,6]C)(O[6,6]C[6,6])(H){4|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2{1|N<3>,3|C<4>,3|H<1>}	108.7245	0.021	2	108.7245	0.000	2	108.7245	0.000	2	110.4945	4.184	4	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:3:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6,6a]-3:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6,6a]C[5,3x6]H)(C[6,6]C[3x6]HH)	C[3x6](C[5,3x6]C[5,3x6]C[5]C[6])(C[6,6,6a]C[6,6,6a]C[6a])(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6,6a]C[5,3x6]H)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6,6a]C[5,3x6]H)(C[6,6]C[3x6]HH){1|H<1>,2|C<3>,3|C<4>}	C[3x6](C[5,3x6]C[5,3x6]C[5]C[6])(C[6,6,6a]C[6,6,6a]C[6a])(O[6,6]C[6,6])(H){1|O<2>,2|C<3>,4|C<4>,7|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[5,3x6]H)(O[6,6]C[3x6])(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	110.4945	4.184	4	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:3:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-3:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]HH)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]C)(O[6,6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]HH){2|C<3>,4|C<4>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]C)(O[6,6]C[6,6])(H){1|O<1>,2|C<4>,3|H<1>}	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2{1|C<3>,1|O<1>,3|H<1>,4|C<4>}	112.1660	0.000	1	112.1660	0.000	1	112.1660	0.000	1	110.4945	4.184	4	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:3:2:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-3:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:O-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(OC)(H)	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HO){1|C<3>,2|C<4>,3|H<1>}	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(O[6,6]C[6,6])(H){1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(OC)(H){1|C<3>,2|C<4>,3|H<1>}	112.5970	0.000	1	112.5970	0.000	1	112.5970	0.000	1	112.2345	0.263	2	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:3:2:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-3:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:S-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HS)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]O)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(SC[6a])(H)	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HS){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]O)(O[6,6]C[6,6])(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(SC[6a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	111.8720	0.000	1	111.8720	0.000	1	111.8720	0.000	1	112.2345	0.263	2	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:3:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-3:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]O)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|O<1>,5|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]O)(O[6,6]C[6,6])(OH){1|C<3>,1|O<2>,4|C<4>,7|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{1|C<3>,2|O<2>,3|H<1>,4|C<4>}	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:3:2:3:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,6,6]-4:C[6,6]-3:O[6,6]-2:C[6a]-3:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,6,6]C[6,6]C[6a])(C[6,6]C[3x6]HH)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]H)(O[6,6]C[6,6])(C[6a]C[6a]2)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,6,6]C[6,6]C[6a])(C[6,6]C[3x6]HH){1|C<4>,3|H<1>,4|C<3>}	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]H)(O[6,6]C[6,6])(C[6a]C[6a]2){1|N<3>,1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(H)2{1|H<1>,2|C<4>,3|C<3>}	114.0550	0.000	1	114.0550	0.000	1	114.0550	0.000	1	114.0550	0.000	1	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[3,6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:F-1:H-1:	O[6,6](C[3x6]C[3,6,6]C[6,6]H)(C[6,6]C[3x6]FH)	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]O[6,6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[3,6,6]O[6,6]H)(O[6,6]C[3x6])(F)(H)	O[6,6](C[3x6]C[3,6,6]C[6,6]H)(C[6,6]C[3x6]FH){1|C<4>,2|O<2>,4|H<1>}	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]O[6,6]HH)(O[6,6]C[6,6])(H){1|C<4>,1|F<1>,2|H<1>}	C[6,6](C[3x6]C[3,6,6]O[6,6]H)(O[6,6]C[3x6])(F)(H){1|O<2>,2|C<4>,2|H<1>}	111.9620	0.314	3	111.9620	0.098	3	111.9620	0.098	3	111.6688	0.749	15	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[3,6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[3,6,6]C[6,6]H)(C[6,6]C[3x6]HH)	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]O[6,6]FH)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[3,6,6]O[6,6]H)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[3,6,6]C[6,6]H)(C[6,6]C[3x6]HH){1|C<4>,1|F<1>,2|O<2>,3|H<1>}	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]O[6,6]FH)(O[6,6]C[6,6])(H){1|C<4>,3|H<1>}	C[6,6](C[3x6]C[3,6,6]O[6,6]H)(O[6,6]C[3x6])(H)2{1|O<2>,2|C<4>,2|H<1>}	111.7287	0.490	3	111.7287	0.240	3	111.7287	0.240	3	111.6688	0.749	15	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)	C[3x6](C[6,6]C[6,6]HS)(C[6,6]O[6,6]HO)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH){1|C<4>,1|S<4>,2|O<2>,3|H<1>}	C[3x6](C[6,6]C[6,6]HS)(C[6,6]O[6,6]HO)(O[6,6]C[6,6])(H){1|C<4>,1|O<2>,3|H<1>}	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(H)2{1|O<2>,2|C<4>,2|H<1>}	111.4910	0.000	1	111.4910	0.000	1	111.0884	0.442	7	111.6688	0.749	15	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)	C[3x6](C[6,6]O[6,6]N[6a]H)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]O[6,6]C)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH){1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[3x6](C[6,6]O[6,6]N[6a]H)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6]O[6,6]C)(O[6,6]C[3x6])(H)2{1|O<2>,2|C<4>,2|H<1>}	111.0213	0.702	6	111.0213	0.492	6	111.0884	0.442	7	111.6688	0.749	15	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]HH)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]HH){1|C<3>,2|H<1>,4|C<4>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H){1|O<1>,2|C<4>,3|H<1>}	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2{1|O<1>,3|H<1>,5|C<4>}	113.2670	0.000	1	113.1705	0.019	2	113.1705	0.019	2	111.6688	0.749	15	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]HH)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]HH){2|C<3>,2|H<1>,3|C<4>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	113.0740	0.000	1	113.1705	0.019	2	113.1705	0.019	2	111.6688	0.749	15	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[4x6]-4:O[6,6]-2:O-2:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[4x6]HO)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(OC)(H)	O[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[4x6]HO){1|C<3>,2|H<1>,4|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HH)(O[6,6]C[6,6])(H){1|C<3>,1|O<1>,2|O<2>,4|C<4>,4|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(OC)(H){1|O<2>,4|H<1>,5|C<4>}	113.6550	0.000	1	113.6550	0.000	1	113.6550	0.000	1	112.6507	0.936	3	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[5,6,6]-4:C[5,6,6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:O-2:H-1:	O[6,6](C[3x6]C[5,6,6]2H)(C[6,6]C[3x6]HO)	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[5,6,6]C[5,6,6]C[5]O)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[5,6,6]2C)(O[6,6]C[3x6])(OC)(H)	O[6,6](C[3x6]C[5,6,6]2H)(C[6,6]C[3x6]HO){1|H<1>,1|O<1>,5|C<4>}	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[5,6,6]C[5,6,6]C[5]O)(O[6,6]C[6,6])(H){1|C<3>,2|O<2>,3|C<4>,7|H<1>}	C[6,6](C[3x6]C[5,6,6]2C)(O[6,6]C[3x6])(OC)(H){1|C<3>,3|C<4>,3|H<1>}	112.5720	0.000	1	112.5720	0.000	1	112.5720	0.000	1	112.6507	0.936	3	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:O-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HO)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]HH)(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(OC)(H)	O[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HO){1|C<4>,2|O<2>,4|H<1>}	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]HH)(O[6,6]C[6,6])(H){1|C<4>,1|O<2>,1|S<4>,2|H<1>}	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(OC)(H){1|S<4>,2|C<4>,2|H<1>}	111.7250	0.000	1	111.7250	0.000	1	111.7250	0.000	1	112.6507	0.936	3	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|O<2>,2|H<1>,4|C<4>}	C[3x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|O<2>,4|C<4>,5|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{2|O<2>,3|H<1>,5|C<4>}	111.9560	0.000	1	111.9560	0.000	1	111.9560	0.000	1	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3,6,6]C[3x6]2)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|C<3>,1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[6,6](C[4x6]C[3,6,6]C[3x6]2)(O[6,6]C[3x6])(H)2{2|H<1>,3|O<2>,5|C<4>}	113.7820	0.000	1	113.7820	0.000	1	113.4496	0.311	11	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|C<3>,1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{1|C<3>,1|N<3>,1|O<2>,3|H<1>,4|C<4>}	114.4110	0.000	1	113.4164	0.332	10	113.4496	0.311	11	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|C<3>,1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{2|O<2>,3|H<1>,5|C<4>}	113.7790	0.000	1	113.4164	0.332	10	113.4496	0.311	11	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|C<3>,1|O<1>,4|C<4>,6|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{2|O<2>,3|H<1>,5|C<4>}	113.9050	0.000	1	113.4164	0.332	10	113.4496	0.311	11	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|C<3>,1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{1|O<1>,1|O<2>,2|H<1>,5|C<4>}	113.2125	0.467	2	113.4164	0.332	10	113.4496	0.311	11	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|H<1>,1|O<2>,5|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|C<3>,1|O<2>,4|C<4>,7|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{2|O<2>,3|H<1>,5|C<4>}	113.1552	0.548	4	113.4164	0.332	10	113.4496	0.311	11	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,3x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,3x6]C[6,6]O)(C[6,6]C[4x6]HH){1|H<1>,1|O<2>,5|C<4>}	C[3x6](C[5,3x6]C[3x6]C[5,6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(OH){1|C<3>,2|O<2>,4|C<4>,6|H<1>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[3x6])(H)2{2|O<2>,3|H<1>,5|C<4>}	113.0230	0.000	1	113.4164	0.332	10	113.4496	0.311	11	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,6,6]C[5,3x6]C[5]C)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[5,3x6]C[6,6]2)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[4x6]HH){1|C<3>,2|H<1>,4|C<4>}	C[3x6](C[5,6,6]C[5,3x6]C[5]C)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[4x6]C[5,3x6]C[6,6]2)(O[6,6]C[3x6])(H)2{1|C<3>,1|O<2>,4|C<4>,4|H<1>}	112.3780	0.133	2	112.3780	0.018	2	113.0500	0.786	4	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,6,6]C[5,3x6]C[5]C)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[5,3x6]C[6,6a]C[6,6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[4x6]HH){2|C<3>,2|H<1>,3|C<4>}	C[3x6](C[5,6,6]C[5,3x6]C[5]C)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[4x6]C[5,3x6]C[6,6a]C[6,6])(O[6,6]C[3x6])(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	113.2050	0.000	1	113.2050	0.000	1	113.0500	0.786	4	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[5,6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[4x6]HH)	C[3x6](C[5,6,6]C[5,3x6]C[5]C)(C[6,6]C[6,6]HO)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[5,3x6]C[6,6a]C[6,6])(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[4x6]HH){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[3x6](C[5,6,6]C[5,3x6]C[5]C)(C[6,6]C[6,6]HO)(O[6,6]C[6,6])(OH){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[4x6]C[5,3x6]C[6,6a]C[6,6])(O[6,6]C[3x6])(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	114.2390	0.000	1	114.2390	0.000	1	113.0500	0.786	4	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH)	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH)	C[6,6](C[3x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH){3|H<1>,4|C<4>}	C[3x6](C[6,6]C[3x6]CH)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH){3|C<4>,4|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(H)2{1|O<2>,2|H<1>,4|C<4>}	112.7680	0.909	2	112.7680	0.827	2	112.7680	0.827	2	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[3x6]C[6,6]2O)(C[6,6]C[4x6]HH)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH)	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2	O[6,6](C[3x6]C[6,6]2O)(C[6,6]C[4x6]HH){2|H<1>,5|C<4>}	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[6,6]HH)(O[6,6]C[6,6])(OH){2|C<4>,5|H<1>}	C[6,6](C[4x6]C[3x6]C[6,6]2)(O[6,6]C[3x6])(H)2{1|O<2>,4|H<1>,5|C<4>}	113.1010	0.000	1	113.1010	0.000	1	113.1010	0.000	1	113.1968	0.500	19	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:4:	4:2:4:4:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[3x6]-4:O[6,6]-2:C-4:C-4:	O[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CC)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]HO)(O[6,6]C[6,6])(CH3)	C[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CH3)2	O[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CC){1|O<2>,2|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]HO)(O[6,6]C[6,6])(CH3){3|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CH3)2{3|C<4>,4|H<1>}	114.9020	0.000	1	114.9020	0.000	1	114.4450	0.418	2	114.4450	0.418	2	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[3x6]	C[6,6]	4:4:	4:4:2:4:	4:2:4:4:	C[3x6]-4:C[6,6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C[3x6]-4:O[6,6]-2:C-4:C-4:	O[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CC)	C[3x6](C[6,6]C[6,6]HH)2(O[6,6]C[6,6])(CH3)	C[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CH3)2	O[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CC){2|C<4>,5|H<1>}	C[3x6](C[6,6]C[6,6]HH)2(O[6,6]C[6,6])(CH3){3|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(O[6,6]C[3x6])(CH3)2{3|C<4>,4|H<1>}	113.9880	0.000	1	113.9880	0.000	1	114.4450	0.418	2	114.4450	0.418	2	112.4088	1.542	62	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:2:2:4:	4:2:2:4:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:O[6,6]-2:O[6,6]-2:C[6]-4:	C[3x6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[3x6]C[3x6]O[6,6]C)	C[4x6](C[3x6]C[3x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(C[6]C[6]HH)	C[3x6](C[3x6]C[4x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(CCHH)	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[3x6]C[3x6]O[6,6]C){4|H<1>,5|C<4>}	C[4x6](C[3x6]C[3x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(C[6]C[6]HH){1|S<2>,2|O<2>,3|C<4>,5|H<1>}	C[3x6](C[3x6]C[4x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(CCHH){1|S<2>,2|O<2>,3|C<4>,3|H<1>}	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:3:2:3:	4:4:2:2:	C[4x6]-4:C[3x6]-4:	C[4x6]-4:C[6,6]-3:O[6,6]-2:C[6]-3:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2O)	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6]C[6])(O[6,6]C[3x6])(C[6]C[6]O)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(OC)	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2O){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6]C[6])(O[6,6]C[3x6])(C[6]C[6]O){2|O<2>,5|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(OC){2|C<3>,2|C<4>,3|H<1>}	113.6513	0.518	6	113.6513	0.269	6	113.6513	0.269	6	113.6513	0.269	6	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:3:2:4:	4:4:2:2:	C[4x6]-4:C[3x6]-4:	C[4x6]-4:C[6,6]-3:O[6,6]-2:C[6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2O)	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6,6]C[6])(O[6,6]C[3x6])(C[6]C[6]HO)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(OC)	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2O){1|C<3>,1|O<2>,5|C<4>,5|H<1>}	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6,6]C[6])(O[6,6]C[3x6])(C[6]C[6]HO){2|O<2>,5|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(OC){1|C<3>,3|C<4>,3|H<1>}	113.0890	0.000	1	113.0890	0.000	1	113.7925	0.990	2	113.7925	0.990	2	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:3:2:4:	4:4:2:2:	C[4x6]-4:C[3x6]-4:	C[4x6]-4:C[6,6]-3:O[6,6]-2:C[6]-4:	C[6,6]-4:C[6,6]-4:O[6,6]-2:O-2:	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2O)	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6]C[6])(O[6,6]C[3x6])(C[6]C[6]HO)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(OC)	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2O){1|C<3>,1|O<2>,5|C<4>,5|H<1>}	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6]C[6])(O[6,6]C[3x6])(C[6]C[6]HO){2|O<2>,5|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(OC){1|C<3>,3|C<4>,3|H<1>}	114.4960	0.000	1	114.4960	0.000	1	113.7925	0.990	2	113.7925	0.990	2	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[4x6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]O[6,6]2H)(C[4x6]C[3x6]2H)	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H)	O[6,6](C[3x6]O[6,6]2H)(C[4x6]C[3x6]2H){2|C<4>,2|H<1>,2|O<2>}	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H){1|C<4>,1|S<3>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H){3|C<4>,3|H<1>}	111.2330	0.000	1	111.0030	0.106	2	111.0030	0.106	2	111.0030	0.106	2	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:1:	C[3x6]-4:C[4x6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]O[6,6]2H)(C[4x6]C[3x6]2H)	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H)	O[6,6](C[3x6]O[6,6]2H)(C[4x6]C[3x6]2H){2|C<4>,2|H<1>,2|O<2>}	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H){2|C<4>,2|O<2>,3|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H){3|C<4>,3|H<1>}	110.7730	0.000	1	111.0030	0.106	2	111.0030	0.106	2	111.0030	0.106	2	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[4x6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H)	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H){1|C<3>,1|C<4>,1|S<3>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	112.3700	0.000	1	111.8648	0.266	4	111.8648	0.266	4	111.8648	0.266	4	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[4x6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H)	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H){1|C<3>,1|C<4>,1|S<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	112.0830	0.000	1	111.8648	0.266	4	111.8648	0.266	4	111.8648	0.266	4	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[4x6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H)	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	111.8440	0.000	1	111.8648	0.266	4	111.8648	0.266	4	111.8648	0.266	4	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:1:	2:2:2:3:	C[3x6]-4:C[4x6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C[6a]-3:	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H)	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2)	O[6,6](C[3x6]O[6,6]2C[6a])(C[4x6]C[3x6]2H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[4x6](C[3x6]C[3x6]O[6]H)2(O[6,6]C[3x6])(H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(C[6a]C[6a]2){2|C<3>,3|C<4>,5|H<1>}	111.1620	0.000	1	111.8648	0.266	4	111.8648	0.266	4	111.8648	0.266	4	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:1:	4:4:2:1:	C[3x6]-4:C[4x6]-4:	C[4x6]-4:C[4x6]-4:O[6,6]-2:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](C[3x6]C[6,6]2H)(C[4x6]C[4x6]2H)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(O[6,6]C[3x6])(H)	C[3x6](C[6,6]C[4x6]HH)2(O[6,6]C[4x6])(H)	O[6,6](C[3x6]C[6,6]2H)(C[4x6]C[4x6]2H){4|C<4>,6|H<1>}	C[4x6](C[4x6]C[4x6]C[6,6]H)2(O[6,6]C[3x6])(H){5|C<4>,6|H<1>}	C[3x6](C[6,6]C[4x6]HH)2(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	110.6563	0.541	3	110.6563	0.293	3	110.6563	0.293	3	110.6563	0.293	3	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:3:	4:4:2:1:	C[4x6]-4:C[3x6]-4:	C[4x6]-4:C[6,6]-4:O[6,6]-2:C[6]-3:	C[6,6]-4:C[6,6]-4:O[6,6]-2:H-1:	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2H)	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6]C[6]H)(O[6,6]C[3x6])(C[6]C[6]O)	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(H)	O[6,6](C[4x6]C[4x6]C[6,6]C[6])(C[3x6]C[6,6]2H){1|O<1>,5|H<1>,6|C<4>}	C[4x6](C[4x6]C[3x6]C[6,6]C)(C[6,6]C[5,6]C[6]H)(O[6,6]C[3x6])(C[6]C[6]O){5|C<4>,9|H<1>}	C[3x6](C[6,6]C[3x6]HH)(C[6,6]C[6,6]HH)(O[6,6]C[4x6])(H){1|C<3>,3|C<4>,3|H<1>}	113.6610	0.290	2	113.6610	0.084	2	113.6610	0.084	2	113.6610	0.084	2	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:4:	2:2:2:1:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	O[6,6]-2:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]O[6,6]2H)	C[4x6](C[3x6]C[3x6]C[6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H)	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]O[6,6]2H){1|C<3>,4|C<4>,4|H<1>}	C[4x6](C[3x6]C[3x6]C[6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){1|O<1>,2|C<4>,2|O<2>,5|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	111.0970	0.000	1	111.0970	0.000	1	111.0970	0.000	1	111.0970	0.000	1	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:4:	2:2:2:4:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]O[6,6]2C)	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3)	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]O[6,6]2C){1|C<3>,4|C<4>,4|H<1>}	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){2|O<2>,4|C<4>,5|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3){2|H<1>,4|C<4>}	112.1570	0.000	1	112.3890	0.035	4	112.3890	0.035	4	112.3890	0.035	4	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:4:	2:2:2:4:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]O[6,6]2C)	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3)	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]O[6,6]2C){4|H<1>,5|C<4>}	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){2|O<2>,4|C<4>,5|H<1>}	C[3x6](O[6,6]C[3x6])2(O[6,6]C[4x6])(CH3){2|H<1>,4|C<4>}	112.4663	0.127	3	112.3890	0.035	4	112.3890	0.035	4	112.3890	0.035	4	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:4:	3:2:2:1:	C[4x6]-4:C[3x6]-4:	C[3,3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[4x6]C[3,3x6]C[6,6]C[6])(C[3x6]N[6,6]O[6,6]H)	C[4x6](C[3,3x6]C[3,6,6]C[3x6]C[3])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H)	O[6,6](C[4x6]C[3,3x6]C[6,6]C[6])(C[3x6]N[6,6]O[6,6]H){1|C<3>,4|H<1>,5|C<4>}	C[4x6](C[3,3x6]C[3,6,6]C[3x6]C[3])(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){1|Br<1>,1|C<3>,1|N<3>,1|O<2>,2|C<4>,6|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.4817	0.073	3	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:4:	3:2:2:1:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	N[6,6]-3:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]N[6,6]O[6,6]H)	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H)	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]N[6,6]O[6,6]H){1|C<3>,4|H<1>,5|C<4>}	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[6,6]C[3x6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){1|C<3>,1|N<3>,1|O<2>,2|C<4>,6|H<1>}	C[3x6](N[6,6]C[3x6]C)(O[6,6]C[3x6])(O[6,6]C[4x6])(H){2|H<1>,4|C<4>}	112.3260	0.040	2	112.3260	0.002	2	112.3260	0.002	2	112.4817	0.073	3	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:4:	4:2:4:2:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	C[4x6]-4:O[6,6]-2:C[6]-4:O-2:	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]C[4x6]C[6]O)	C[4x6](C[3x6]O[6,6]C[6]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(O[6,6]C[4x6])(C[6]C[6]HH)(OC)	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]C[4x6]C[6]O){2|O<2>,5|C<4>,6|H<1>}	C[4x6](C[3x6]O[6,6]C[6]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){1|O<2>,3|C<4>,6|H<1>}	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(O[6,6]C[4x6])(C[6]C[6]HH)(OC){1|C<3>,4|C<4>,5|H<1>}	112.8180	0.000	1	112.8180	0.000	1	112.5673	0.210	9	112.5673	0.210	9	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:2:4:	4:2:4:2:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	C[4x6]-4:O[6,6]-2:C[6]-4:O-2:	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]C[4x6]C[6]O)	C[4x6](C[3x6]O[6,6]C[6]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(C[6]C[6]HH)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(O[6,6]C[4x6])(C[6]C[6]HH)(OH)	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]C[4x6]C[6]O){2|O<2>,5|C<4>,6|H<1>}	C[4x6](C[3x6]O[6,6]C[6]O)(C[6,6]C[6,6]HH)(O[6,6]C[3x6])(C[6]C[6]HH){1|O<2>,3|C<4>,6|H<1>}	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(O[6,6]C[4x6])(C[6]C[6]HH)(OH){1|C<3>,4|C<4>,5|H<1>}	112.5360	0.480	8	112.5360	0.230	8	112.5673	0.210	9	112.5673	0.210	9	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[3x6]	4:4:	4:4:4:2:	4:2:2:4:	C[4x6]-4:C[3x6]-4:	C[3x6]-4:C[6,6]-4:C[6]-4:O[6,6]-2:	C[6,6]-4:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]C[6,6]O[6,6]C)	C[4x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[3x6]HH)(C[6]C[6,6a]HH)(O[6,6]C[3x6])	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])(O[6,6]C[4x6])(CH3)	O[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[3x6]C[6,6]O[6,6]C){2|C<3>,2|C<4>,7|H<1>}	C[4x6](C[3x6]C[3x6]C[6]H)(C[6,6]C[3x6]HH)(C[6]C[6,6a]HH)(O[6,6]C[3x6]){1|O<1>,2|C<3>,3|C<4>,3|O<2>}	C[3x6](C[6,6]C[3x6]HH)(O[6,6]C[3x6])(O[6,6]C[4x6])(CH3){2|O<2>,4|C<4>}	112.8290	0.000	1	112.8290	0.000	1	112.8290	0.000	1	112.8290	0.000	1	112.4776	1.045	38	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[4x6]	4:4:	4:2:2:4:	4:4:2:2:	C[4x6]-4:C[4x6]-4:	C[3x6]-4:O[6,6]-2:O[6,6]-2:C[6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:O-2:	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[4x6]C[3x6]2O)	C[4x6](C[3x6]C[3x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(C[6]C[6]HH)	C[4x6](C[3x6]C[3x6]C[6]H)2(O[6,6]C[4x6])(OH)	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[4x6]C[3x6]2O){5|H<1>,6|C<4>}	C[4x6](C[3x6]C[3x6]C[6]H)(O[6,6]C[3x6])(O[6,6]C[4x6])(C[6]C[6]HH){1|S<2>,2|O<2>,3|C<4>,5|H<1>}	C[4x6](C[3x6]C[3x6]C[6]H)2(O[6,6]C[4x6])(OH){1|S<2>,2|O<2>,3|C<4>,5|H<1>}	113.8810	0.000	1	113.8810	0.000	1	113.8810	0.000	1	113.8810	0.000	1	113.9940	0.395	3	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[4x6]	4:4:	4:4:2:2:	4:2:2:4:	C[4x6]-4:C[4x6]-4:	C[5x6]-4:C[6,6]-4:O[6,6]-2:O-2:	C[3x6]-4:O[6,6]-2:O[6,6]-2:C[6]-4:	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[4x6]C[5x6]C[6,6]O)	C[4x6](C[5x6]C[4x6]C[6,6]C[6])(C[6,6]C[6]2H)(O[6,6]C[4x6])(OH)	C[4x6](C[3x6]C[6,6]C[6]H)(O[6,6]C[4x6])2(C[6]C[6]HH)	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[4x6]C[5x6]C[6,6]O){2|C<3>,4|H<1>,5|C<4>}	C[4x6](C[5x6]C[4x6]C[6,6]C[6])(C[6,6]C[6]2H)(O[6,6]C[4x6])(OH){1|O<2>,5|C<4>,7|H<1>}	C[4x6](C[3x6]C[6,6]C[6]H)(O[6,6]C[4x6])2(C[6]C[6]HH){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	113.4300	0.000	1	113.4300	0.000	1	113.4300	0.000	1	113.4300	0.000	1	113.9940	0.395	3	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[4x6]	4:4:	4:4:2:4:	4:2:2:4:	C[4x6]-4:C[4x6]-4:	C[5x6]-4:C[6,6]-4:O[6,6]-2:C[6]-4:	C[3x6]-4:O[6,6]-2:O[6,6]-2:C[6]-4:	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[4x6]C[5x6]C[6,6]C[6])	C[4x6](C[5x6]C[4x6]C[6,6]C[6])(C[6,6]C[6]2H)(O[6,6]C[4x6])(C[6]C[6]HH)	C[4x6](C[3x6]C[6,6]C[6]H)(O[6,6]C[4x6])2(C[6]C[6]HH)	O[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[4x6]C[5x6]C[6,6]C[6]){1|C<3>,6|H<1>,7|C<4>}	C[4x6](C[5x6]C[4x6]C[6,6]C[6])(C[6,6]C[6]2H)(O[6,6]C[4x6])(C[6]C[6]HH){10|H<1>,2|O<2>,5|C<4>}	C[4x6](C[3x6]C[6,6]C[6]H)(O[6,6]C[4x6])2(C[6]C[6]HH){1|C<3>,1|O<2>,4|C<4>,5|H<1>}	114.6710	0.000	1	114.6710	0.000	1	114.6710	0.000	1	114.6710	0.000	1	113.9940	0.395	3	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:1:	3:2:1:1:	C[4x6]-4:C[6,6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:H-1:	N[3x6]-3:O[6,6]-2:H-1:H-1:	O[6,6](C[4x6]C[3x6]2H)(C[6,6]N[3x6]HH)	C[4x6](C[3x6]C[6,6]C[6]H)2(O[6,6]C[6,6])(H)	C[6,6](N[3x6]C[6,6]2)(O[6,6]C[4x6])(H)2	O[6,6](C[4x6]C[3x6]2H)(C[6,6]N[3x6]HH){2|H<1>,4|C<4>}	C[4x6](C[3x6]C[6,6]C[6]H)2(O[6,6]C[6,6])(H){2|N<3>,4|C<3>,6|H<1>}	C[6,6](N[3x6]C[6,6]2)(O[6,6]C[4x6])(H)2{2|C<3>,2|C<4>,3|H<1>}	109.5520	0.000	1	109.5520	0.000	1	109.5520	0.000	1	109.5520	0.000	1	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:1:	3:4:2:1:	C[4x6]-4:C[6,6]-4:	C[3x6]-4:C[4x6]-4:O[6,6]-2:H-1:	C[6,6]-3:C[6]-4:O[6,6]-2:H-1:	O[6,6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]C[6]H)	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[4x6]C[3x6]2H)(O[6,6]C[6,6])(H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[3x6]HH)(O[6,6]C[4x6])(H)	O[6,6](C[4x6]C[3x6]C[4x6]H)(C[6,6]C[6,6]C[6]H){2|C<4>,3|H<1>,4|C<3>}	C[4x6](C[3x6]C[3x6]C[6,6]C)(C[4x6]C[3x6]2H)(O[6,6]C[6,6])(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[3x6]HH)(O[6,6]C[4x6])(H){1|O<1>,2|H<1>,2|O<2>,3|C<4>}	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:1:	4:2:4:1:	C[4x6]-4:C[6,6]-4:	C[4x6]-4:C[4x6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:C-4:H-1:	O[6,6](C[4x6]C[4x6]2H)(C[6,6]C[3x6]CH)	C[4x6](C[4x6]C[3x6]C[6]2)(C[4x6]C[6,6]2C[6])(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(O[6,6]C[4x6])(CH3)(H)	O[6,6](C[4x6]C[4x6]2H)(C[6,6]C[3x6]CH){1|H<1>,2|C<3>,4|C<4>}	C[4x6](C[4x6]C[3x6]C[6]2)(C[4x6]C[6,6]2C[6])(O[6,6]C[6,6])(H){1|O<1>,2|C<3>,3|O<2>,4|C<4>,6|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]H)(O[6,6]C[4x6])(CH3)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	113.8090	0.000	1	113.3760	0.375	2	113.3760	0.375	2	113.3760	0.375	2	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:1:	4:2:4:1:	C[4x6]-4:C[6,6]-4:	C[4x6]-4:C[4x6]-4:O[6,6]-2:H-1:	C[3x6]-4:O[6,6]-2:C-4:H-1:	O[6,6](C[4x6]C[4x6]2H)(C[6,6]C[3x6]CH)	C[4x6](C[4x6]C[3x6]C[6]2)(C[4x6]C[6,6]2C[6])(O[6,6]C[6,6])(H)	C[6,6](C[3x6]C[3x6]C[6,6]H)(O[6,6]C[4x6])(CH3)(H)	O[6,6](C[4x6]C[4x6]2H)(C[6,6]C[3x6]CH){1|H<1>,3|C<3>,3|C<4>}	C[4x6](C[4x6]C[3x6]C[6]2)(C[4x6]C[6,6]2C[6])(O[6,6]C[6,6])(H){1|O<1>,2|C<3>,3|O<2>,4|C<4>,5|H<1>}	C[6,6](C[3x6]C[3x6]C[6,6]H)(O[6,6]C[4x6])(CH3)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	112.9430	0.000	1	113.3760	0.375	2	113.3760	0.375	2	113.3760	0.375	2	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[4x6]-4:C[6,6]-4:	C[3x6]-4:C[3x6]-4:O[6,6]-2:O-2:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[4x6]C[3x6]2O)(C[6,6]C[3x6]HH)	C[4x6](C[3x6]C[3,6]C[6,6]H)(C[3x6]C[6,6]2C)(O[6,6]C[6,6])(OH)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[4x6])(H)2	O[6,6](C[4x6]C[3x6]2O)(C[6,6]C[3x6]HH){1|H<1>,6|C<4>}	C[4x6](C[3x6]C[3,6]C[6,6]H)(C[3x6]C[6,6]2C)(O[6,6]C[6,6])(OH){2|O<2>,4|C<4>,6|H<1>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[4x6])(H)2{2|H<1>,2|O<2>,3|C<4>}	112.6850	0.000	1	112.6850	0.000	1	112.6850	0.000	1	113.3100	0.396	3	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[4x6]-4:C[6,6]-4:	C[5,4x6]-4:C[6,6]-4:O[6,6]-2:O[6]-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[4x6]C[5,4x6]C[6,6]O[6])(C[6,6]C[4x6]HH)	C[4x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(O[6]C[6])	C[6,6](C[4x6]C[3x6]2C[6,6])(O[6,6]C[4x6])(H)2	O[6,6](C[4x6]C[5,4x6]C[6,6]O[6])(C[6,6]C[4x6]HH){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C[4x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(O[6]C[6]){1|C<3>,1|O<1>,1|O<2>,5|H<1>,6|C<4>}	C[6,6](C[4x6]C[3x6]2C[6,6])(O[6,6]C[4x6])(H)2{1|C<3>,2|H<1>,2|O<2>,4|C<4>}	113.9430	0.000	1	113.9430	0.000	1	113.6225	0.205	2	113.3100	0.396	3	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:2:	4:2:1:1:	C[4x6]-4:C[6,6]-4:	C[5,4x6]-4:C[6,6]-4:O[6,6]-2:O[6]-2:	C[4x6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[4x6]C[5,4x6]C[6,6]O[6])(C[6,6]C[4x6]HH)	C[4x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(O[6]C[6])	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[4x6])(H)2	O[6,6](C[4x6]C[5,4x6]C[6,6]O[6])(C[6,6]C[4x6]HH){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	C[4x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(O[6]C[6]){1|C<3>,1|O<1>,1|O<2>,5|H<1>,6|C<4>}	C[6,6](C[4x6]C[3x6]2C[6])(O[6,6]C[4x6])(H)2{1|C<3>,1|O<2>,3|H<1>,4|C<4>}	113.3020	0.000	1	113.3020	0.000	1	113.6225	0.205	2	113.3100	0.396	3	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[4x6]	C[6,6]	4:4:	4:4:2:4:	3:4:2:1:	C[4x6]-4:C[6,6]-4:	C[4x6]-4:C[3x6]-4:O[6,6]-2:C-4:	C[6,6a]-3:C[6]-4:O[6,6]-2:H-1:	O[6,6](C[4x6]C[3x6]C[4x6]C)(C[6,6]C[6,6a]C[6]H)	C[4x6](C[4x6]C[6,6,6a]C[3x6]O)(C[3x6]C[6,6a]C[3x6]O)(O[6,6]C[6,6])(CH3)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[3x6]HH)(O[6,6]C[4x6])(H)	O[6,6](C[4x6]C[3x6]C[4x6]C)(C[6,6]C[6,6a]C[6]H){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[4x6](C[4x6]C[6,6,6a]C[3x6]O)(C[3x6]C[6,6a]C[3x6]O)(O[6,6]C[6,6])(CH3){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[3x6]HH)(O[6,6]C[4x6])(H){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	113.6905	0.142	2	113.6905	0.020	2	113.6905	0.020	2	113.6905	0.020	2	112.7530	2.179	9	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[3x6]	4:4:	4:2:1:1:	2:2:2:4:	C[3x6]-4:C[6,6]-4:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]O[6,6]2C)(C[6,6]C[3x6]HH)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2	C[3x6](O[6,6]C[6,6])3(CCHN)	O[6,6](C[3x6]O[6,6]2C)(C[6,6]C[3x6]HH){3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2{1|C<4>,2|O<2>,4|H<1>}	C[3x6](O[6,6]C[6,6])3(CCHN){1|C<4>,6|H<1>}	111.6253	0.163	3	111.6253	0.027	3	111.7800	0.212	6	111.7800	0.212	6	111.7718	0.401	14	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[3x6]	4:4:	4:2:1:1:	2:2:2:4:	C[3x6]-4:C[6,6]-4:	C[3x6]-4:O[6,6]-2:H-1:H-1:	O[6,6]-2:O[6,6]-2:O[6,6]-2:C-4:	O[6,6](C[3x6]O[6,6]2C)(C[6,6]C[3x6]HH)	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2	C[3x6](O[6,6]C[6,6])3(CN[5]HH)	O[6,6](C[3x6]O[6,6]2C)(C[6,6]C[3x6]HH){3|C<4>}	C[6,6](C[3x6]C[6,6]2C)(O[6,6]C[3x6])(H)2{1|C<4>,2|O<2>,4|H<1>}	C[3x6](O[6,6]C[6,6])3(CN[5]HH){1|C<4>,6|H<1>}	111.9347	0.656	3	111.9347	0.431	3	111.7800	0.212	6	111.7800	0.212	6	111.7718	0.401	14	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[3x6]	4:4:	4:2:1:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[3x6]-4:O[6,6]-2:F-1:H-1:	C[3,6,6]-4:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3,6,6]O[6,6]H)(C[6,6]C[3x6]FH)	C[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(F)(H)	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(O[6,6]C[6,6])2(H)	O[6,6](C[3x6]C[3,6,6]O[6,6]H)(C[6,6]C[3x6]FH){1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(F)(H){1|C<4>,2|O<2>,4|H<1>}	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(O[6,6]C[6,6])2(H){1|C<4>,1|F<1>,4|H<1>}	112.2750	0.000	1	112.2750	0.000	1	112.2750	0.000	1	112.0265	0.124	2	111.7718	0.401	14	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[3x6]	4:4:	4:2:1:1:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[3x6]-4:O[6,6]-2:H-1:H-1:	C[3,6,6]-4:O[6,6]-2:O[6,6]-2:H-1:	O[6,6](C[3x6]C[3,6,6]O[6,6]H)(C[6,6]C[3x6]HH)	C[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(H)2	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(O[6,6]C[6,6])2(H)	O[6,6](C[3x6]C[3,6,6]O[6,6]H)(C[6,6]C[3x6]HH){1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[3x6]C[3,6,6]C[6,6]H)(O[6,6]C[3x6])(H)2{1|C<4>,1|F<1>,2|O<2>,3|H<1>}	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(O[6,6]C[6,6])2(H){1|C<4>,1|F<1>,4|H<1>}	111.7780	0.000	1	111.7780	0.000	1	111.7780	0.000	1	112.0265	0.124	2	111.7718	0.401	14	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[3x6]	4:4:	4:2:3:1:	4:4:2:4:	C[6,6]-4:C[3x6]-4:	C[3x6]-4:O[6,6]-2:N[6a]-3:H-1:	C[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	O[6,6](C[6,6]C[3x6]N[6a]H)(C[3x6]C[6,6]2C)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]HH)(O[6,6]C[6,6])(CHHO)	O[6,6](C[6,6]C[3x6]N[6a]H)(C[3x6]C[6,6]2C){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(N[6a]C[6a]2)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,3|H<1>}	C[3x6](C[6,6]C[6,6]HO)(C[6,6]O[6,6]HH)(O[6,6]C[6,6])(CHHO){1|C<4>,1|N<3>,3|H<1>}	111.6787	0.877	6	111.6787	0.770	6	111.6787	0.770	6	111.6787	0.770	6	111.7718	0.401	14	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:2:1:	2:4:2:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:S[6]-2:H-1:	O[6,6]-2:C[6]-4:S[6]-2:H-1:	O[6,6](C[6,6]C[6]S[6]H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H)	O[6,6](C[6,6]C[6]S[6]H)2{2|C<4>,4|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H){1|H<1>,1|S<2>,5|C<4>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(S[6]C[6])(H){1|H<1>,1|S<2>,5|C<4>}	112.5610	0.000	1	112.5610	0.000	1	112.5610	0.000	1	112.5610	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:1:	2:4:4:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6](C[6,6]C[6]2H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]BrH)(C[6]C[6]HH)(H)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	O[6,6](C[6,6]C[6]2H)2{1|Br<1>,1|O<2>,2|C<4>,6|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]BrH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){2|C<4>,5|H<1>}	111.5420	0.379	2	111.5420	0.144	2	110.6908	0.962	5	110.6908	0.962	5	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:1:	2:4:4:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6](C[6,6]C[6]2H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	O[6,6](C[6,6]C[6]2H)2{2|C<4>,2|O<2>,6|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){2|C<4>,2|O<2>,3|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){2|C<4>,2|O<2>,3|H<1>}	110.5835	0.144	2	110.5835	0.021	2	110.6908	0.962	5	110.6908	0.962	5	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:1:	2:4:4:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6](C[6,6]C[6]2H)2	C[6,6](O[6,6]C[6,6])(C[6]C[6]RuH)(C[6]C[6]HH)(H)	C[6,6](O[6,6]C[6,6])(C[6]C[6]RuH)(C[6]C[6]HH)(H)	O[6,6](C[6,6]C[6]2H)2{1|Ru<8>,2|C<4>,6|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]RuH)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]RuH)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	109.2030	0.000	1	109.2030	0.000	1	110.6908	0.962	5	110.6908	0.962	5	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:1:	2:4:4:3:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6]-2:C[6]-4:C[6]-4:N-3:	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2N)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HO)(NHH)	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2N){2|C<4>,2|F<1>,2|O<2>,4|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){1|H<1>,1|N<3>,1|O<2>,4|C<4>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HO)(NHH){1|O<2>,2|H<1>,4|C<4>}	112.8200	0.000	1	112.8200	0.000	1	112.8200	0.000	1	112.8200	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:2:	2:4:4:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:O-2:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O)	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HH)(OC)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O){1|O<2>,2|C<4>,2|F<1>,5|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HH)(OC){1|O<2>,2|C<4>,4|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){2|C<4>,2|O<2>,3|H<1>}	112.5500	0.000	1	112.5500	0.000	1	112.1905	0.167	8	112.1905	0.167	8	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:2:	2:4:4:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:O-2:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O)	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HH)(OH)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O){1|O<2>,2|C<4>,2|F<1>,5|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HH)(OH){1|O<2>,2|C<4>,4|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){2|C<4>,2|O<2>,3|H<1>}	112.1138	0.461	5	112.1755	0.193	6	112.1905	0.167	8	112.1905	0.167	8	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:2:	2:4:4:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:O-2:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O)	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HH)(OH)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O){1|O<2>,2|C<4>,2|F<1>,5|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]FF)(C[6]C[6]HH)(OH){1|O<2>,2|H<1>,4|C<4>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){1|H<1>,2|O<2>,4|C<4>}	112.4840	0.000	1	112.1755	0.193	6	112.1905	0.167	8	112.1905	0.167	8	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	2:4:4:2:	2:4:4:1:	C[6,6]-4:C[6,6]-4:	O[6,6]-2:C[6]-4:C[6]-4:O-2:	O[6,6]-2:C[6]-4:C[6]-4:H-1:	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(OH)	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H)	O[6,6](C[6,6]C[6]2H)(C[6,6]C[6]2O){2|C<4>,2|O<2>,6|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(OH){1|O<2>,2|C<4>,4|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6]HH)(C[6]C[6]HO)(H){2|C<4>,2|O<2>,3|H<1>}	111.9210	0.000	1	111.9210	0.000	1	112.1905	0.167	8	112.1905	0.167	8	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:2:2:1:	4:2:3:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:O[6,6]-2:O[6]-2:H-1:	C[6]-4:O[6,6]-2:C[6]-3:H-1:	O[6,6](C[6,6]C[6,6a]O[6]H)(C[6,6]C[6]2H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]N[6])(H)	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H)	O[6,6](C[6,6]C[6,6a]O[6]H)(C[6,6]C[6]2H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]N[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H){1|H<1>,1|O<2>,2|C<3>}	110.1320	0.000	1	109.2307	0.637	3	109.2307	0.637	3	109.2307	0.637	3	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:2:2:1:	4:2:3:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:O[6,6]-2:O[6]-2:H-1:	C[6]-4:O[6,6]-2:C[6]-3:H-1:	O[6,6](C[6,6]C[6,6a]O[6]H)(C[6,6]C[6]2H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]N[6])(H)	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H)	O[6,6](C[6,6]C[6,6a]O[6]H)(C[6,6]C[6]2H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]N[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H){1|H<1>,1|O<2>,2|C<3>}	108.6140	0.000	1	109.2307	0.637	3	109.2307	0.637	3	109.2307	0.637	3	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:2:2:1:	4:2:3:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:O[6,6]-2:O[6]-2:H-1:	C[6]-4:O[6,6]-2:C[6]-3:H-1:	O[6,6](C[6,6]C[6,6a]O[6]H)(C[6,6]C[6]2H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]N[6])(H)	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H)	O[6,6](C[6,6]C[6,6a]O[6]H)(C[6,6]C[6]2H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]N[6])(H){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H){1|H<1>,1|O<2>,2|C<3>}	108.9460	0.000	1	109.2307	0.637	3	109.2307	0.637	3	109.2307	0.637	3	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:2:3:1:	2:2:3:3:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:O[6,6]-2:N[6]-3:H-1:	O[6,6]-2:O[6]-2:C[6]-3:C-3:	O[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]C[6]O[6]C)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(N[6]C[6]N)(H)	C[6,6](O[6,6]C[6,6])(O[6]C[6,6a])(C[6]C[6]H)(COO)	O[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]C[6]O[6]C){1|H<1>,1|N<3>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(N[6]C[6]N)(H){1|H<1>,1|O<2>,5|C<3>}	C[6,6](O[6,6]C[6,6])(O[6]C[6,6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	107.3010	0.000	1	107.3010	0.000	1	107.3010	0.000	1	107.3010	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:2:3:2:	4:2:3:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:O[6,6]-2:C[6a]-3:O[6]-2:	C[6]-4:O[6,6]-2:C[6]-3:H-1:	O[6,6](C[6,6]C[6,6a]C[6a]O[6])(C[6,6]C[6]2H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(C[6a]C[6a]2)(O[6]N[6])	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H)	O[6,6](C[6,6]C[6,6a]C[6a]O[6])(C[6,6]C[6]2H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(C[6a]C[6a]2)(O[6]N[6]){1|C<4>,4|H<1>,5|C<3>}	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6]N[6]N)(H){1|O<2>,3|C<3>}	110.4340	0.018	2	110.4340	0.000	2	110.4340	0.000	2	110.4340	0.000	2	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:2:4:1:	2:3:4:1:	C[6,6]-4:C[6,6]-4:	N[5,6]-3:O[6,6]-2:C[6]-4:H-1:	O[6,6]-2:C[6]-3:C[6]-4:H-1:	O[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)	C[6,6](N[5,6]C[5,6]C[5])(O[6,6]C[6,6])(C[6]C[6]HH)(H)	C[6,6](O[6,6]C[6,6])(C[6]C[5,6]N)(C[6]C[6]HH)(H)	O[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[6,6](N[5,6]C[5,6]C[5])(O[6,6]C[6,6])(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[5,6]N)(C[6]C[6]HH)(H){1|C<4>,2|N<3>,3|H<1>}	111.0450	0.000	1	111.0450	0.000	1	111.0450	0.000	1	111.0450	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:3:2:1:	3:2:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-3:O[6,6]-2:H-1:	C[6,6a]-3:O[6,6]-2:O[6]-2:C-4:	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6a]O[6]C)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3)	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6a]O[6]C){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3){2|H<1>,5|C<3>}	111.9300	0.000	1	111.9300	0.000	1	111.9300	0.000	1	111.9300	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:3:2:1:	4:2:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6,6a]-3:O[6,6]-2:H-1:	C[6]-4:O[6,6]-2:O[6]-2:C-4:	O[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]C)	C[6,6](C[6,6a]C[6,6a]C[6a])2(O[6,6]C[6,6])(H)	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(O[6]C[6,6a])(CCHH)	O[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]C){2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])2(O[6,6]C[6,6])(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>,3|C<3>}	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(O[6]C[6,6a])(CCHH){1|H<1>,4|C<3>}	112.0630	0.000	1	112.0630	0.000	1	112.0630	0.000	1	112.0630	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:3:2:4:	3:2:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-3:O[6,6]-2:C-4:	C[6,6a]-3:O[6,6]-2:O[6]-2:H-1:	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CH3)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(H)	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CH3){1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(H){1|C<4>,1|H<1>,5|C<3>}	111.6865	0.247	2	111.6865	0.061	2	111.6865	0.061	2	111.6865	0.061	2	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:3:2:4:	3:2:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-3:O[6,6]-2:C-4:	C[6,6a]-3:O[6,6]-2:O[6]-2:C-4:	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]C)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CCHH)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3)	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]C){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CCHH){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3){1|C<4>,1|H<1>,5|C<3>}	113.5320	0.000	1	113.5320	0.000	1	113.5205	0.062	4	113.5205	0.062	4	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:3:2:4:	3:2:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-3:O[6,6]-2:C-4:	C[6,6a]-3:O[6,6]-2:O[6]-2:C-4:	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]C)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CH3)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3)	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]C){1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6,6]C[6,6])(CH3){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3){1|C<4>,1|H<1>,5|C<3>}	113.5167	0.305	3	113.5167	0.093	3	113.5205	0.062	4	113.5205	0.062	4	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:3:2:4:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6,6a]-3:O[6,6]-2:C-4:	C[6]-4:C[6]-4:O[6,6]-2:H-1:	O[6,6](C[6,6]C[6,6a]2C)(C[6,6]C[6]2H)	C[6,6](C[6,6a]C[6,6a]C[6a])2(O[6,6]C[6,6])(CF3)	C[6,6](C[6]C[6,6a]HH)2(O[6,6]C[6,6])(H)	O[6,6](C[6,6]C[6,6a]2C)(C[6,6]C[6]2H){4|C<3>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])2(O[6,6]C[6,6])(CF3){2|C<4>,3|H<1>,4|C<3>}	C[6,6](C[6]C[6,6a]HH)2(O[6,6]C[6,6])(H){1|C<4>,4|C<3>}	111.3750	0.000	1	111.3750	0.000	1	111.3750	0.000	1	111.3750	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:4:2:1:	3:2:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-4:O[6,6]-2:H-1:	C[6,6a]-3:O[6,6]-2:O[6]-2:H-1:	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6a]O[6]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(O[6,6]C[6,6])(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(H)	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6a]O[6]H){1|H<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(O[6,6]C[6,6])(H){1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(H){1|C<4>,2|H<1>,4|C<3>}	109.1020	0.000	1	109.1020	0.000	1	109.1020	0.000	1	109.1020	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:4:2:1:	3:2:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-4:O[6,6]-2:H-1:	C[6,6a]-3:O[6,6]-2:O[6]-2:C-4:	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6a]O[6]C)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(O[6,6]C[6,6])(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3)	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6a]O[6]C){2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(O[6,6]C[6,6])(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	111.2530	0.000	1	111.2530	0.000	1	111.2530	0.000	1	111.2530	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:4:2:1:	3:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-4:O[6,6]-2:H-1:	C[6,6a]-3:C[6]-4:O[6,6]-2:H-1:	O[6,6](C[6,6]C[6,6a]C[6]H)2	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6,6]C[6,6])(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6,6]C[6,6])(H)	O[6,6](C[6,6]C[6,6a]C[6]H)2{2|H<1>,6|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6,6]C[6,6])(H){1|C<4>,2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6,6]C[6,6])(H){1|C<4>,2|H<1>,4|C<3>}	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	3:4:2:4:	3:2:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:C[6]-4:O[6,6]-2:C-4:	C[6,6a]-3:O[6,6]-2:O[6]-2:C-4:	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]C)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(O[6,6]C[6,6])(CH3)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3)	O[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]C){2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(O[6,6]C[6,6])(CH3){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(O[6]C[6,6a])(CH3){1|H<1>,2|C<4>,4|C<3>}	112.8860	0.000	1	112.8860	0.000	1	112.8860	0.000	1	112.8860	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:1:1:	4:2:1:1:	C[6,6]-4:C[6,6]-4:	C[4,6,6]-4:O[6,6]-2:H-1:H-1:	C[4,6,6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[6,6]C[4,6,6]HH)2	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2	O[6,6](C[6,6]C[4,6,6]HH)2{1|C<3>,1|C<4>,2|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	115.0190	0.000	1	115.0190	0.000	1	115.0190	0.000	1	115.0190	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:3:3:	3:2:4:1:	C[6,6]-4:C[6,6]-4:	C[6]-4:O[6,6]-2:C[6a]-3:C[6]-3:	C[6,6a]-3:O[6,6]-2:C[6]-4:H-1:	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6a]C[6]2)	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6a]C[6a]2)(C[6]C[6]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(C[6]C[6]HH)(H)	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6a]C[6]2){5|C<3>,5|H<1>}	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,3|H<1>,5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(C[6]C[6]HH)(H){1|C<4>,1|H<1>,5|C<3>}	110.8150	0.000	1	110.8150	0.000	1	110.8150	0.000	1	110.8150	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:3:4:	4:2:3:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:O[6,6]-2:C[6]-3:C-4:	C[6,6]-4:O[6,6]-2:C[6]-3:H-1:	O[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6,6]C[6]O)(O[6,6]C[6,6])(C[6]C[6]H)(CH3)	C[6,6](C[6,6]C[6,6]O[6]H)(O[6,6]C[6,6])(C[6]C[6]O)(H)	O[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H){1|O<1>,2|H<1>,2|O<2>,3|C<3>}	C[6,6](C[6,6]C[6,6]C[6]O)(O[6,6]C[6,6])(C[6]C[6]H)(CH3){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6,6]O[6]H)(O[6,6]C[6,6])(C[6]C[6]O)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	112.3490	0.000	1	112.3490	0.000	1	112.6450	0.066	3	112.6450	0.066	3	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:3:4:	4:2:3:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:O[6,6]-2:C[6]-3:C-4:	C[6,6]-4:O[6,6]-2:C[6]-3:H-1:	O[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6,6]O[6]C)(O[6,6]C[6,6])(C[6]C[6]O)(CH3)	C[6,6](C[6,6]C[6,6]C[6]O)(O[6,6]C[6,6])(C[6]C[6]H)(H)	O[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H){1|C<4>,1|H<1>,1|O<1>,2|O<2>,3|C<3>}	C[6,6](C[6,6]C[6,6]O[6]C)(O[6,6]C[6,6])(C[6]C[6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6,6](C[6,6]C[6,6]C[6]O)(O[6,6]C[6,6])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	112.7930	0.006	2	112.7930	0.000	2	112.6450	0.066	3	112.6450	0.066	3	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:4:1:	2:3:4:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:O[6,6]-2:C[6]-4:H-1:	O[6,6]-2:C[6]-3:C[6]-4:H-1:	O[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)	C[6,6](C[6,6]C[6,6]C[6]H)(O[6,6]C[6,6])(C[6]C[6]HH)(H)	C[6,6](O[6,6]C[6,6])(C[6]C[6,6]N)(C[6]C[6]HH)(H)	O[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H){1|N<2>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(O[6,6]C[6,6])(C[6]C[6]HH)(H){1|C<3>,3|C<4>,6|H<1>}	C[6,6](O[6,6]C[6,6])(C[6]C[6,6]N)(C[6]C[6]HH)(H){3|C<4>,4|H<1>}	111.4090	0.000	1	111.4090	0.000	1	111.4090	0.000	1	111.4090	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:4:1:	4:2:1:1:	C[6,6]-4:C[6,6]-4:	C[4,6,6]-4:O[6,6]-2:C[6]-4:H-1:	C[4,6,6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[6,6]C[4,6,6]C[6]H)(C[6,6]C[4,6,6]HH)	C[6,6](C[4,6,6]C[4,6]2C)(O[6,6]C[6,6])(C[6]C[6]2H)(H)	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2	O[6,6](C[6,6]C[4,6,6]C[6]H)(C[6,6]C[4,6,6]HH){1|C<3>,2|H<1>,4|C<4>}	C[6,6](C[4,6,6]C[4,6]2C)(O[6,6]C[6,6])(C[6]C[6]2H)(H){1|C<3>,1|N<2>,3|C<4>,7|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>}	115.3160	0.000	1	115.3160	0.000	1	114.5910	1.051	2	114.5910	1.051	2	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:4:1:	4:2:1:1:	C[6,6]-4:C[6,6]-4:	C[4,6,6]-4:O[6,6]-2:C[6]-4:H-1:	C[4,6,6]-4:O[6,6]-2:H-1:H-1:	O[6,6](C[6,6]C[4,6,6]C[6]H)(C[6,6]C[4,6,6]HH)	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(C[6]S[6]2H)(H)	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2	O[6,6](C[6,6]C[4,6,6]C[6]H)(C[6,6]C[4,6,6]HH){1|C<3>,1|C<4>,2|S<2>,3|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(C[6]S[6]2H)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(O[6,6]C[6,6])(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	113.8660	0.000	1	113.8660	0.000	1	114.5910	1.051	2	114.5910	1.051	2	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:4:1:	4:2:4:2:	C[6,6]-4:C[6,6]-4:	C[5,6]-4:O[6,6]-2:C[6]-4:H-1:	C[6]-4:O[6,6]-2:C[6]-4:O-2:	O[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6]2O)	C[6,6](C[5,6]C[5,6]O[5]H)(O[6,6]C[6,6])(C[6]C[6]HH)(H)	C[6,6](C[6]C[5,6]FF)(O[6,6]C[6,6])(C[6]C[6]HO)(OH)	O[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6]2O){2|C<4>,2|F<1>,2|O<2>,4|H<1>}	C[6,6](C[5,6]C[5,6]O[5]H)(O[6,6]C[6,6])(C[6]C[6]HH)(H){1|H<1>,2|O<2>,5|C<4>}	C[6,6](C[6]C[5,6]FF)(O[6,6]C[6,6])(C[6]C[6]HO)(OH){1|O<2>,2|H<1>,4|C<4>}	112.3750	0.000	1	112.3750	0.000	1	112.3750	0.000	1	112.3750	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6,6]	C[6,6]	C[6,6]	4:4:	4:2:4:3:	3:2:4:1:	C[6,6]-4:C[6,6]-4:	C[6]-4:O[6,6]-2:C[3]-4:C[6]-3:	C[6,6a]-3:O[6,6]-2:C[6]-4:H-1:	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[3]C[6]2)	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[3]C[3]2H)(C[6]C[6]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(C[6]C[6]HH)(H)	O[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[3]C[6]2){2|C<4>,3|C<3>,6|H<1>}	C[6,6](C[6]C[6,6a]HH)(O[6,6]C[6,6])(C[3]C[3]2H)(C[6]C[6]H){1|C<4>,3|C<3>,5|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(C[6]C[6]HH)(H){1|H<1>,2|C<4>,4|C<3>}	110.7260	0.000	1	110.7260	0.000	1	110.7260	0.000	1	110.7260	0.000	1	111.7118	2.607	45	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6,6]	4:4:	3:4:4:2:	4:4:2:1:	C[3x6]-4:C[6,6]-4:	C[6,6]-3:C[6,6]-4:C[6]-4:O[6]-2:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[3x6]C[6,6]2C[6])(C[6,6]C[6,6]C[6]H)	C[3x6](C[6,6]C[6,6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6,6])	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(O[6]C[3x6])(H)	O[6](C[3x6]C[6,6]2C[6])(C[6,6]C[6,6]C[6]H){1|O<2>,2|C<3>,3|H<1>,7|C<4>}	C[3x6](C[6,6]C[6,6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6,6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(O[6]C[3x6])(H){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	112.9800	0.000	1	112.9800	0.000	1	112.9800	0.000	1	112.9800	0.000	1	112.6480	0.220	2	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6,6]	4:4:	4:2:3:2:	4:2:2:1:	C[3x6]-4:C[6,6]-4:	C[4x6]-4:O[6]-2:C[6]-3:O[6]-2:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[3x6]C[4x6]C[6]O[6])(C[6,6]C[6,6]O[6]H)	C[3x6](C[4x6]C[3x6]C[6,6]Cl)(O[6]C[6,6])(C[6]C[6]H)(O[6]C[6])	C[6,6](C[6,6]C[6,6]C[6]H)(O[6]C[3x6])(O[6]C[6])(H)	O[6](C[3x6]C[4x6]C[6]O[6])(C[6,6]C[6,6]O[6]H){1|Cl<1>,1|C<3>,2|H<1>,5|C<4>}	C[3x6](C[4x6]C[3x6]C[6,6]Cl)(O[6]C[6,6])(C[6]C[6]H)(O[6]C[6]){1|Cl<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(O[6]C[3x6])(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	112.3160	0.000	1	112.3160	0.000	1	112.3160	0.000	1	112.3160	0.000	1	112.6480	0.220	2	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	3:3:4:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[6,6a]-3:C[6,6a]-3:C[3x6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[6,6a]2C[3x6])(C[6]C[6]HH)	C[3x6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[3x6]C[6]O[6]2)(O[6]C[6])	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[6,6a]2C[3x6])(C[6]C[6]HH){2|H<1>,2|O<2>,5|C<3>}	C[3x6](C[6,6a]C[6,6a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[3x6]C[6]O[6]2)(O[6]C[6]){1|C<4>,1|O<2>,4|H<1>,6|C<3>}	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2{1|C<4>,2|C<3>}	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[5a,6]-3:C[3x6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[5a,6]C[3x6]O[6])(C[6]C[6]HH)	C[3x6](C[5a,6]C[5a,6]C[5a])(C[3x6]C[5a,6]O[6]2)(O[6]C[6])2	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[5a,6]C[3x6]O[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[3x6](C[5a,6]C[5a,6]C[5a])(C[3x6]C[5a,6]O[6]2)(O[6]C[6])2{1|S<2>,2|C<4>,3|C<3>,5|H<1>}	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2{1|C<3>,1|C<4>,1|O<2>}	113.3000	0.639	8	113.3000	0.408	8	113.3000	0.408	8	113.2238	0.336	20	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[6,6a]-3:C[3x6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[6,6a]C[3x6]O[6])(C[6]C[6]HH)	C[3x6](C[6,6a]C[6,6,6a]C[6a])(C[3x6]C[6,6a]O[6]2)(O[6]C[6])2	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[6,6a]C[3x6]O[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[3x6](C[6,6a]C[6,6,6a]C[6a])(C[3x6]C[6,6a]O[6]2)(O[6]C[6])2{2|C<4>,4|C<3>,5|H<1>}	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2{1|C<3>,1|C<4>,1|O<2>}	113.2141	0.666	8	113.2141	0.444	8	113.1731	0.314	12	113.2238	0.336	20	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[6,6a]-3:C[3x6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[6,6a]C[3x6]O[6])(C[6]C[6]HH)	C[3x6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[6,6a]O[6]2)(O[6]C[6])2	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[6,6a]C[3x6]O[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[3x6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[6,6a]O[6]2)(O[6]C[6])2{2|C<4>,4|C<3>,5|H<1>}	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2{1|C<3>,1|C<4>,1|O<2>}	113.0910	0.321	4	113.0910	0.103	4	113.1731	0.314	12	113.2238	0.336	20	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	3:4:4:2:	3:2:1:1:	C[3x6]-4:C[6]-4:	N[6,6]-3:C[6,6]-4:C[6]-4:O[6]-2:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[3x6]C[6,6]N[6,6]C[6])(C[6]C[6,6a]HH)	C[3x6](N[6,6]C[6,6a]C[6,6])(C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[3x6])(H)2	O[6](C[3x6]C[6,6]N[6,6]C[6])(C[6]C[6,6a]HH){3|C<3>,3|C<4>,3|H<1>}	C[3x6](N[6,6]C[6,6a]C[6,6])(C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6]){2|C<4>,4|C<3>,7|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[3x6])(H)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	114.3740	0.051	2	114.3740	0.003	2	114.3740	0.003	2	114.3740	0.003	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	3:4:4:2:	4:2:4:1:	C[3x6]-4:C[6]-4:	C[6,6]-3:C[6,6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[3x6]C[6,6]2C[6])(C[6]C[6]CH)	C[3x6](C[6,6]C[6,6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6,6]CC)(O[6]C[3x6])(CCHH)(H)	O[6](C[3x6]C[6,6]2C[6])(C[6]C[6]CH){2|H<1>,3|C<3>,5|C<4>}	C[3x6](C[6,6]C[6,6]C)(C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6]){1|C<3>,1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]CC)(O[6]C[3x6])(CCHH)(H){1|C<3>,1|O<2>,3|C<4>}	113.8210	0.000	1	113.8210	0.000	1	113.8210	0.000	1	113.8210	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:2:3:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:O[6]-2:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[3x6]C[6]O[6])(C[6]C[6]HH)	C[3x6](C[3x6]C[6,6a]2O[6])(O[6]C[6,6a])(C[6]C[6]H)(O[6]C[6])	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[3x6]C[6]O[6])(C[6]C[6]HH){1|O<2>,3|H<1>,4|C<3>}	C[3x6](C[3x6]C[6,6a]2O[6])(O[6]C[6,6a])(C[6]C[6]H)(O[6]C[6]){1|C<4>,3|H<1>,5|C<3>}	C[6](C[6]O[6]HH)(O[6]C[3x6])(H)2{1|C<3>,1|C<4>,1|O<2>}	111.8850	0.000	1	111.8850	0.000	1	111.8850	0.000	1	114.0265	9.172	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:2:3:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[4x6]-4:O[6]-2:C[6]-3:O[6]-2:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[4x6]C[6]O[6])(C[6]C[6,6]HH)	C[3x6](C[4x6]C[3x6]C[6,6]Cl)(O[6]C[6,6])(C[6]C[6]H)(O[6]C[6])	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[3x6])(H)2	O[6](C[3x6]C[4x6]C[6]O[6])(C[6]C[6,6]HH){1|Cl<1>,2|C<3>,2|H<1>,3|C<4>}	C[3x6](C[4x6]C[3x6]C[6,6]Cl)(O[6]C[6,6])(C[6]C[6]H)(O[6]C[6]){1|Cl<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[3x6])(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	116.1680	0.000	1	116.1680	0.000	1	116.1680	0.000	1	114.0265	9.172	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:2:4:2:	4:3:2:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:O[6]-2:C[6]-4:O[6]-2:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[3x6]C[3x6]C[6]O[6])(C[6]C[6a]C[6]H)	C[3x6](C[3x6]C[6,6]C[6]O)(O[6]C[6,6a])(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[3x6])(H)	O[6](C[3x6]C[3x6]C[6]O[6])(C[6]C[6a]C[6]H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	C[3x6](C[3x6]C[6,6]C[6]O)(O[6]C[6,6a])(C[6]C[6]HH)(O[6]C[6]){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[3x6])(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	115.1395	0.077	2	115.1395	0.006	2	115.1395	0.006	2	115.1395	0.006	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:3:2:2:	3:4:2:1:	C[3x6]-4:C[6]-4:	C[6,6]-4:C[6,6]-3:O[6]-2:O[6]-2:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[3x6]C[6,6]2O[6])(C[6]C[6a]C[6]H)	C[3x6](C[6,6]C[6]2C)(C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[3x6])(H)	O[6](C[3x6]C[6,6]2O[6])(C[6]C[6a]C[6]H){2|C<4>,2|H<1>,6|C<3>}	C[3x6](C[6,6]C[6]2C)(C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6]){1|O<2>,2|C<4>,2|O<1>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[3x6])(H){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	113.6340	1.653	2	113.6340	2.733	2	113.6340	2.733	2	113.6340	2.733	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:3:2:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[5x6]-4:C[6,6]-3:O[6]-2:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[5x6]C[6,6]O)(C[6]C[6]HH)	C[3x6](C[5x6]C[3x6]C[6,6]2)(C[6,6]C[3x6]C)(O[6]C[6])(OC)	C[6](C[6]C[6,6]HH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[5x6]C[6,6]O)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	C[3x6](C[5x6]C[3x6]C[6,6]2)(C[6,6]C[3x6]C)(O[6]C[6])(OC){2|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[3x6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	111.4360	0.000	1	111.4360	0.000	1	111.4360	0.000	1	111.4360	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:3:4:2:	3:2:1:1:	C[3x6]-4:C[6]-4:	C[6,6]-4:C[6,6]-3:C[6]-4:O[6]-2:	C[5a,6]-3:O[6]-2:H-1:H-1:	O[6](C[3x6]C[6,6]2C[6])(C[6]C[5a,6]HH)	C[3x6](C[6,6]N[5a,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(O[6]C[6])	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[3x6])(H)2	O[6](C[3x6]C[6,6]2C[6])(C[6]C[5a,6]HH){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	C[3x6](C[6,6]N[5a,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(O[6]C[6]){1|C<4>,3|C<3>,9|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[3x6])(H)2{2|C<3>,2|C<4>,2|N<3>}	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:2:1:	2:2:4:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[4x6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[3x6]C[3x6]C[4x6]H)(C[6]O[6]CH)	C[3x6](C[3x6]C[6,6]O[6,6]H)(C[4x6]C[3x6]O[6,6]H)(O[6]C[6])(H)	C[6](O[6]C[3x6])2(CH3)(H)	O[6](C[3x6]C[3x6]C[4x6]H)(C[6]O[6]CH){2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[6,6]O[6,6]H)(C[4x6]C[3x6]O[6,6]H)(O[6]C[6])(H){2|O<2>,3|C<4>,3|H<1>}	C[6](O[6]C[3x6])2(CH3)(H){2|H<1>,3|C<4>}	114.6825	0.284	2	114.6825	0.080	2	114.6825	0.080	2	114.6825	0.080	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:2:1:	2:2:4:2:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[4x6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:O-2:	O[6](C[3x6]C[3x6]C[4x6]H)(C[6]O[6]CO)	C[3x6](C[3x6]C[6,6]O[6,6]H)(C[4x6]C[3x6]O[6,6]H)(O[6]C[6])(H)	C[6](O[6]C[3x6])2(CH3)(OC)	O[6](C[3x6]C[3x6]C[4x6]H)(C[6]O[6]CO){2|C<4>,2|H<1>,2|O<2>}	C[3x6](C[3x6]C[6,6]O[6,6]H)(C[4x6]C[3x6]O[6,6]H)(O[6]C[6])(H){2|H<1>,3|C<4>,3|O<2>}	C[6](O[6]C[3x6])2(CH3)(OC){2|H<1>,3|C<4>}	117.6415	0.723	2	117.6415	0.523	2	117.6415	0.523	2	117.6415	0.523	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[6,6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[3x6]C[3x6]C[6,6]H)(C[6]O[6]CC)	C[3x6](C[3x6]C[4,6,6]C[6]C)(C[6,6]C[4,6,6]HH)(O[6]C[6])(H)	C[6](O[6]C[3x6])(O[6]C[6])(CH3)2	O[6](C[3x6]C[3x6]C[6,6]H)(C[6]O[6]CC){2|H<1>,4|C<4>}	C[3x6](C[3x6]C[4,6,6]C[6]C)(C[6,6]C[4,6,6]HH)(O[6]C[6])(H){1|O<2>,3|H<1>,5|C<4>}	C[6](O[6]C[3x6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	116.6450	0.209	2	116.6450	0.044	2	116.6450	0.044	2	116.6450	0.044	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[4x6]-4:C[6,6]-4:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[4x6]C[6,6]H)(C[6]C[6,6]HH)	C[3x6](C[4x6]C[4x6]C[6,6]Br)(C[6,6]C[3x6]HH)(O[6]C[6])(H)	C[6](C[6,6]C[4x6]C[6]H)(O[6]C[3x6])(H)2	O[6](C[3x6]C[4x6]C[6,6]H)(C[6]C[6,6]HH){1|Br<1>,1|C<3>,3|C<4>,3|H<1>}	C[3x6](C[4x6]C[4x6]C[6,6]Br)(C[6,6]C[3x6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[6,6]C[4x6]C[6]H)(O[6]C[3x6])(H)2{1|C<3>,3|C<4>,4|H<1>}	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[3x6]-4:C[6]-4:	C[6,6]-4:C[3x6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[3x6]C[3x6]C[6,6]H)(C[6]C[6]HO)	C[3x6](C[6,6]C[6,6]C[6]H)(C[3x6]C[6]3)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[3x6])(OH)(H)	O[6](C[3x6]C[3x6]C[6,6]H)(C[6]C[6]HO){3|H<1>,5|C<4>}	C[3x6](C[6,6]C[6,6]C[6]H)(C[3x6]C[6]3)(O[6]C[6])(H){10|H<1>,1|N<3>,1|O<2>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[3x6])(OH)(H){2|C<4>,3|H<1>}	112.9775	0.508	2	112.9775	0.258	2	112.9775	0.258	2	112.9775	0.258	2	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[3x6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[3x6]2O[6])(C[6]C[6]HH)	C[3x6](C[3x6]C[6,6]2H)2(O[6]C[6])(O[6]O[6])	C[6](C[6]O[6]CC)(O[6]C[3x6])(H)2	O[6](C[3x6]C[3x6]2O[6])(C[6]C[6]HH){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C[3x6](C[3x6]C[6,6]2H)2(O[6]C[6])(O[6]O[6]){10|H<1>,3|C<4>}	C[6](C[6]O[6]CC)(O[6]C[3x6])(H)2{1|O<2>,2|C<4>}	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:3:2:	2:2:4:4:	C[3x6]-4:C[6]-4:	C[6,6]-4:C[3x6]-4:C[6]-3:O[6]-2:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]O[6]CC)	C[3x6](C[6,6]C[6]O[6]C)(C[3x6]C[6,6]2C)(C[6]C[6]O)(O[6]C[6])	C[6](O[6]C[3x6])(O[6]C[6,6])(CH3)2	O[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]O[6]CC){1|C<3>,1|O<1>,1|O<2>,5|C<4>}	C[3x6](C[6,6]C[6]O[6]C)(C[3x6]C[6,6]2C)(C[6]C[6]O)(O[6]C[6]){1|C<3>,2|O<2>,4|H<1>,5|C<4>}	C[6](O[6]C[3x6])(O[6]C[6,6])(CH3)2{1|C<3>,1|H<1>,3|C<4>}	117.5030	0.000	1	117.5030	0.000	1	117.5030	0.000	1	117.5030	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:3:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[6]-4:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[3x6]C[6]2)(C[6]C[6]HH)	C[3x6](C[3x6]C[6,6]C[6]C)(C[6]C[6]HO)(C[6]C[6]H)(O[6]C[6])	C[6](C[6]C[6,6]CH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[3x6]C[6]2)(C[6]C[6]HH){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[3x6](C[3x6]C[6,6]C[6]C)(C[6]C[6]HO)(C[6]C[6]H)(O[6]C[6]){1|C<3>,3|C<4>,7|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[3x6])(H)2{1|H<1>,2|C<3>,2|C<4>}	115.7260	0.000	1	115.7260	0.000	1	115.7260	0.000	1	115.7260	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:3:2:	4:2:2:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[6]-4:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[3x6]C[3x6]C[6]2)(C[6]C[6]HO)	C[3x6](C[3x6]C[6,6]C[6]C)(C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])	C[6](C[6]C[6,6]CH)(O[6]C[3x6])(OH)(H)	O[6](C[3x6]C[3x6]C[6]2)(C[6]C[6]HO){1|C<3>,4|H<1>,5|C<4>}	C[3x6](C[3x6]C[6,6]C[6]C)(C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6]){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[3x6])(OH)(H){1|H<1>,2|C<3>,2|C<4>}	116.9980	0.000	1	116.9980	0.000	1	116.9980	0.000	1	116.9980	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:3:2:	4:2:4:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[6,6]-4:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]CH)	C[3x6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(C[6]C[6]C)(O[6]C[6])	C[6](C[6]C[6]CH)(O[6]C[3x6])(CH3)(H)	O[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]CH){2|H<1>,3|C<3>,5|C<4>}	C[3x6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(C[6]C[6]C)(O[6]C[6]){1|O<2>,2|O<1>,3|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[3x6])(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	118.5700	0.000	1	118.5700	0.000	1	118.5700	0.000	1	118.5700	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:4:2:	4:2:1:1:	C[3x6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH)	C[3x6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6,6]HH)(O[6]C[3x6])(H)2	O[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH){1|C<3>,3|C<4>,7|H<1>}	C[3x6](C[6,6]C[6,6a]C[6]H)(C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6]){2|C<3>,3|C<4>,6|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[3x6])(H)2{1|C<3>,4|C<4>}	115.2200	0.000	1	115.2200	0.000	1	115.2200	0.000	1	115.2200	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[3x6]	C[6]	4:4:	4:4:4:2:	4:2:4:1:	C[3x6]-4:C[6]-4:	C[3x6]-4:C[6,6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]CH)	C[3x6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(C[6]C[6]CH)(O[6]C[6])	C[6](C[6]C[6]CH)(O[6]C[3x6])(CH3)(H)	O[6](C[3x6]C[3x6]C[6,6]C[6])(C[6]C[6]CH){2|C<3>,3|H<1>,6|C<4>}	C[3x6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(C[6]C[6]CH)(O[6]C[6]){2|O<1>,2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[3x6])(CH3)(H){1|H<1>,1|O<2>,3|C<4>}	120.4690	0.000	1	120.4690	0.000	1	120.4690	0.000	1	120.4690	0.000	1	114.2986	3.718	48	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[4x6]	C[6]	4:4:	4:3:3:2:	2:2:4:4:	C[4x6]-4:C[6]-4:	C[6,6]-4:C[3x6]-3:C[6,6]-3:O[6]-2:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[4x6]C[3x6]C[6,6]2)(C[6]O[6]CC)	C[4x6](C[6,6]C[5,6,6]HH)(C[3x6]C[6,6]C[6])(C[6,6]C[5,6,6]O)(O[6]C[6])	C[6](O[6]C[4x6])(O[6]C[6])(CH3)2	O[6](C[4x6]C[3x6]C[6,6]2)(C[6]O[6]CC){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[4x6](C[6,6]C[5,6,6]HH)(C[3x6]C[6,6]C[6])(C[6,6]C[5,6,6]O)(O[6]C[6]){1|O<1>,2|H<1>,2|O<2>,5|C<4>}	C[6](O[6]C[4x6])(O[6]C[6])(CH3)2{1|C<4>,1|O<1>,2|C<3>}	116.1800	0.000	1	116.1800	0.000	1	116.1800	0.000	1	116.1800	0.000	1	117.6387	1.758	3	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[4x6]	C[6]	4:4:	4:4:2:2:	2:2:4:4:	C[4x6]-4:C[6]-4:	C[5,4x6]-4:C[6,6]-4:O[6,6]-2:O[6]-2:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[4x6]C[5,4x6]C[6,6]O[6,6])(C[6]O[6]CC)	C[4x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(O[6]C[6])	C[6](O[6]C[5,6,6])(O[6]C[4x6])(CH3)2	O[6](C[4x6]C[5,4x6]C[6,6]O[6,6])(C[6]O[6]CC){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[4x6](C[5,4x6]C[5,6,6]C[3x6]C[5])(C[6,6]C[3x6]HO)(O[6,6]C[6,6])(O[6]C[6]){1|C<3>,1|O<1>,1|O<2>,5|H<1>,6|C<4>}	C[6](O[6]C[5,6,6])(O[6]C[4x6])(CH3)2{1|H<1>,1|O<2>,3|C<4>}	118.3680	0.570	2	118.3680	0.325	2	118.3680	0.325	2	118.3680	0.325	2	117.6387	1.758	3	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	3:2:2:4:	3:2:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6]-3:O[6]-2:O[6]-2:C-4:	C[6,6]-3:O[6]-2:O[6]-2:C-4:	O[6](C[6,6]C[6,6]O[6]C)2	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6,6])(CF3)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6,6])(CF3)	O[6](C[6,6]C[6,6]O[6]C)2{5|C<3>}	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6,6])(CF3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6,6])(CF3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	123.0185	2.278	2	123.0185	5.187	2	123.0185	5.187	2	123.0185	5.187	2	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	3:2:3:2:	4:4:4:2:	C[6,6]-4:C[6,6]-4:	C[6,6a]-3:O[6]-2:C[6]-3:O[6]-2:	C[6,6]-4:C[6]-4:C[6]-4:O[6]-2:	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6,6]C[6,6]C[6]2)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(C[6]O[6]O)(O[6]C[6])	C[6,6](C[6,6]C[6]2O[6])(C[6]C[6]HH)2(O[6]C[6,6])	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6,6]C[6,6]C[6]2){1|O<1>,1|O<2>,3|C<3>,4|C<4>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(C[6]O[6]O)(O[6]C[6]){1|H<1>,1|N<2>,2|C<3>,4|C<4>}	C[6,6](C[6,6]C[6]2O[6])(C[6]C[6]HH)2(O[6]C[6,6]){1|O<2>,2|C<3>,3|C<4>,8|H<1>}	117.1050	0.000	1	117.1050	0.000	1	117.1050	0.000	1	117.1050	0.000	1	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:2:2:1:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]O[6]H)	C[6,6](C[6,6]C[5,6]O[6]O)(O[6]C[6,6])(O[6]C[6])(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]O[6]H){2|O<2>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[5,6]O[6]O)(O[6]C[6,6])(O[6]C[6])(H){1|N<2>,1|S<2>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6,6])(H){1|O<2>,3|C<4>,4|H<1>}	110.6980	0.000	1	110.6980	0.000	1	110.6980	0.000	1	110.6980	0.000	1	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:2:3:1:	4:4:2:2:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:O[6]-2:C[6]-3:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O[6])	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6])(C[6]C[6]H)(H)	C[6,6](C[6]C[6]HH)2(O[6]C[6,6])(O[6]C[6])	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O[6]){2|C<3>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6])(C[6]C[6]H)(H){1|O<2>,3|H<1>,5|C<4>}	C[6,6](C[6]C[6]HH)2(O[6]C[6,6])(O[6]C[6]){2|H<1>,3|C<3>,4|C<4>}	118.0425	0.104	2	118.0425	0.011	2	118.0425	0.011	2	118.0425	0.011	2	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:3:2:1:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]N[6]H)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]C)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6,6]N[6]H){1|C<4>,1|N<3>,2|C<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]C)(O[6]C[6,6])(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6,6])(H){1|C<4>,1|N<3>,1|O<2>,1|P<4>,2|H<1>}	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:1:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)2	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6]HH)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)2{2|O<2>,4|H<1>,5|C<4>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6]HH)(O[6]C[6,6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H){1|O<2>,3|C<4>,4|H<1>}	107.5770	0.000	1	107.5770	0.000	1	113.0468	12.053	5	113.0468	12.053	5	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:1:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)2{2|O<2>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H){3|C<4>,5|H<1>}	111.5720	0.000	1	111.5720	0.000	1	113.0468	12.053	5	113.0468	12.053	5	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:1:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)2{1|C<3>,1|C<4>,3|O<2>,6|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6,6])(H){1|O<2>,2|H<1>,3|C<4>}	115.3617	0.145	3	115.3617	0.021	3	113.0468	12.053	5	113.0468	12.053	5	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:1:	4:4:2:2:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:C[6,6]-4:O[6]-2:O-2:	O[6](C[6,6]C[5,6]C[6,6]O)(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6,6])(H)	C[6,6](C[5,6]C[6]N[5]S[5])(C[6,6]O[6]2H)(O[6]C[6,6])(OH)	O[6](C[6,6]C[5,6]C[6,6]O)(C[6,6]C[6,6]C[6]H){1|N<2>,1|S<2>,2|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6,6])(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[6,6](C[5,6]C[6]N[5]S[5])(C[6,6]O[6]2H)(O[6]C[6,6])(OH){1|C<3>,3|H<1>,4|C<4>}	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:1:	4:4:2:3:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:N[6]-3:	O[6](C[6,6]C[6,6]C[6]N[6])(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6]N[6]O[6])(C[6]C[6]HH)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(N[6]C[6]2)	O[6](C[6,6]C[6,6]C[6]N[6])(C[6,6]C[6,6]C[6]H){1|N<3>,1|O<2>,5|H<1>,6|C<4>}	C[6,6](C[6,6]C[6]N[6]O[6])(C[6]C[6]HH)(O[6]C[6,6])(H){1|N<3>,4|H<1>,5|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(N[6]C[6]2){5|C<4>,9|H<1>}	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	114.6410	0.000	1	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:1:	4:4:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	O[6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6,6])(CH3)	O[6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H){1|Cl<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(O[6]C[6,6])(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6,6])(CH3){5|C<4>,5|H<1>}	115.2640	0.544	2	115.2640	0.296	2	115.2640	0.296	2	115.2640	0.296	2	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:1:	4:4:4:2:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:C[6]-4:O[6]-2:	O[6](C[6,6]C[6,6]C[6]2)(C[6,6]C[6,6]C[6]H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(O[6]C[6,6])	O[6](C[6,6]C[6,6]C[6]2)(C[6,6]C[6,6]C[6]H){1|C<3>,5|C<4>,8|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6,6])(H){1|C<3>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(O[6]C[6,6]){1|C<3>,4|C<4>,7|H<1>}	116.1380	0.000	1	116.1380	0.000	1	116.1380	0.000	1	116.1380	0.000	1	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:2:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O[6])	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6])	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O[6]){1|C<3>,5|C<4>,6|H<1>}	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6]){2|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H){1|O<2>,4|C<4>,5|H<1>}	114.5510	1.029	4	114.7764	1.049	5	114.7764	1.049	5	114.7764	1.049	5	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:2:	4:4:2:1:	C[6,6]-4:C[6,6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O[6])	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6])	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O[6]){2|C<3>,4|C<4>,6|H<1>}	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6]){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H){1|O<2>,4|C<4>,5|H<1>}	115.6780	0.000	1	114.7764	1.049	5	114.7764	1.049	5	114.7764	1.049	5	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:3:	3:4:2:2:	C[6,6]-4:C[6,6]-4:	C[6]-4:C[6]-4:O[6]-2:C[6]-3:	C[6,6]-3:C[6]-4:O[6]-2:O-2:	O[6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]3)	C[6,6](C[6]C[6]CO)(C[6]C[6]HH)(O[6]C[6,6])(C[6]C[6]O)	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[6]HH)(O[6]C[6,6])(OH)	O[6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]3){1|C<3>,1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[6,6](C[6]C[6]CO)(C[6]C[6]HH)(O[6]C[6,6])(C[6]C[6]O){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[5,6]C[6])(C[6]C[6]HH)(O[6]C[6,6])(OH){1|C<3>,4|C<4>,4|H<1>}	124.2760	0.000	1	124.2760	0.000	1	124.2760	0.000	1	124.2760	0.000	1	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:4:	4:4:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	O[6](C[6,6]C[6,6]C[6]C)2	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6,6])(CH3)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6,6])(CH3)	O[6](C[6,6]C[6,6]C[6]C)2{5|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6,6])(CH3){2|O<2>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6,6])(CH3){4|H<1>,6|C<4>}	121.1640	0.000	1	121.1640	0.000	1	119.4235	6.059	2	119.4235	6.059	2	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:2:4:	4:4:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	O[6](C[6,6]C[6,6]C[6]C)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6,6])(CH3)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(CH3)	O[6](C[6,6]C[6,6]C[6]C)2{2|O<2>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6,6])(CH3){1|O<2>,2|H<1>,5|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6,6])(CH3){4|C<4>,4|H<1>}	117.6830	0.000	1	117.6830	0.000	1	119.4235	6.059	2	119.4235	6.059	2	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6,6]	4:4:	4:4:4:2:	4:4:2:4:	C[6,6]-4:C[6,6]-4:	C[6,6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	O[6](C[6,6]C[6,6]C[6]2)(C[6,6]C[6,6]C[6]C)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6,6])	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6,6])(CH3)	O[6](C[6,6]C[6,6]C[6]2)(C[6,6]C[6,6]C[6]C){6|H<1>,8|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6,6]){6|C<4>,7|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6,6])(CH3){4|H<1>,6|C<4>}	126.9060	0.683	2	126.9060	0.467	2	126.9060	0.467	2	126.9060	0.467	2	116.6902	23.428	27	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	2:4:2:4:	4:2:4:1:	C[6,6]-4:C[6]-4:	O[6,6]-2:C[6]-4:O[6]-2:C-4:	C[5,6]-4:O[6]-2:C-4:Cl-1:	O[6](C[6,6]O[6,6]C[6]C)(C[6]C[5,6]ClC)	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3)	C[6](C[5,6]C[5,6,6]O[5]C)(O[6]C[6,6])(CH3)(Cl)	O[6](C[6,6]O[6,6]C[6]C)(C[6]C[5,6]ClC){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3){1|Cl<1>,2|O<2>,4|C<4>}	C[6](C[5,6]C[5,6,6]O[5]C)(O[6]C[6,6])(CH3)(Cl){2|O<2>,4|C<4>}	117.2410	0.000	1	117.2410	0.000	1	117.2410	0.000	1	116.0600	1.005	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	2:4:2:4:	4:2:4:1:	C[6,6]-4:C[6]-4:	O[6,6]-2:C[6]-4:O[6]-2:C-4:	C[5,6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]O[6,6]C[6]C)(C[6]C[5,6]CH)	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3)	C[6](C[5,6]C[5,6,6]O[5]C)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]O[6,6]C[6]C)(C[6]C[5,6]CH){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3){1|H<1>,2|O<2>,4|C<4>}	C[6](C[5,6]C[5,6,6]O[5]C)(O[6]C[6,6])(CH3)(H){2|O<2>,4|C<4>}	115.6663	0.760	3	115.6663	0.577	3	115.6663	0.577	3	116.0600	1.005	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	2:4:2:4:	4:2:4:2:	C[6,6]-4:C[6]-4:	O[6,6]-2:C[6]-4:O[6]-2:C-4:	C[5,6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]O[6,6]C[6]C)(C[6]C[5,6]CO)	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3)	C[6](C[5,6]C[5,6,6]O[5]C)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]O[6,6]C[6]C)(C[6]C[5,6]CO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6](O[6,6]C[5,6,6])(C[6]C[5,6]CH)(O[6]C[6])(CH3){3|O<2>,4|C<4>}	C[6](C[5,6]C[5,6,6]O[5]C)(O[6]C[6,6])(CH3)(OC){2|O<2>,4|C<4>}	116.9450	0.000	1	116.9450	0.000	1	116.9450	0.000	1	116.9450	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	2:4:4:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	O[6]-2:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](O[6]C[6,6a])(C[6]C[6]CH)(C[6]C[6]CO)(O[6]C[6])	C[6](C[6]C[6]CH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C[6,6](O[6]C[6,6a])(C[6]C[6]CH)(C[6]C[6]CO)(O[6]C[6]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(CH3)(H){1|H<1>,2|C<4>,2|O<2>}	117.3520	0.000	1	117.3520	0.000	1	116.1803	1.289	3	116.1803	1.289	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	2:4:4:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	O[6]-2:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](O[6]C[6,6a])(C[6]C[6]CH)2(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){2|C<3>,3|C<4>,4|H<1>}	C[6,6](O[6]C[6,6a])(C[6]C[6]CH)2(O[6]C[6]){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H){1|O<1>,1|O<2>,2|C<4>}	115.5945	0.721	2	115.5945	0.519	2	116.1803	1.289	3	116.1803	1.289	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:2:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	114.3920	0.000	1	114.3920	0.000	1	114.3920	0.000	1	114.3920	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:1:	2:3:4:2:	C[6,6]-4:C[6]-4:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:C-2:	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CC)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]C)(CF3)(CC)	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CC){1|H<1>,4|C<3>}	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	C[6](O[6]C[6,6])(C[6]C[6]C)(CF3)(CC){1|H<1>,1|N<3>,2|C<3>}	113.0300	0.000	1	113.0300	0.000	1	113.0300	0.000	1	111.5650	1.969	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:1:	2:3:4:2:	C[6,6]-4:C[6]-4:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:O-2:	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]Br)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CF3)(OH)	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CO){1|Br<1>,1|H<1>,3|C<3>}	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]Br)(O[6]C[6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6](O[6]C[6,6])(C[6]C[6]H)(CF3)(OH){1|H<1>,1|N<3>,2|C<3>}	110.2330	0.000	1	110.2330	0.000	1	110.8325	0.719	2	111.5650	1.969	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:1:	2:3:4:2:	C[6,6]-4:C[6]-4:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:O-2:	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CF3)(OH)	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<3>}	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]H)(O[6]C[6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6](O[6]C[6,6])(C[6]C[6]H)(CF3)(OH){1|H<1>,1|N<3>,2|C<3>}	111.4320	0.000	1	111.4320	0.000	1	110.8325	0.719	2	111.5650	1.969	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:1:	2:3:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-3:N[6]-3:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:C-4:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6a]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]S)(CH3)2	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CC){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6a]H)(O[6]C[6])(H){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	C[6](O[6]C[6,6])(C[6]C[6]S)(CH3)2{1|C<3>,1|H<1>,1|N<3>,1|S<2>}	116.8820	2.133	2	116.8820	4.548	2	116.8820	4.548	2	116.8820	4.548	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:1:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:N[6,6]-3:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH){5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(O[6]C[6])(H){3|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{1|N<3>,2|H<1>,3|C<3>}	111.2710	0.000	1	111.2710	0.000	1	111.2710	0.000	1	111.2710	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:N[6,6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(O[6]C[6])(H){1|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|N<3>,3|H<1>}	110.9490	0.000	1	110.9490	0.000	1	110.9490	0.000	1	110.9490	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:1:	4:3:2:1:	C[6,6]-4:C[6]-4:	N[5,6,6]-3:C[6,6a]-3:O[6]-2:H-1:	C[5,6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6,6]N[5,6,6]C[6,6a]H)(C[6]C[5,6]C[6a]H)	C[6,6](N[5,6,6]C[5,6,6]N[5])(C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6a]C[6a]2)(O[6]C[6,6])(H)	O[6](C[6,6]N[5,6,6]C[6,6a]H)(C[6]C[5,6]C[6a]H){1|N<3>,2|C<4>,5|C<3>}	C[6,6](N[5,6,6]C[5,6,6]N[5])(C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H){1|S<4>,2|C<4>,3|H<1>,4|C<3>}	C[6](C[5,6]C[5,6,6]C[5]C)(C[6a]C[6a]2)(O[6]C[6,6])(H){2|N<3>,4|C<3>,6|H<1>}	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:2:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6a]-3:O[6]-2:O[6]-2:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6,6a]HH)	C[6,6](C[6,6]C[6,6a]C[6])(C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6,6a]HH){6|C<3>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6]){5|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{1|H<1>,1|O<2>,4|C<3>}	112.0360	0.088	2	112.0360	0.008	2	112.0360	0.008	2	112.0360	0.008	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:2:	3:2:3:2:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6]-3:O[6]-2:O[6]-2:	C[6,6a]-3:O[6]-2:C-3:O-2:	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[6,6a]CO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6]C[6])2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CC[6a]O)(OH)	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[6,6a]CO){1|C<4>,1|O<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6]C[6])2{1|H<1>,2|O<2>,7|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CC[6a]O)(OH){1|H<1>,1|O<2>,4|C<3>}	114.2490	0.000	2	114.2490	0.000	2	114.2490	0.000	2	114.2490	0.000	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:2:	3:3:2:2:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6]-3:O[6]-2:O[6]-2:	C[6]-3:C[6a]-3:O[6]-2:O-2:	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[6a]C[6]O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6]C[6])2	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(O[6]C[6,6])(OH)	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[6a]C[6]O){1|C<4>,2|O<1>,5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(O[6]C[6])2{1|H<1>,2|O<2>,7|C<3>}	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(O[6]C[6,6])(OH){1|H<1>,1|O<2>,6|C<3>}	119.5960	0.000	2	119.5960	0.000	2	119.5960	0.000	2	119.5960	0.000	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:3:2:4:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[5a,6]-3:N[6,6]-3:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(H)	O[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6]2)(O[6]C[6])(CH3){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	112.5680	0.000	1	112.5680	0.000	1	112.5680	0.000	1	112.5680	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6,6a]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6,6a]C[6]H)(C[6]O[6]HH)	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6,6a]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6,6a]C[6]H)(C[6]O[6]HH){2|H<1>,3|C<3>}	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6,6a]HH)(O[6]C[6])(H){1|O<2>,2|H<1>,4|C<3>}	C[6](O[6]C[6,6a])(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,2|C<3>}	110.7960	0.000	1	110.7960	0.000	1	110.7960	0.000	1	110.7960	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CO)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])2(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CO){1|O<1>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6](O[6]C[6,6])2(CH3)(OC){1|C<3>,2|C<4>,2|H<1>}	113.2705	0.474	2	113.2705	0.225	2	113.2705	0.225	2	113.2705	0.225	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])2(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|O<1>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](O[6]C[6,6])2(CH3)2{1|C<3>,2|C<4>,2|H<1>}	115.4445	0.283	4	115.4445	0.080	4	115.6433	0.128	7	115.5851	0.137	8	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])2(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HO)(O[6]C[6])(H){1|N<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](O[6]C[6,6])2(CH3)2{1|C<3>,2|C<4>,2|H<1>}	116.0760	0.000	1	116.0760	0.000	1	115.6433	0.128	7	115.5851	0.137	8	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]2)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]HO)(O[6]C[6])(H){2|O<2>,3|C<4>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,3|H<1>}	115.8245	0.340	2	115.8245	0.116	2	115.6433	0.128	7	115.5851	0.137	8	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]O[6]CC)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(O[6]C[6])(H){2|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,3|H<1>}	115.1780	0.000	1	115.1780	0.000	1	115.1780	0.000	1	115.5851	0.137	8	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(H)2	O[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6]2H)(O[6]C[6])(H){1|C<4>,1|N<3>,1|S<4>,3|H<1>,4|C<3>}	C[6](O[6]C[6,6])(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>}	111.6830	0.000	1	111.6830	0.000	1	111.6830	0.000	1	111.6830	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	2:3:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]O)(CCCO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]O)(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	114.3675	0.742	2	114.3675	0.550	2	114.3675	0.550	2	114.3675	0.550	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]HH)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[5,6]HH)(O[6]C[6])(H){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{1|C<4>,2|H<1>,3|C<3>}	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5a,6]-3:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6a]O[6]H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6,6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	107.0050	0.000	1	107.0050	0.000	1	107.0050	0.000	1	111.5746	4.625	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])2(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])2(H){2|C<4>,3|C<3>,4|H<1>}	112.3362	0.823	6	112.3362	0.678	6	112.3362	0.678	6	111.5746	4.625	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){3|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6,6])(H){2|C<4>,3|C<3>,3|H<1>}	111.2930	0.000	1	111.2930	0.000	1	111.2930	0.000	1	110.1972	1.208	5	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]C[6]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]C[6]H){2|C<4>,2|H<1>,5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6,6])(H){1|C<4>,3|C<3>,5|H<1>}	111.2460	0.000	1	111.2460	0.000	1	111.2460	0.000	1	110.1972	1.208	5	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6,6]-4:C[6]-4:	N[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6,6](N[6,6]C[6]N[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6,6])(H)	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6a]C[6]H){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	C[6,6](N[6,6]C[6]N[6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<2>,1|C<3>,3|C<4>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	109.4823	0.706	3	109.4823	0.498	3	109.4823	0.498	3	110.1972	1.208	5	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6]-3:C[6,6]-4:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)	C[6,6](C[5,6]C[5,6,6]N[5])(C[6,6]C[3x6]HH)(O[6]C[6])(H)	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH){1|N<2>,3|C<4>,3|H<1>}	C[6,6](C[5,6]C[5,6,6]N[5])(C[6,6]C[3x6]HH)(O[6]C[6])(H){2|C<4>,3|C<3>,3|H<1>}	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6,6])(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	114.0805	0.165	2	114.0805	0.027	2	114.0805	0.027	2	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6,6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[6]CH)(O[6]C[6])(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,2|C<3>}	109.0390	0.523	2	109.0390	0.274	2	109.0390	0.274	2	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]O[6])(C[6]C[5,6]CH)(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6,6]O[6])(C[6]C[5,6]CH)(O[6]C[6])(H){3|H<1>,4|C<4>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|H<1>}	110.9460	0.000	1	110.9460	0.000	1	110.9460	0.000	1	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,5,6,6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,5,6,6]C[5]C)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,5,6,6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[5,6]C[5,5,6,6]C[5]C)(O[6]C[6,6])(H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	112.0190	0.000	1	112.4755	0.417	2	112.1157	0.597	3	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,5,6,6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,5,6,6]C[5]C)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH){2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,5,6,6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[5,6]C[5,5,6,6]C[5]C)(O[6]C[6,6])(H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	112.9320	0.000	1	112.4755	0.417	2	112.1157	0.597	3	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,5,6,6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,5,6,6]C[5]N)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,5,6,6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[5,6]C[5,5,6,6]C[5]N)(O[6]C[6,6])(H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	111.3960	0.000	1	111.3960	0.000	1	112.1157	0.597	3	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5a,6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5a,6]C[6]H)(O[6]C[6])(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,3|H<1>}	112.1930	0.000	1	112.1930	0.000	1	112.2458	2.265	20	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	112.6863	0.306	3	112.6863	0.093	3	112.2458	2.265	20	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,3|H<1>}	113.2677	0.709	9	112.8415	1.306	11	112.2458	2.265	20	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H){1|Cl<1>,1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,3|H<1>}	110.9240	0.215	2	112.8415	1.306	11	112.2458	2.265	20	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(O[6]C[6])(H)	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	107.4600	0.000	1	107.4600	0.000	1	112.2458	2.265	20	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6]C[6]2H)(O[6]C[6])(H){1|C<4>,1|N<3>,4|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,3|H<1>}	111.4868	0.181	4	111.4868	0.033	4	112.2458	2.265	20	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	N[6,6]-3:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[5,6]HH)	C[6,6](N[6,6]C[5,6,6]O)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6,6]C[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[5,6]HH){1|O<2>,3|C<4>,3|H<1>}	C[6,6](N[6,6]C[5,6,6]O)(C[6]C[6]HH)(O[6]C[6])(H){3|C<4>,4|H<1>}	C[6](C[5,6]C[5,6,6]C[5]H)(O[6]C[6,6])(H)2{1|N<3>,3|H<1>,4|C<4>}	115.2680	0.000	1	115.2680	0.000	1	115.2680	0.000	1	112.1971	2.952	29	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[5,6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6]C[6]HO)	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6,6]C[5,6]2H)(O[6]C[6])(H)	C[6](C[6]C[5,6]CH)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6]C[6]HO){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6,6]C[5,6]2H)(O[6]C[6])(H){2|H<1>,2|O<2>,3|C<3>,4|C<4>}	C[6](C[6]C[5,6]CH)(O[6]C[6,6])(OC)(H){1|C<3>,2|C<4>,2|H<1>}	113.1850	0.262	2	113.1850	0.068	2	113.1850	0.068	2	113.1585	0.248	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(OH)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HO){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(OH)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	113.1320	0.820	2	113.1320	0.673	2	113.1320	0.673	2	113.1585	0.248	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	112.3420	0.000	1	112.1555	0.070	2	112.1555	0.070	2	112.1555	0.070	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	111.9690	0.000	1	112.1555	0.070	2	112.1555	0.070	2	112.1555	0.070	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6,6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[5,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6,6a]C[6,6a]2)(C[6]C[5,6]HH)(O[6]C[6])(H){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	110.7210	0.000	1	110.7210	0.000	1	110.7210	0.000	1	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H){4|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	113.4730	0.361	2	113.4730	0.130	2	113.4730	0.130	2	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[3x6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[3x6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[6,6]2H)(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6a]C[3x6]H)(C[6]C[6]CH){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[3x6]C[6,6]2H)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CH3)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	115.1860	0.000	1	114.0355	2.647	2	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CH3)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	112.8850	0.000	1	114.0355	2.647	2	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(O[6]C[6])(H){1|O<2>,2|C<3>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	112.1915	0.377	2	112.1915	0.142	2	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]N[6]H)(O[6]C[6])(H){1|O<2>,1|S<4>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	114.2650	0.000	1	114.2650	0.000	1	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	112.0240	0.000	1	112.4384	3.342	7	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	114.3020	1.007	2	112.4384	3.342	7	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	114.2210	0.000	1	112.4384	3.342	7	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	110.7400	0.212	3	112.4384	3.342	7	112.8157	2.699	12	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	N[5a,6]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]CH)	C[6,6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>}	C[6,6](N[5a,6]C[5a,6]N[5a])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	109.7870	0.000	1	109.7870	0.000	1	109.7870	0.000	1	112.5774	2.709	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[5,6]-3:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CO)	C[6,6](C[5,6]C[5,6]N[5])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CO){1|H<1>,1|N<2>,2|O<2>,3|C<4>}	C[6,6](C[5,6]C[5,6]N[5])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){2|H<1>,3|O<2>,4|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	113.0400	0.000	1	113.0400	0.000	1	113.0400	0.000	1	113.0400	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:1:	4:3:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]C[6a]H)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]C[6a]H){3|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6])(H){3|C<3>,3|C<4>,5|H<1>}	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:O[6]-2:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|N<3>,2|C<4>,2|H<1>,2|O<1>}	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2{1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2{1|C<3>,1|O<2>,2|C<4>}	111.9330	0.000	1	111.7968	0.912	4	111.7968	0.912	4	111.7968	0.912	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:O[6]-2:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|N<3>,2|C<4>,2|H<1>,2|O<1>}	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2{1|C<4>,1|O<2>,2|C<3>}	111.7513	1.164	3	111.7968	0.912	4	111.7968	0.912	4	111.7968	0.912	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	2:3:4:4:	C[6,6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:O[6]-2:	O[6]-2:C[6]-3:C-4:C-4:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CC)	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2	C[6](O[6]C[6,6])(C[6]N[6]O)(CH3)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CC){1|N<3>,2|C<4>,2|H<1>,2|O<1>}	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[6](O[6]C[6,6])(C[6]N[6]O)(CH3)2{1|C<4>,1|O<2>,2|C<3>}	117.3760	0.563	2	117.3760	0.317	2	117.3760	0.317	2	117.3760	0.317	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6]C[6])2	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[6]HH){1|H<1>,3|C<3>,4|C<4>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(O[6]C[6])2{1|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	114.1610	0.692	2	114.1610	0.478	2	114.1610	0.478	2	113.9716	0.476	10	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:O[6]-2:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH)	C[6,6](C[6]C[5,6]O)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6])	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6]C[5,6]O)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6]){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	114.1025	1.470	2	114.1025	2.161	2	113.9243	0.531	8	113.9716	0.476	10	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:O[6]-2:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH)	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2{1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	113.6710	0.000	1	113.8648	0.294	6	113.9243	0.531	8	113.9716	0.476	10	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:O[6]-2:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH)	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	113.7613	0.437	3	113.8648	0.294	6	113.9243	0.531	8	113.9716	0.476	10	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:O[6]-2:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH)	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[5,6]HH){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6]C[5,6]O)(C[6]N[6]HH)(O[6]C[6])2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	114.1170	0.945	2	113.8648	0.294	6	113.9243	0.531	8	113.9716	0.476	10	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:2:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6,6]-4:O[6]-2:O-2:	C[6,6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6,6]CC)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Cl)(O[6]C[6])(OH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6,6]CC){1|Cl<1>,1|H<1>,2|C<4>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Cl)(O[6]C[6])(OH){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6,6])(CH3)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	119.4600	0.000	1	119.4600	0.000	1	119.4600	0.000	1	119.4600	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:4:	3:2:1:1:	C[6,6]-4:C[6]-4:	N[6,6]-3:C[6]-4:O[6]-2:C-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]N[6,6]C[6]C)(C[6]C[6,6a]HH)	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]N[6,6]C[6]C)(C[6]C[6,6a]HH){1|C<4>,2|H<1>,3|C<3>}	C[6,6](N[6,6]C[6,6a]C[6])(C[6]C[6]HH)(O[6]C[6])(CH3){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	114.0860	0.000	1	114.0860	0.000	1	114.0860	0.000	1	114.0860	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:2:4:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5a,6]-3:C[3x6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5a,6]C[3x6]C)(C[6]C[6]HH)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[3x6]C[3x6]C[6]H)(O[6]C[6])(CH3)	C[6](C[6]C[3x6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5a,6]C[3x6]C)(C[6]C[6]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(C[3x6]C[3x6]C[6]H)(O[6]C[6])(CH3){2|C<3>,3|C<4>,6|H<1>}	C[6](C[6]C[3x6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,3|C<4>}	112.9715	0.483	2	112.9715	0.233	2	112.9715	0.233	2	112.9715	0.233	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:3:2:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:C[6]-3:O[6]-2:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6]2)(C[6]C[6,6a]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(C[6]N[6]O)(O[6]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6]2)(C[6]C[6,6a]HH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(C[6]N[6]O)(O[6]C[6]){3|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,4|C<3>}	115.8870	0.000	1	115.8870	0.000	1	115.8870	0.000	1	115.8870	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:3:2:	3:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-3:C[6]-4:C[6a]-3:O[6]-2:	C[6,6a]-3:O[6]-2:N-3:H-1:	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6,6a]HN)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(NCC)(H)	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6,6a]HN){1|H<1>,7|C<3>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6]){1|N<3>,4|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(NCC)(H){1|C<4>,1|H<1>,4|C<3>}	115.7650	0.000	1	115.7650	0.000	1	115.7650	0.000	1	115.7650	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	3:4:3:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6a]C[6]2)(C[6]C[6]HH)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[6]N[6]O)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6a]C[6]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[6]N[6]O)(O[6]C[6]){1|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,2|C<3>,2|H<1>}	118.4950	0.000	1	118.4950	0.000	1	118.4950	0.000	1	118.4950	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC){1|C<3>,1|O<2>,2|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	112.9410	0.000	1	113.3673	0.133	17	113.3673	0.133	17	113.3673	0.133	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC){1|C<3>,1|O<2>,2|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){1|N<3>,1|O<1>,1|O<2>,2|H<1>,5|C<4>}	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	113.6673	0.603	3	113.3673	0.133	17	113.3673	0.133	17	113.3673	0.133	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC){1|C<3>,1|O<2>,2|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){1|O<1>,1|O<2>,2|H<1>,6|C<4>}	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	113.5323	0.295	4	113.3673	0.133	17	113.3673	0.133	17	113.3673	0.133	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC){1|O<2>,3|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){1|N<2>,1|O<2>,3|H<1>,6|C<4>}	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	113.1930	0.000	1	113.3673	0.133	17	113.3673	0.133	17	113.3673	0.133	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	O[6](C[6,6]C[3x6]O[6]H)(C[6]O[6]CC){1|O<2>,3|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){2|O<2>,3|H<1>,6|C<4>}	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	113.2474	0.249	8	113.3673	0.133	17	113.3673	0.133	17	113.3673	0.133	17	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(O[6]C[6])2(H)	C[6](O[6]C[6,6])(C[6]C[6]N)(H)2	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|H<1>,1|N<2>,3|C<4>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6])2(H){1|C<3>,2|C<4>,7|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]N)(H)2{1|C<4>,1|O<2>,3|H<1>}	113.5160	0.000	1	113.5160	0.000	1	113.5160	0.000	1	113.5160	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[5,6,6]C[5,6]C[5]C[6])(O[6]C[6,6a])(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6,6]O[6]H)(C[6]C[6]HH){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[5,6,6]C[5,6]C[5]C[6])(O[6]C[6,6a])(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|O<2>,3|H<1>}	113.7110	0.000	1	113.7110	0.000	1	113.7110	0.000	1	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]HH)(N[6]C[6,6a])(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6,6](C[6,6]C[6,6]HH)(N[6]C[6,6a])(O[6]C[6])(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	112.4360	0.000	1	112.4360	0.000	1	109.7693	5.521	3	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6])(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6])(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(H)2{1|C<4>,1|N<2>,1|O<2>,2|H<1>}	108.4360	0.612	2	108.4360	0.375	2	109.7693	5.521	3	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[5,6]C[6]H)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[5,6]C[6]H)(O[6]C[6])2(H){1|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|O<2>,3|H<1>}	113.6500	0.000	1	113.6500	0.000	1	111.9087	7.934	8	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]C[6]H)(O[6]C[3x6])(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(O[6]C[3x6])(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|O<2>,3|H<1>}	115.8520	0.000	1	115.8520	0.000	1	111.9087	7.934	8	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2C)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]2C)(O[6]C[6])2(H){1|O<1>,3|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|O<2>,3|H<1>}	113.8400	0.000	1	113.8400	0.000	1	111.9087	7.934	8	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6])(O[6]C[6])(H){1|C<3>,2|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|O<2>,3|H<1>}	114.2660	0.000	1	114.2660	0.000	1	111.9087	7.934	8	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6])2(H){1|C<3>,2|C<4>,7|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.5120	0.000	1	110.5120	0.000	1	111.9087	7.934	8	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(O[6]C[6])2(H)	C[6](C[6]O[6]CH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(O[6]C[6])2(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]O[6]CH)(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,1|O<2>}	109.0500	0.775	3	109.0500	0.601	3	111.9087	7.934	8	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:S[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,1|S<2>,3|H<1>}	C[6,6](C[6,6]O[6]S[6]H)(S[6]C[5,6])(O[6]C[6])(H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,1|S<2>}	110.8787	2.544	4	110.8787	6.473	4	110.8787	6.473	4	111.3628	6.830	16	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HN)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(NN)(H)	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HN){1|H<1>,1|O<2>,4|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){1|N<2>,1|O<2>,3|H<1>,6|C<4>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(NN)(H){1|O<2>,2|C<4>,2|H<1>}	115.3250	0.000	1	115.3250	0.000	1	115.3250	0.000	1	115.0416	0.712	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HO)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HO){1|H<1>,1|O<2>,4|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){2|O<2>,3|H<1>,6|C<4>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	114.8632	0.970	5	114.8632	0.942	5	115.0061	0.800	8	115.0416	0.712	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HO)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(OC[6])(H)	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HO){1|H<1>,1|O<2>,4|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){2|O<2>,3|H<1>,6|C<4>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	114.8260	0.717	2	114.8260	0.514	2	115.0061	0.800	8	115.0416	0.712	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HO)	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(OH)(H)	O[6](C[6,6]C[3x6]O[6]H)(C[6]C[6]HO){1|H<1>,1|O<2>,4|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(O[6]C[6])2(H){2|O<2>,3|H<1>,6|C<4>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	116.0810	0.000	1	116.0810	0.000	1	115.0061	0.800	8	115.0416	0.712	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:3:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:O-2:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CO){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(O[6]C[6])(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	112.6820	0.000	1	112.6820	0.000	1	112.6820	0.000	1	112.6820	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[5,6]O[6]O)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[5,6]O[6]O)(O[6]C[6,6])(O[6]C[6])(H){1|N<2>,1|S<2>,2|H<1>,4|C<4>}	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(CH3)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,1|S<2>}	115.2250	0.000	1	115.2250	0.000	1	113.5974	5.709	10	113.4222	5.476	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(O[6]C[6])(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	115.0227	1.107	3	115.0227	1.225	3	113.5974	5.709	10	113.4222	5.476	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]2H)(O[6]C[6])2(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6])2(H){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	114.7490	0.000	1	114.7490	0.000	1	113.5974	5.709	10	113.4222	5.476	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(O[6]C[6])2(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(O[6]C[6])2(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	110.3483	1.325	3	110.3483	1.757	3	113.5974	5.709	10	113.4222	5.476	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]O)(O[6]C[6,6a])(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|H<1>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]O)(O[6]C[6,6a])(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	114.9435	0.230	2	114.9435	0.053	2	113.5974	5.709	10	113.4222	5.476	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:S[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]CH){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(O[6]C[6])(S[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	111.6700	0.000	1	111.6700	0.000	1	111.6700	0.000	1	113.4222	5.476	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:1:	4:3:2:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:O-2:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6]O)	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(O[6]C[6])(H)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6,6])(OC)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6]O){1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(O[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6,6])(OC){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	112.3555	0.141	2	112.3555	0.020	2	112.3555	0.020	2	112.3555	0.020	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]O)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]O)(O[6]C[6,6a])(O[6]C[6])(OSi)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]O)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]O)(O[6]C[6,6a])(O[6]C[6])(OSi){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,2|H<1>,2|O<2>}	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:3:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]2F)(O[6]C[6,6a])(O[6]C[6])(CCH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HO){1|C<4>,1|F<1>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2F)(O[6]C[6,6a])(O[6]C[6])(CCH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	115.6770	0.000	1	115.6770	0.000	1	115.6770	0.000	1	115.6770	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:4:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH){1|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(O[6]C[6])(CH3){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	115.5750	0.000	1	115.5750	0.000	1	113.9520	2.335	3	113.9520	2.335	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:2:4:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CBrHH)	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CBrHH){2|C<4>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>}	113.1405	0.848	2	113.1405	0.719	2	113.9520	2.335	3	113.9520	2.335	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:3:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](C[6]C[6]CH)(O[6]C[5,6])(C[6]C[6]H)(O[6]C[6])	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCCH)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6]C[6]CH)(O[6]C[5,6])(C[6]C[6]H)(O[6]C[6]){1|O<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	116.6315	1.808	2	116.6315	3.269	2	116.6315	3.269	2	116.6315	3.269	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6]C[6]O[6])(C[6]C[6]HH)	C[6,6](C[5,6]C[5,6,6]C[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6]HO)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6]C[6]O[6])(C[6]C[6]HH){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[5,6]C[5,6,6]C[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(O[6]C[6]){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(H)2{1|H<1>,2|C<4>,2|O<2>}	115.6780	0.000	1	115.6780	0.000	1	115.6780	0.000	1	115.6780	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:2:4:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](C[6]C[5,6]HH)(O[6]C[6,6a])(C[6]C[6]CH)(O[6]C[6])	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6]C[5,6]HH)(O[6]C[6,6a])(C[6]C[6]CH)(O[6]C[6]){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(CH3)(H){2|O<2>,3|C<4>}	115.0495	0.050	6	115.0495	0.002	6	115.0495	0.002	6	115.0495	0.002	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[3x6]-4:N[6]-3:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[3x6]N[6]H)(C[6]O[6]CC)	C[6,6](C[3x6]C[6,6]C[6]O[6])(N[6]C[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3)	O[6](C[6,6]C[3x6]N[6]H)(C[6]O[6]CC){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(N[6]C[6]H)(O[6]C[6])(H){1|O<1>,1|O<2>,2|H<1>,6|C<4>}	C[6](O[6]C[6,6])(O[6]O[6])(CCHH)(CH3){1|C<4>,1|H<1>,1|N<3>}	113.4951	0.423	16	113.4951	0.179	16	113.4951	0.179	16	113.9547	1.046	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6,6a]-3:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6,6a]C[5,6]H)(C[6]O[6]CC)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H)	C[6](O[6]C[6,6a])(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[6,6,6a]C[5,6]H)(C[6]O[6]CC){1|H<1>,2|C<3>,2|C<4>}	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H){1|H<1>,2|C<3>,2|O<2>,6|C<4>}	C[6](O[6]C[6,6a])(O[6]C[6,6])(CH3)2{1|C<4>,1|H<1>,2|C<3>}	112.5070	0.000	1	112.5070	0.000	1	112.5070	0.000	1	113.9547	1.046	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-3:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]O[6]CC)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]O[6]CC){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2)(O[6]C[6])(H){2|O<2>,4|C<4>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,3|H<1>}	115.4356	0.695	5	115.4356	0.484	5	115.4356	0.484	5	113.9547	1.046	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6]-4:C[6,6]-3:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6]C[5a]C[6]H)(C[6,6]C[6,6]O)(O[6]C[6])(H)	C[6](O[6]C[6,6])2(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[6,6](C[6]C[5a]C[6]H)(C[6,6]C[6,6]O)(O[6]C[6])(H){1|C<3>,1|N<3>,2|H<1>,2|O<2>,3|C<4>}	C[6](O[6]C[6,6])2(CH3)2{1|C<3>,2|C<4>,2|H<1>}	115.3520	0.000	1	115.3520	0.000	1	115.3520	0.000	1	113.9547	1.046	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	2:3:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	O[6]-2:C[6]-3:C-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CN)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H){1|C<2>,2|C<3>,3|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]H)(CN)(H){1|C<3>,1|C<4>,2|H<1>}	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	2:3:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	O[6]-2:C[6]-3:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H){3|C<3>,3|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	112.8490	0.000	1	112.8490	0.000	1	112.8490	0.000	1	112.8490	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	2:3:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H){1|C<4>,2|C<3>,3|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHO)(H){1|C<3>,1|C<4>,2|H<1>}	114.1230	0.000	1	114.1230	0.000	1	114.1230	0.000	1	114.1230	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	108.4963	1.113	3	108.4963	1.238	3	108.6215	0.888	4	108.6215	0.888	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]N)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>,2|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]N)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	108.9970	0.000	1	108.9970	0.000	1	108.6215	0.888	4	108.6215	0.888	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6,6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6]C[6]HH)	C[6,6](C[5,6,6]C[5,6]C[5]C[6])(C[6,6a]C[6,6a,6a]C[6a])(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[5,6,6]C[5,6]C[5]C[6])(C[6,6a]C[6,6a,6a]C[6a])(O[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,8|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,3|H<1>}	113.3020	0.000	1	113.3020	0.000	1	113.3020	0.000	1	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]Br)(O[6]C[6])(H)	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH){1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]Br)(O[6]C[6])(H){1|O<1>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(H)2{1|C<3>,2|C<4>,2|H<1>}	112.0060	0.000	1	112.0060	0.000	1	111.7755	0.106	2	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[5,6,6]C[5,6]2O)(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[5,6,6]C[5,6]2O)(C[6]C[6]H)(O[6]C[6])(H){1|O<1>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(H)2{1|C<3>,2|C<4>,2|H<1>}	111.5450	0.000	1	111.5450	0.000	1	111.7755	0.106	2	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6,6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H){1|O<1>,2|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,2|C<3>}	109.0190	0.000	1	109.2840	0.140	2	109.2840	0.140	2	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6,6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H){2|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,2|C<3>}	109.5490	0.000	1	109.2840	0.140	2	109.2840	0.140	2	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]2H)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2)(O[6]C[6])(H){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,3|H<1>}	110.7930	0.000	1	110.7930	0.000	1	110.7930	0.000	1	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]H)(O[6]C[6])(H){1|O<1>,2|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,3|H<1>}	111.4070	0.000	1	111.4070	0.000	1	111.4070	0.000	1	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(N[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(N[6]C[6]H)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,1|S<1>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|N<3>,3|H<1>}	110.5020	0.000	1	110.5020	0.000	1	112.7825	3.106	4	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(N[6]C[6]S)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH){1|S<4>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(N[6]C[6]S)(O[6]C[6])(H){1|C<3>,2|C<4>,7|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<4>,1|N<3>,3|H<1>}	112.2830	0.000	1	112.2830	0.000	1	112.7825	3.106	4	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	114.1725	0.056	2	114.1725	0.003	2	112.7825	3.106	4	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6,6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6]C[6a]O[6]H)(C[6,6]C[6]2)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6,6](C[6]C[6a]O[6]H)(C[6,6]C[6]2)(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,2|H<1>}	112.5390	0.000	1	112.5390	0.000	1	112.5390	0.000	1	111.7742	2.732	12	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCuC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN){1|C<4>,1|O<3>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]H)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCuC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	107.9590	0.000	1	107.9590	0.000	1	107.9590	0.000	1	107.9590	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[4x6]-4:C[6,6]-3:O[6]-2:H-1:	C[6,6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[4x6]C[6,6]H)(C[6]C[6,6]CH)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]C[6])(O[6]C[6])(H)	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[4x6]C[6,6]H)(C[6]C[6,6]CH){1|H<1>,3|C<3>,3|C<4>}	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]C[6])(O[6]C[6])(H){1|O<1>,2|C<3>,2|O<2>,4|C<4>,4|H<1>}	C[6](C[6,6]C[3x6]C[6]H)(O[6]C[6,6])(CH3)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	111.5288	3.703	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]N[5,6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CH){1|N<3>,3|C<3>,3|H<1>}	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]H)(O[6]C[6])(H){2|C<4>,3|H<1>,4|C<3>}	C[6](C[6]N[5,6]HH)(O[6]C[6,6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	113.9280	0.000	1	113.9280	0.000	1	113.9280	0.000	1	111.5288	3.703	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6,6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]CH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]CH){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6,6a]C[6,6a]2)(O[6]C[6])(H){2|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6,6a]CH)(O[6]C[6,6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	108.8090	0.000	1	108.8090	0.000	1	108.8090	0.000	1	111.5288	3.703	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	112.5740	0.000	1	112.5740	0.000	1	111.5110	2.260	2	111.5288	3.703	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6]H)(O[6]C[6])(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	110.4480	0.000	1	110.4480	0.000	1	111.5110	2.260	2	111.5288	3.703	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:S[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(S[6]C[6]O)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]S[6]H)(C[6]C[6]CH){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(S[6]C[6]O)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<4>,1|O<2>,1|S<3>,2|H<1>}	110.4750	0.000	1	110.4750	0.000	1	110.4750	0.000	1	111.5288	3.703	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]N[5,6]HH)(O[6]C[6,6])(CH3)(OH)	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]CO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]H)(O[6]C[6])(H){1|Br<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6](C[6]N[5,6]HH)(O[6]C[6,6])(CH3)(OH){1|C<4>,1|H<1>,2|C<3>}	113.9120	0.000	1	113.9120	0.000	1	113.9120	0.000	1	113.8015	0.024	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H){2|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	113.6910	0.000	1	113.6910	0.000	1	113.6910	0.000	1	113.8015	0.024	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:1:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]H)(O[6]C[6])(H){3|H<1>,4|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	113.7900	0.000	1	113.7900	0.000	1	113.7900	0.000	1	113.7900	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:2:	3:2:4:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:O[6]-2:O-2:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]CH)	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6]H)(O[6]C[6])(OC)	C[6](C[6]N[5,6]O)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6]H)(O[6]C[6])(OC){2|C<4>,2|H<1>,4|C<3>}	C[6](C[6]N[5,6]O)(O[6]C[6,6])(CH3)(H){1|C<4>,1|O<2>,2|C<3>}	115.3850	0.000	1	115.3850	0.000	1	115.3850	0.000	1	115.3850	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[3,6]-4:C[6]-3:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]Br)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[3,6]C[6]O[6])(C[6]C[6]HH){1|Br<1>,1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]Br)(O[6]C[6])2{1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.4785	0.774	4	113.5343	0.260	8	113.5343	0.260	8	114.0579	2.072	13	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[3,6]-4:C[6]-3:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]Br)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[3,6]C[6]O[6])(C[6]C[6]HH){1|Br<1>,1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]Br)(O[6]C[6])2{2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.5900	0.008	4	113.5343	0.260	8	113.5343	0.260	8	114.0579	2.072	13	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6])	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]HH){2|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6]){1|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	114.8260	0.000	1	114.8260	0.000	1	113.7790	0.849	3	114.0579	2.072	13	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6a]O[6]2)(C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6])	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]HH){2|H<1>,2|O<2>,4|C<3>}	C[6,6](C[6,6]C[6a]O[6]2)(C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6]){1|C<4>,4|H<1>,6|C<3>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|O<2>}	113.2555	0.233	2	113.2555	0.054	2	113.7790	0.849	3	114.0579	2.072	13	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-3:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]CH)(C[6]C[6]O)(O[6]C[6])2	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<2>,5|C<4>}	C[6,6](C[6]C[6]CH)(C[6]C[6]O)(O[6]C[6])2{1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	116.5710	2.506	2	116.5710	6.280	2	116.5710	6.280	2	114.0579	2.072	13	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[3,6]-4:C[6]-3:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[3,6]C[6]O[6])(C[6]C[6]CH)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[3,6]C[6]O[6])(C[6]C[6]CH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]C)(O[6]C[6])2{1|Br<1>,1|C<3>,1|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H){1|C<3>,1|O<2>,2|C<4>}	114.4000	0.000	1	114.4000	0.000	1	114.4000	0.000	1	114.4000	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:3:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:O[6]-2:C-3:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]HH)	C[6,6](C[5,6,6]N[6,6]O[5,6]O[5])(C[6]N[6]O)(O[6]C[6])(CCH)	C[6](C[5,6]O[5,6]C[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[5,6]HH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|O<2>}	C[6,6](C[5,6,6]N[6,6]O[5,6]O[5])(C[6]N[6]O)(O[6]C[6])(CCH){1|C<3>,2|H<1>,3|C<4>}	C[6](C[5,6]O[5,6]C[5]H)(O[6]C[6,6])(H)2{1|O<2>,2|C<3>,3|C<4>}	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](O[6]C[6,6])(C[6]C[6]H)(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3){3|C<3>,5|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]H)(H)2{2|C<3>,2|C<4>}	113.6240	0.000	1	113.6240	0.000	1	113.6178	1.065	4	113.6178	1.065	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](O[6]C[6,6])(C[6]C[6]N)(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3){1|O<2>,3|C<3>,4|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]N)(H)2{2|C<3>,2|C<4>}	115.0700	0.000	1	115.0700	0.000	1	113.6178	1.065	4	113.6178	1.065	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](O[6]C[6,6])(C[6]C[6]S)(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3){3|C<3>,5|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]S)(H)2{2|C<3>,2|C<4>}	112.8885	0.151	2	112.8885	0.023	2	113.6178	1.065	4	113.6178	1.065	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[4,6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]C)(O[6]C[6])(CCCH)	C[6](C[6]C[4,6]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]C)(O[6]C[6])(CCCH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[4,6]H)(O[6]C[6,6])(H)2{1|C<3>,3|C<4>}	117.0560	0.000	1	117.0560	0.000	1	117.0560	0.000	1	113.7438	2.993	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[5a,6]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[5a,6]HH)	C[6,6](C[6,6]N[5a,6]C[6]H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[5a,6]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[6,6]N[5a,6]C[6]H)(C[6]C[6]H)(O[6]C[6])(CH3){1|N<2>,2|C<3>,5|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6,6])(H)2{2|C<3>,2|C<4>,2|N<2>}	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	113.7438	2.993	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH)	C[6,6](C[6,6]N[6,6a]C[6]H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](C[6,6a]N[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6a]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[6,6]N[6,6a]C[6]H)(C[6]C[6]H)(O[6]C[6])(CH3){3|C<3>,5|H<1>}	C[6](C[6,6a]N[6,6a]C[6a])(O[6]C[6,6])(H)2{1|Br<1>,2|C<4>,3|C<3>}	112.5790	0.000	1	112.5790	0.000	1	112.5790	0.000	1	113.7438	2.993	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](C[6]C[6]Se)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){1|Se<2>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3){1|O<2>,3|C<3>,4|H<1>}	C[6](C[6]C[6]Se)(O[6]C[6,6])(H)2{2|C<3>,2|C<4>}	112.5280	0.000	1	112.6860	0.050	2	112.8937	0.154	3	113.7438	2.993	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](C[6]C[6]Se)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){1|Se<2>,1|C<4>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3){1|Se<2>,3|C<3>,4|H<1>}	C[6](C[6]C[6]Se)(O[6]C[6,6])(H)2{2|C<3>,2|C<4>}	112.8440	0.000	1	112.6860	0.050	2	112.8937	0.154	3	113.7438	2.993	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3)	C[6](C[6]C[6a]C[6])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(CH3){3|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6])(O[6]C[6,6])(H)2{2|C<4>,4|C<3>}	113.3090	0.000	1	113.3090	0.000	1	112.8937	0.154	3	113.7438	2.993	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]C)(O[6]C[6])(CH3)	C[6](C[6]C[6,6]C[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]C)(O[6]C[6])(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]C[5]H)(O[6]C[6,6])(H)2{1|C<3>,1|O<2>,2|H<1>,4|C<4>}	114.7340	0.000	1	114.7340	0.000	1	114.7340	0.000	1	113.7740	0.693	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:N[6]-3:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]N[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]N[6]O[6]C)(N[6]C[6]C)(O[6]C[6])(CH3)	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]N[6]C)(C[6]C[6]HH){1|N<3>,1|O<2>,2|H<1>,3|C<4>}	C[6,6](C[6,6]N[6]O[6]C)(N[6]C[6]C)(O[6]C[6])(CH3){3|C<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2{1|N<3>,3|C<4>}	113.2940	0.058	2	113.2940	0.003	2	113.2940	0.003	2	113.7740	0.693	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:2:4:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]2Cl)(C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)	C[6](C[6]C[6]ClH)(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){2|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6,6](C[6,6]C[6]2Cl)(C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]ClH)(O[6]C[6,6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	121.1700	0.000	1	121.1700	0.000	1	121.1700	0.000	1	121.1700	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:3:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(O[6]C[6])	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(O[6]C[6]){1|C<4>,3|C<3>,7|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|C<4>,2|C<3>}	113.3910	0.000	1	113.3910	0.000	1	113.3910	0.000	1	113.3910	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:4:2:	3:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:C[6]-4:O[6]-2:	C[6a]-3:O[6]-2:C[6]-3:H-1:	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6]2H)(C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6a]C[6a]2)(O[6]C[6,6])(C[6]C[6]C)(H)	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]C[6]H){3|C<4>,3|H<1>,5|C<3>}	C[6,6](C[6,6]C[6]2H)(C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6]){1|C<4>,4|C<3>,9|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(C[6]C[6]C)(H){2|C<4>,3|C<3>,4|H<1>}	118.9920	0.000	1	118.9920	0.000	1	118.9920	0.000	1	118.9920	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:4:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]BrH)(C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH){1|Br<1>,1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[6,6](C[6,6]C[6,6]BrH)(C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6]){1|S<4>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(H)2{1|C<3>,4|C<4>}	119.1320	0.000	1	119.1320	0.000	1	119.1320	0.000	1	117.4610	5.584	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:4:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-3:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]3)(C[6]C[6]HH)	C[6,6](C[6]C[5,6]HO)(C[6]C[6,6a]O)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]3)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6]C[5,6]HO)(C[6]C[6,6a]O)(C[6]C[6]HH)(O[6]C[6]){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,2|C<4>,2|H<1>}	115.7900	0.000	1	115.7900	0.000	1	115.7900	0.000	1	117.4610	5.584	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:3:4:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:N[6]-3:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2N[6])(C[6]C[6]CH)	C[6,6](C[6]C[5,6]CH)(N[6]C[6,6]H)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6]2N[6])(C[6]C[6]CH){2|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6]C[5,6]CH)(N[6]C[6,6]H)(C[6]C[6]HH)(O[6]C[6]){2|N<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H){1|N<3>,2|C<4>,2|H<1>}	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])2(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HO)(O[6]C[6])(H){1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C[6](O[6]C[6,6])2(H)2{2|H<1>,3|C<4>}	113.8108	0.319	10	113.8108	0.102	10	113.5505	0.837	11	113.5505	0.837	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH){1|N<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|F<1>,1|O<2>,1|S<4>,5|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(H)2{2|C<4>,3|H<1>}	110.9470	0.000	1	110.9470	0.000	1	113.5505	0.837	11	113.5505	0.837	11	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CCH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,1|O<3>,3|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CCH)(H){2|C<4>,2|H<1>}	111.2780	0.000	1	111.2780	0.000	1	111.2780	0.000	1	111.2780	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH){2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,3|C<4>,6|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	113.9015	0.390	2	113.9015	0.152	2	110.6256	1.776	19	110.6256	1.776	19	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,1|O<3>,2|C<4>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	109.9500	0.000	1	110.0790	0.075	3	110.6256	1.776	19	110.6256	1.776	19	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|C<4>,2|O<2>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	110.1435	0.354	2	110.0790	0.075	3	110.6256	1.776	19	110.6256	1.776	19	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,1|O<3>,2|C<4>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	110.1757	0.567	8	110.2748	0.583	14	110.6256	1.776	19	110.6256	1.776	19	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CH){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|C<4>,2|O<2>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	110.4068	1.015	6	110.2748	0.583	14	110.6256	1.776	19	110.6256	1.776	19	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[3x6]C[6]H)(C[6]O[6]CC)	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[3x6])(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[3x6]C[6]H)(C[6]O[6]CC){2|H<1>,4|C<4>}	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[6](O[6]C[3x6])(O[6]C[6,6])(CH3)2{1|C<3>,1|H<1>,3|C<4>}	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[5,3x6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[5,3x6]C[6]H)(C[6]O[6]CC)	C[6,6](C[5,3x6]C[5,6,6]2C[5])(C[6]C[5,6]HH)(O[6]C[6])(H)	C[6](O[6]C[5,6,6])(O[6]C[6,6])(CCHH)2	O[6](C[6,6]C[5,3x6]C[6]H)(C[6]O[6]CC){2|H<1>,4|C<4>}	C[6,6](C[5,3x6]C[5,6,6]2C[5])(C[6]C[5,6]HH)(O[6]C[6])(H){3|O<2>,4|H<1>,6|C<4>}	C[6](O[6]C[5,6,6])(O[6]C[6,6])(CCHH)2{2|H<1>,3|C<4>}	116.5470	0.000	1	116.5470	0.000	1	116.5470	0.000	1	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]O[6]CC)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]O[6]CC){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){2|O<2>,3|H<1>,4|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.7873	0.687	4	113.7873	0.473	4	113.7873	0.473	4	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]2H)(C[6]O[6]CC)	C[6,6](C[6,6]C[5,6,6]C[6]H)(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]2H)(C[6]O[6]CC){2|H<1>,4|C<4>}	C[6,6](C[6,6]C[5,6,6]C[6]H)(C[6,6]C[6]2H)(O[6]C[6])(H){2|O<2>,5|H<1>,6|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	115.4650	0.000	1	115.4650	0.000	1	115.5112	3.735	5	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]2H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]2H)(C[6]O[6]CC){2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(O[6]C[6])(H){2|O<2>,5|H<1>,6|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	116.6313	0.307	3	116.6313	0.094	3	115.5112	3.735	5	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]2H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]2H)(C[6]O[6]CC){1|H<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<3>,2|O<2>,4|C<4>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	112.1970	0.000	1	112.1970	0.000	1	115.5112	3.735	5	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,4|C<4>,5|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.0010	0.000	1	116.9075	10.371	13	115.5804	10.253	21	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,4|C<4>,5|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	117.2330	3.132	12	116.9075	10.371	13	115.5804	10.253	21	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,4|C<4>,4|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	114.5560	0.219	2	112.7788	4.326	4	115.5804	10.253	21	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,4|H<1>,5|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	111.0015	0.544	2	112.7788	4.326	4	115.5804	10.253	21	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]N[6]O[6])(C[6]C[5a]C[6]H)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6,6](C[6,6]C[6]N[6]O[6])(C[6]C[5a]C[6]H)(O[6]C[6])(H){1|N<3>,2|C<3>,2|H<1>,2|O<2>,4|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	115.0850	0.000	1	115.0850	0.000	1	115.5804	10.253	21	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]FH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|F<1>,1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]FH)(O[6]C[6])(H){1|F<1>,1|O<2>,3|C<4>,3|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	114.3860	0.498	2	114.3860	0.248	2	115.5804	10.253	21	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|O<2>,3|C<4>,3|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	112.4190	0.000	1	112.4190	0.000	1	115.5804	10.253	21	115.4039	7.583	32	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]C)(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]C)(H)2{2|C<4>,3|H<1>}	111.1208	0.396	4	111.1208	0.156	4	110.6818	0.577	9	110.6818	0.577	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]H)(H)2{2|C<4>,2|H<1>}	110.3020	0.000	1	110.3020	0.000	1	110.6818	0.577	9	110.6818	0.577	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]C)(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]C)(H)2{2|C<4>,3|H<1>}	111.6310	0.000	1	111.6310	0.000	1	110.6818	0.577	9	110.6818	0.577	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<2>,1|O<1>,2|H<1>,2|O<2>}	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2{1|H<1>,2|C<4>}	110.0765	0.599	2	109.9067	0.266	3	110.6818	0.577	9	110.6818	0.577	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|H<1>,2|O<2>}	C[6,6](C[6,6]N[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](O[6]C[6,6])(C[6]N[6]O)(H)2{2|C<4>,2|H<1>}	109.5670	0.000	1	109.9067	0.266	3	110.6818	0.577	9	110.6818	0.577	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:N[6]-3:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]CH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(N[6]C[6]S)(CCH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]CH){1|S<4>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	C[6](O[6]C[6,6])(N[6]C[6]S)(CCH)(H){1|H<1>,4|C<4>}	116.7180	0.000	1	116.7180	0.000	1	116.7180	0.000	1	116.7180	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|C<3>,2|C<4>,2|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHH)(H){2|C<4>,2|H<1>}	112.3730	0.000	1	112.2915	0.013	2	112.2915	0.013	2	112.2915	0.013	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:3:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C[6]-3:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	C[6](O[6]C[6,6])(C[6]C[6]H)(CCHH)(H){2|C<4>,2|H<1>}	112.2100	0.000	1	112.2915	0.013	2	112.2915	0.013	2	112.2915	0.013	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:4:2:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C-4:O[6]-2:C-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](O[6]C[6,6])(CC[6a]HH)(O[6]C[6])(CN)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H){1|C<2>,2|C<4>,2|O<2>,3|H<1>}	C[6](O[6]C[6,6])(CC[6a]HH)(O[6]C[6])(CN){2|C<4>,3|H<1>}	113.7100	0.000	1	113.7100	0.000	1	113.5283	0.170	3	113.5283	0.170	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	2:4:2:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6]-2:C-4:O[6]-2:C-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](O[6]C[6,6])(CC[6a]HH)(O[6]C[6])(CN)	O[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]CC){2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<2>,2|C<4>,2|O<2>,3|H<1>}	C[6](O[6]C[6,6])(CC[6a]HH)(O[6]C[6])(CN){2|C<4>,3|H<1>}	113.4375	0.538	2	113.4375	0.290	2	113.5283	0.170	3	113.5283	0.170	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5a,6]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)	C[6,6](C[6,6]N[5a,6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH){1|C<3>,1|C<4>,1|N<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6]N[5a,6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6,6])(H)2{2|C<4>,2|H<1>,2|N<2>}	110.5690	0.000	1	110.5690	0.000	1	110.5690	0.000	1	112.4603	4.465	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]FeH)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH){1|Fe<7>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]FeH)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{2|C<3>,2|C<4>,2|H<1>}	112.0710	0.000	1	112.0710	0.000	1	113.4060	3.564	2	112.4603	4.465	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{2|C<3>,2|C<4>,2|H<1>}	114.7410	0.000	1	114.7410	0.000	1	113.4060	3.564	2	112.4603	4.465	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[3,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[3,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[3,6]C[6,6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[3,6]C[3,6]O[3]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	109.3100	0.000	1	109.3100	0.000	1	109.3100	0.000	1	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[3x6]C[6,6]2O)(C[6]C[6]CO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])2(H)	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|O<2>,4|C<4>}	C[6,6](C[3x6]C[6,6]2O)(C[6]C[6]CO)(O[6]C[6])(H){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])2(H){2|C<3>,3|C<4>,4|H<1>}	110.1710	0.000	1	110.1710	0.000	1	109.6535	0.536	2	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[3x6]C[6,6]2O)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])2(H)	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6a]O[6]H){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	C[6,6](C[3x6]C[6,6]2O)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,2|C<4>,3|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])2(H){2|C<3>,3|C<4>,4|H<1>}	109.1360	0.000	1	109.1360	0.000	1	109.6535	0.536	2	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,5,6]C[5,5,6]O[5]2)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,5,6]C[6,6]H)(C[6]C[6a]O[6]H){1|H<1>,2|C<3>,2|C<4>,3|O<2>}	C[6,6](C[5,5,6]C[5,5,6]O[5]2)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.2940	0.000	2	109.7335	0.419	4	109.7335	0.419	4	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,5,6]C[5,5,6]O[5]2)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,5,6]C[6,6]H)(C[6]C[6a]O[6]H){1|H<1>,2|C<3>,2|C<4>,3|O<2>}	C[6,6](C[5,5,6]C[5,5,6]O[5]2)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	109.1730	0.000	2	109.7335	0.419	4	109.7335	0.419	4	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	109.4430	0.000	1	109.4430	0.000	1	109.9409	0.510	9	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,6]C[5,6]N[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[5,6]C[5,6]N[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,2|N<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	109.9000	0.000	1	109.9000	0.000	1	109.9409	0.510	9	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.0540	0.000	1	109.7882	0.716	5	109.9409	0.510	9	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,1|P<4>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	108.4320	0.000	1	109.7882	0.716	5	109.9409	0.510	9	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	109.8480	0.075	2	109.7882	0.716	5	109.9409	0.510	9	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.7590	0.000	1	109.7882	0.716	5	109.9409	0.510	9	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H)	C[6,6](C[5,6]C[5,6]O[5]O)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6a]O[6]H){1|C<4>,1|H<1>,3|C<3>,3|O<2>}	C[6,6](C[5,6]C[5,6]O[5]O)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.5920	0.000	2	110.5920	0.000	2	109.9409	0.510	9	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-3:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|H<1>,3|O<2>}	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H){1|H<1>,2|C<3>,2|C<4>,2|O<2>}	112.3280	0.000	2	112.6423	0.296	3	112.6423	0.296	3	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-3:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(OC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	113.2710	0.000	1	112.6423	0.296	3	112.6423	0.296	3	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5a,6]-3:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HO)	C[6,6](C[6,6]C[5a,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5a,6]C[5a,6]C[5a])(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HO){2|C<3>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[5a,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(O[6]C[6,6])(OC)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	113.8870	0.000	1	113.8870	0.000	1	113.8870	0.000	1	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	113.4470	0.000	1	111.8100	5.360	2	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.1730	0.000	1	111.8100	5.360	2	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,3|C<4>,4|H<1>}	109.3265	0.172	2	109.3265	0.030	2	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]O[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]O[6])(H){2|C<3>,2|C<4>,3|H<1>}	112.0190	0.000	1	112.0190	0.000	1	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.2030	0.635	3	110.2030	0.403	3	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.8830	0.000	1	110.8830	0.000	1	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.8105	0.597	4	110.8105	0.356	4	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|N<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	109.5375	0.218	2	110.0494	0.875	11	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|N<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	112.1430	0.000	1	110.0494	0.875	11	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.5000	0.000	1	110.0494	0.875	11	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|N<4>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<4>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	109.8321	0.737	7	110.0494	0.875	11	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.5090	0.000	1	110.2945	0.946	27	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.3283	1.832	3	110.2945	0.946	27	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.1023	0.937	10	110.2945	0.946	27	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	111.1560	0.081	2	110.2945	0.946	27	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.2839	0.899	11	110.2945	0.946	27	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HS)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]O[6]H){1|O<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HS)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.3105	0.870	2	110.3105	0.758	2	110.3423	1.015	53	110.3695	1.286	73	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	N[5a]-3:O[6]-2:C[6]-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]N[5a]C[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](N[5a]C[5a]2)(O[6]C[6,6])(C[6]C[6]H)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]N[5a]C[6]H){2|O<2>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](N[5a]C[5a]2)(O[6]C[6,6])(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	110.6380	1.597	2	110.6380	2.549	2	110.6380	2.549	2	110.6380	2.549	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH)	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	111.0100	0.000	1	112.3720	3.710	2	112.3720	3.710	2	113.3643	4.809	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH)	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	113.7340	0.000	1	112.3720	3.710	2	112.3720	3.710	2	113.3643	4.809	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	S[6]-3:O[6]-2:P-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HP)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](S[6]C[6]Co)(O[6]C[6,6])(PC[6a]2Co)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]S[6]HP){1|Co<5>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|P<4>,1|S<3>,4|C<4>,4|H<1>}	C[6](S[6]C[6]Co)(O[6]C[6,6])(PC[6a]2Co)(H){1|H<1>,4|C<4>}	115.3490	0.000	1	115.3490	0.000	1	115.3490	0.000	1	113.3643	4.809	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:4:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){2|C<3>,3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	111.3850	0.000	1	111.3850	0.000	1	111.3850	0.000	1	111.3850	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	3:4:2:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]O)	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6,6])(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]O){1|C<4>,1|S<3>,2|C<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]O[6]S[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6,6])(OC){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	113.2130	0.000	1	113.2130	0.000	1	113.2130	0.000	1	113.2130	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<2>,1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	111.0020	0.000	2	111.0020	0.000	2	110.7673	0.165	3	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)	C[6,6](C[3x6]C[6,6a]N[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]N[6,6]CH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH){1|N<3>,3|H<1>,4|C<3>}	C[6,6](C[3x6]C[6,6a]N[6,6]C[6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[6](C[6]N[6,6]CH)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	110.2980	0.000	1	110.2980	0.000	1	110.7673	0.165	3	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,3x6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,3x6]C[6]H)(C[6]C[6]HH)	C[6,6](C[5,3x6]C[5,6,6]O[5,6]C[6])(C[6]O[6]HO)(O[6]C[6])(H)	C[6](C[6]C[5,6,6]HO)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,3x6]C[6]H)(C[6]C[6]HH){2|C<4>,2|H<1>,4|O<2>}	C[6,6](C[5,3x6]C[5,6,6]O[5,6]C[6])(C[6]O[6]HO)(O[6]C[6])(H){4|H<1>,5|C<4>}	C[6](C[6]C[5,6,6]HO)(O[6]C[6,6])(H)2{1|H<1>,4|C<4>}	113.4020	0.000	1	113.4020	0.000	1	113.4020	0.000	1	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[5,6]HH)	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6,6]C[5]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[5,6]HH){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6,6](C[5,6,6]C[5,6,6]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H){1|O<1>,3|C<4>,3|H<1>}	C[6](C[5,6]C[5,6,6]C[5]H)(O[6]C[6,6])(H)2{1|O<2>,3|C<4>,4|H<1>}	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[5,6,6]O[5,6]C[5]O[6])(C[6]C[6a]O[6]H)(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,3|H<1>,3|O<2>}	C[6,6](C[5,6,6]O[5,6]C[5]O[6])(C[6]C[6a]O[6]H)(O[6]C[6])(H){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|H<1>,2|C<4>}	109.8500	0.000	1	109.8500	0.000	1	109.8500	0.000	1	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[5,6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[5,6,6]HH)	C[6,6](C[5,6]C[5,5,6]C[5,6a]C[5])(C[6,6]C[5,3x6]HH)(O[6]C[6])(H)	C[6](C[5,6,6]C[5,3x6]C[5,5,6]H)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[5,6,6]HH){2|C<3>,3|C<4>,3|H<1>}	C[6,6](C[5,6]C[5,5,6]C[5,6a]C[5])(C[6,6]C[5,3x6]HH)(O[6]C[6])(H){1|N<3>,1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[5,6,6]C[5,3x6]C[5,5,6]H)(O[6]C[6,6])(H)2{1|N<4>,3|H<1>,4|C<4>}	114.5850	0.000	1	114.5850	0.000	1	114.5850	0.000	1	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)	C[6,6](C[5,6]C[5,6a]C[5,6]C)(C[6,6]C[6]2H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH){1|C<3>,3|H<1>,4|C<4>}	C[6,6](C[5,6]C[5,6a]C[5,6]C)(C[6,6]C[6]2H)(O[6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{2|C<4>,3|H<1>}	111.7040	0.146	2	111.7040	0.021	2	111.7040	0.021	2	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<2>,8|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{2|C<4>,3|H<1>}	112.5030	0.000	1	112.5030	0.000	1	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	110.9420	0.000	1	110.9420	0.000	1	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]N[6]CH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|S<4>,2|C<4>,6|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6,6])(H)2{1|H<1>,1|S<4>,2|C<4>}	110.9750	0.000	1	110.9750	0.000	1	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]N[6]H)(C[6]N[6]HH)(O[6]C[6])(H)	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,2|N<3>,5|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(C[6]N[6]HH)(O[6]C[6])(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|H<1>,2|C<4>}	110.5360	0.000	1	110.5360	0.000	1	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6])(H){2|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{2|C<4>,3|H<1>}	113.4430	0.000	2	113.4430	0.000	2	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6])(H){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{2|C<4>,3|H<1>}	111.8230	0.000	1	111.8230	0.000	1	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	109.5290	0.000	1	109.5290	0.000	1	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6]S[6]H)(C[6]O[6]HO)(O[6]C[6])(H)	C[6](C[6]S[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|S<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(C[6]O[6]HO)(O[6]C[6])(H){1|O<2>,2|C<4>,2|O<1>,3|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6,6])(H)2{1|H<1>,2|C<4>,2|O<1>}	112.2670	0.430	2	112.2670	0.185	2	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH){1|O<2>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|H<1>,2|C<4>}	110.3690	0.000	1	110.3690	0.000	1	111.6452	1.647	11	111.7947	2.128	20	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HO)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]CO)(O[6]C[6])(H)	C[6](C[6,6]C[3x6]C[6]C)(O[6]C[6,6])(OH)(H)	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HO){1|H<1>,1|O<2>,6|C<4>}	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]CO)(O[6]C[6])(H){1|O<2>,4|H<1>,5|C<4>}	C[6](C[6,6]C[3x6]C[6]C)(O[6]C[6,6])(OH)(H){4|C<4>,4|H<1>}	116.8950	0.000	1	116.8950	0.000	1	116.8950	0.000	1	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HO)	C[6,6](C[3x6]C[6,6]2O)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HO){2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[3x6]C[6,6]2O)(C[6]C[6]HH)(O[6]C[6])(H){2|C<4>,4|H<1>,4|O<2>}	C[6](C[6]C[6,6]HO)(O[6]C[6,6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,2|H<1>,3|C<4>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(OC)(H){2|H<1>,4|C<4>}	111.2480	0.000	1	112.4920	3.095	2	112.0800	1.265	4	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(OC)(H){1|O<2>,2|H<1>,3|C<4>}	113.7360	0.000	1	112.4920	3.095	2	112.0800	1.265	4	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(OH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(OH)(H){1|O<2>,2|H<1>,3|C<4>}	111.6680	0.141	2	111.6680	0.020	2	112.0800	1.265	4	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:S-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HS)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HS){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	111.9450	0.000	1	111.8540	0.017	2	111.8540	0.017	2	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:S-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HS)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HS){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H){1|O<2>,2|H<1>,3|C<4>}	111.7630	0.000	1	111.8540	0.017	2	111.8540	0.017	2	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HO)	C[6,6](C[6,6]C[6,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]O)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HO){2|C<4>,3|H<1>,3|O<2>}	C[6,6](C[6,6]C[6,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|H<1>,2|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]O)(O[6]C[6,6])(OC)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	111.8800	0.000	1	111.8800	0.000	1	111.8800	0.000	1	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CN)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|C<2>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CN)(H){2|C<4>,3|H<1>}	114.6520	0.000	1	114.6520	0.000	1	114.6520	0.000	1	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(NC)(H){1|O<2>,2|C<4>,2|H<1>}	112.1560	0.000	1	112.1560	0.000	1	112.1560	0.000	1	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(OH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,2|C<4>,2|S<2>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(OH)(H){1|H<1>,2|C<4>,2|S<2>}	111.3460	0.000	1	111.3460	0.000	1	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H){2|C<4>,3|H<1>}	110.4820	0.000	1	110.4820	0.000	1	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H){2|C<4>,3|H<1>}	114.1375	0.352	4	114.1375	0.124	4	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]FH)(O[6]C[6,6])(OH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|F<1>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|F<1>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]FH)(O[6]C[6,6])(OH)(H){1|F<1>,2|C<4>,2|H<1>}	114.0575	0.117	2	114.0575	0.014	2	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<3>,2|O<2>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC)(H){1|H<1>,1|N<2>,2|C<4>}	111.5740	0.000	1	111.5740	0.000	1	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,2|O<2>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	112.4355	0.445	2	112.4355	0.198	2	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<2>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H){1|N<2>,2|C<4>,2|H<1>}	112.7620	1.175	2	112.1420	2.232	23	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<2>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H){1|N<3>,2|C<4>,2|H<1>}	112.5380	0.000	1	112.1420	2.232	23	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<2>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	109.8133	0.221	3	112.1420	2.232	23	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<4>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H){1|S<4>,2|C<4>,2|H<1>}	113.3200	3.190	2	112.1420	2.232	23	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.8793	1.003	7	112.1420	2.232	23	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H){1|N<4>,2|C<4>,2|H<1>}	113.8890	0.000	1	112.1420	2.232	23	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<4>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6,6])(OC)(H){1|N<4>,2|C<4>,2|H<1>}	112.5827	1.045	7	112.1420	2.232	23	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.5820	0.000	1	111.5926	1.069	14	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC)(H){1|N<2>,2|C<4>,2|H<1>}	111.2560	0.000	1	111.5926	1.069	14	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.6215	1.119	12	111.5926	1.069	14	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC[5])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>}	112.3725	0.767	2	112.3725	0.589	2	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	109.1703	0.971	3	109.1703	0.944	3	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(OH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	111.6940	0.000	1	111.6940	0.000	1	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(OC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(OC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.6310	0.000	1	110.6310	0.000	1	111.9833	2.317	55	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H)	C[6,6](C[6,6]C[6]2C)(C[6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]2C)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H){2|H<1>,7|C<4>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6,6]HH)(O[6]C[6])(H){2|O<2>,3|C<4>,5|H<1>}	C[6](C[6]C[6]2C)(O[6]C[6,6])(O[6]C[6])(H){2|O<2>,4|C<4>,5|H<1>}	109.4610	0.000	1	109.4610	0.000	1	109.5733	0.429	7	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H){1|Cr<9>,2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|C<4>,2|O<2>,4|H<1>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){1|P<3>,4|C<4>,4|H<1>}	109.1090	0.000	1	109.5920	0.512	6	109.5733	0.429	7	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H){1|Cr<9>,2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|C<4>,2|O<2>,4|H<1>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){1|S<2>,4|C<4>,4|H<1>}	109.4210	0.000	1	109.5920	0.512	6	109.5733	0.429	7	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H){1|Cr<9>,2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|C<4>,2|O<2>,4|H<1>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){1|Si<4>,4|C<4>,4|H<1>}	109.2770	0.000	1	109.5920	0.512	6	109.5733	0.429	7	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]H){1|Cr<9>,2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|C<4>,2|O<2>,4|H<1>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){4|C<4>,5|H<1>}	109.9150	0.971	3	109.5920	0.512	6	109.5733	0.429	7	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<2>,1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H){1|N<2>,2|C<4>,2|H<1>}	111.9800	0.000	1	110.8680	2.473	2	110.7010	1.320	3	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	109.7560	0.000	1	110.8680	2.473	2	110.7010	1.320	3	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(SC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.3670	0.000	1	110.3670	0.000	1	110.7010	1.320	3	111.8107	2.785	76	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:2:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]C)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(CH3)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O[6]C){1|Cr<9>,2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(CH3){4|C<4>,5|H<1>}	114.7450	0.000	1	114.7450	0.000	1	114.7450	0.000	1	114.7450	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[3,6]-4:O[6]-2:S-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[3,6]HS)	C[6,6](C[6,6]C[3,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[3,6]C[3,6]O[3]H)(O[6]C[6,6])(SC[3x6]O)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[3,6]HS){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[3,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]H)(O[6]C[6,6])(SC[3x6]O)(H){2|C<4>,2|H<1>}	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCC)(H){2|C<4>,3|H<1>}	110.4520	0.000	1	110.4520	0.000	1	110.5986	1.413	5	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){2|C<4>,3|H<1>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H){2|C<4>,3|H<1>}	111.0750	0.000	1	111.0750	0.000	1	110.5986	1.413	5	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]O[6]2H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6,6])(CCC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]O[6]2H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(CCC)(H){1|H<1>,2|C<4>}	110.4887	1.638	3	110.4887	2.684	3	110.5986	1.413	5	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	110.1840	0.000	1	110.1840	0.000	1	108.4444	1.298	12	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NC[6a]H)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	111.0680	0.000	1	111.0680	0.000	1	108.4444	1.298	12	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCuC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN){1|C<4>,1|O<3>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCuC)(H){1|O<2>,2|C<4>,2|H<1>}	108.0769	0.505	9	108.0081	0.274	10	108.4444	1.298	12	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCuC)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HN){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(NCuC)(H){1|O<2>,2|C<4>,2|H<1>}	107.3890	0.000	1	108.0081	0.274	10	108.4444	1.298	12	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:S-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SCO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(SCO)(H){1|O<2>,2|C<4>,2|H<1>}	109.4265	0.654	2	109.4265	0.428	2	110.4845	1.697	4	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:S-3:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[3x6]O)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[3x6]O)(H){1|O<2>,2|C<4>,2|H<1>}	111.5425	0.431	2	111.5425	0.185	2	110.4845	1.697	4	109.4554	2.540	22	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:3:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH){2|C<4>,3|H<1>}	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[5,6,6]C[6,6]H)(C[6]C[6]CH)	C[6,6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[5,6,6]C[6,6]H)(C[6]C[6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|O<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H){2|C<4>,3|H<1>}	110.2845	0.453	2	110.2845	0.205	2	110.2845	0.205	2	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]2H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]2O[6])(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]2H)(C[6]C[6]CH){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	C[6,6](C[6,6]C[6]2O[6])(C[6,6]C[6]O[6]H)(O[6]C[6])(H){2|C<3>,2|H<1>,3|C<4>,4|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	113.3900	0.662	2	113.3900	0.438	2	113.3900	0.438	2	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,2|H<1>,3|C<4>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(CCHH)(H){1|O<2>,2|H<1>,3|C<4>}	113.6610	0.167	2	113.6610	0.028	2	113.6610	0.028	2	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[3,6]C[6]O)(C[6]C[6]CC)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|O<2>,2|H<1>,5|C<4>}	C[6,6](C[6,6]C[3,6]C[6]O)(C[6]C[6]CC)(O[6]C[6])(H){2|O<2>,3|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H){2|C<4>,3|H<1>}	115.8580	0.000	1	115.8580	0.000	1	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(CCCH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,3|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6]CH)(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[6,6])(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	115.4910	0.000	1	115.4910	0.000	1	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(O[6]C[6])(H){4|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H){2|C<4>,3|H<1>}	111.5257	0.661	7	111.5257	0.437	7	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])(H){1|O<1>,2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CH3)(H){2|H<1>,3|C<4>}	114.1100	0.000	1	114.1100	0.000	1	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6,6]HH)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H){2|C<4>,3|H<1>}	109.6390	0.000	1	109.6390	0.000	1	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HH)(O[6]C[6])(H){2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H){2|C<4>,3|H<1>}	112.2650	0.000	1	112.2650	0.000	1	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[5,6]HO)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H){2|C<4>,3|H<1>}	112.6925	0.442	2	112.6925	0.195	2	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)(H){2|C<4>,3|H<1>}	112.0890	0.000	1	112.0890	0.000	1	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	110.0870	0.000	1	110.0870	0.000	1	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	113.2160	0.000	1	111.3000	7.342	2	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	109.3840	0.000	1	111.3000	7.342	2	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH){1|C<4>,3|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	110.8680	0.086	2	110.8680	0.007	2	111.9970	3.004	20	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:S-4:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(SC[6a]OO)(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HS){1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|S<4>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(SC[6a]OO)(H){2|C<4>,3|H<1>}	118.0083	0.063	4	118.0083	0.004	4	118.0083	0.004	4	112.8881	6.681	30	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CO)	C[6,6](C[5,6]C[5,6]N[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CO){1|N<3>,2|H<1>,2|O<2>,3|C<4>}	C[6,6](C[5,6]C[5,6]N[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){2|H<1>,3|O<2>,5|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.9457	0.558	3	112.9457	0.311	3	112.6950	0.459	4	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CO)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]CO){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	111.9430	0.000	1	111.9430	0.000	1	112.6950	0.459	4	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]2H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]2H)(C[6]C[6]CO){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]O[6]H)(O[6]C[6])(H){1|N<3>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	114.2970	0.000	1	114.2970	0.000	1	114.2970	0.000	1	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|N<2>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.5040	0.000	1	113.3525	0.675	4	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|N<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	113.6353	0.730	3	113.3525	0.675	4	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.4470	0.000	1	112.4470	0.000	1	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[3,6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[3,6]HO)(O[6]C[6])(H){1|H<1>,3|O<2>,4|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.2740	0.000	1	112.2740	0.000	1	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HN)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|N<2>,2|H<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HN)(O[6]C[6])(H){1|N<2>,2|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.7795	0.671	8	112.7891	0.358	10	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HN)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|N<2>,2|H<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HN)(O[6]C[6])(H){2|H<1>,3|C<4>,3|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.8275	0.269	2	112.7891	0.358	10	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H){1|N<2>,2|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	113.9110	0.190	2	113.1842	0.415	12	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HO)(O[6]C[6])(H){2|H<1>,3|C<4>,3|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	113.0388	0.602	10	113.1842	0.415	12	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]CH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	113.0220	0.177	2	113.0220	0.031	2	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]FF)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|H<1>,2|F<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]FF)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.5280	0.000	2	112.5280	0.000	2	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	113.3105	0.511	2	112.8388	0.296	8	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|H<1>,3|C<4>,3|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.7860	0.762	2	112.8388	0.296	8	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,2|F<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.3750	0.000	2	112.8388	0.296	8	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.8835	0.586	2	112.8388	0.296	8	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|N<2>,2|H<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HN)(O[6]C[6])(H){2|H<1>,3|C<4>,3|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	111.6995	1.066	2	111.6995	1.136	2	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.6025	0.224	2	112.2811	0.112	7	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|S<2>,2|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.4600	0.044	2	112.2811	0.112	7	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){2|H<1>,3|C<4>,3|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	111.9477	0.088	3	112.2811	0.112	7	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]CH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]CH)(O[6]C[6])(H){1|H<1>,1|N<2>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.2480	1.205	2	112.4553	0.321	6	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]CH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]CH)(O[6]C[6])(H){1|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.5590	0.092	4	112.4553	0.321	6	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HO)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){2|C<4>,2|H<1>,4|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HO)(O[6]C[6])(H){1|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	112.9880	0.000	1	112.9880	0.000	1	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HS)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO){1|S<2>,2|C<4>,2|H<1>,3|O<2>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HS)(O[6]C[6])(H){1|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6,6])(CH3)(OC){1|H<1>,2|C<4>}	113.0410	0.000	1	113.0410	0.000	1	112.7749	0.430	57	112.7943	0.455	62	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|O<1>,1|O<2>,2|H<1>,5|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3){1|O<2>,2|C<4>,2|H<1>}	116.4230	0.000	2	116.4230	0.000	2	115.2096	1.206	14	115.2096	1.206	14	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC){2|H<1>,3|C<4>,3|O<2>}	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HO)(O[6]C[6])(H){1|C<2>,2|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CH3)2{2|C<4>,3|H<1>}	113.9855	0.040	2	113.9855	0.002	2	115.2096	1.206	14	115.2096	1.206	14	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC){1|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)2{2|C<4>,3|H<1>}	113.5395	0.315	2	113.5395	0.099	2	115.2096	1.206	14	115.2096	1.206	14	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC){1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)2{2|C<4>,3|H<1>}	114.7115	0.173	2	114.7115	0.030	2	115.2096	1.206	14	115.2096	1.206	14	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HS)(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC){1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){1|S<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HS)(O[6]C[6,6])(CH3)2{2|C<4>,3|H<1>}	115.9360	0.269	6	115.9360	0.073	6	115.2096	1.206	14	115.2096	1.206	14	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:3:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){1|C<4>,3|C<3>,6|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6,6])(H){1|Cl<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	115.6850	0.000	1	115.6850	0.000	1	114.6647	0.641	7	114.6647	0.641	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:1:	4:3:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HO)(C[6a]C[6a]2)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6,6]HO)(C[6a]C[6a]2)(O[6]C[6,6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	114.4947	0.725	6	114.4947	0.526	6	114.6647	0.641	7	114.6647	0.641	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	2:3:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6]-2:C[6]-3:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(O[6]C[6])2	C[6](O[6]C[6,6])(C[6]O[6]O)(CC[6a]HO)(H)	O[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]CH){1|O<1>,2|H<1>,2|O<2>,3|C<4>}	C[6,6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(O[6]C[6])2{1|C<3>,4|C<4>,7|H<1>}	C[6](O[6]C[6,6])(C[6]O[6]O)(CC[6a]HO)(H){1|O<2>,2|C<4>}	113.4900	0.000	1	113.4900	0.000	1	113.4900	0.000	1	113.4900	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	3:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]HH)	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]HH){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6]C[6,6a]HH)(C[6]C[6]HH)(O[6]C[6,6])(O[6]C[6]){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	113.3778	0.693	4	113.3778	0.481	4	113.3778	0.481	4	113.3778	0.481	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[5,6]C[6]O[6])(C[6]C[6]HH)	C[6,6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[5,6]C[6]O[6])(C[6]C[6]HH){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH)(O[6]C[6])2{1|O<1>,1|O<2>,2|C<3>,2|C<4>,7|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.9490	0.382	2	113.9490	0.146	2	113.9490	0.146	2	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]HH){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(O[6]C[6])2{1|O<1>,4|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	115.3980	0.000	1	114.9030	0.490	2	114.9030	0.490	2	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]HH)	C[6,6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]O[6])(C[6]C[6]HH){2|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(O[6]C[6])2{1|C<3>,4|C<4>,7|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	114.4080	0.000	1	114.9030	0.490	2	114.9030	0.490	2	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH)	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2{3|C<4>,7|H<1>}	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2{2|C<4>,3|O<2>,6|H<1>}	114.2755	0.199	2	114.2755	0.039	2	114.2755	0.039	2	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2{1|C<3>,2|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.9535	0.465	2	113.9535	0.216	2	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]BrC)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|Br<1>,2|H<1>,6|C<4>}	C[6,6](C[6]C[6]BrC)(C[6]C[6]HH)(O[6]C[6])2{2|C<4>,8|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.6220	0.007	2	113.6220	0.000	2	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]BrH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|Br<1>,3|H<1>,5|C<4>}	C[6,6](C[6]C[6]BrH)(C[6]C[6]HH)(O[6]C[6])2{2|C<4>,8|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	114.0370	0.438	2	114.0370	0.192	2	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]CC)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|C<3>,2|H<1>,6|C<4>}	C[6,6](C[6]C[6]CC)(C[6]C[6]HH)(O[6]C[6])2{1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	114.2760	0.054	2	114.1518	0.116	6	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]CC)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|C<3>,2|H<1>,6|C<4>}	C[6,6](C[6]C[6]CC)(C[6]C[6]HH)(O[6]C[6])2{1|N<2>,2|C<4>,6|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.8600	0.168	2	114.1518	0.116	6	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]CC)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){2|C<3>,2|H<1>,5|C<4>}	C[6,6](C[6]C[6]CC)(C[6]C[6]HH)(O[6]C[6])2{1|O<1>,2|C<4>,6|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	114.3195	0.538	2	114.1518	0.116	6	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){4|C<4>,5|H<1>}	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6])2{4|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|H<1>,1|O<2>,3|C<4>}	114.2040	0.000	1	114.2040	0.000	1	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]FeH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|Fe<7>,3|C<4>,5|H<1>}	C[6,6](C[6]C[6]FeH)(C[6]C[6]HH)(O[6]C[6])2{3|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|Fe<7>,1|O<2>,3|C<4>}	112.8195	0.349	2	113.2635	0.310	4	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6,6](C[6]C[6]FeH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|Fe<7>,3|C<4>,5|H<1>}	C[6,6](C[6]C[6]FeH)(C[6]C[6]HH)(O[6]C[6])2{3|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.7075	0.141	2	113.2635	0.310	4	113.8467	0.260	17	113.9847	0.319	23	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(OH){4|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	113.7060	0.000	1	113.7060	0.000	1	113.7060	0.000	1	114.8037	1.033	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){3|C<4>,6|H<1>}	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2{2|S<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CHHO)(H){1|O<2>,2|C<4>,2|S<2>}	115.0430	1.357	3	115.0430	1.843	3	114.9409	0.987	8	114.8037	1.033	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){3|C<4>,6|H<1>}	C[6,6](C[6]C[6,6]HH)(C[6]C[6]HH)(O[6]C[6])2{2|S<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	115.1080	0.859	3	115.1080	0.739	3	114.9409	0.987	8	114.8037	1.033	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](C[6]C[6]HH)2(O[6]C[5,6])(O[6]C[6])	C[6](C[6]C[6]ClH)(O[6]C[6,6])(CCHH)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|Cl<1>,3|C<4>,5|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[5,6])(O[6]C[6]){2|O<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6]ClH)(O[6]C[6,6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	115.3450	0.000	1	115.3450	0.000	1	114.9409	0.987	8	114.8037	1.033	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6,6](C[6]C[6]HH)2(O[6]C[5,6])(O[6]C[6])	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[5,6])(O[6]C[6]){2|O<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|H<1>,2|C<4>,2|O<2>}	113.7290	0.000	1	113.7290	0.000	1	114.9409	0.987	8	114.8037	1.033	9	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(O[6]C[6])(OH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3)	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CC){1|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]CH)(O[6]C[6])(OH){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3){1|O<2>,2|C<4>,2|H<1>}	118.3220	0.000	1	118.3220	0.000	1	118.3220	0.000	1	118.3220	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:2:	4:3:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:O-2:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]C[6a]H)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]C[6a]H){2|C<3>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(OH){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6,6])(H){2|C<3>,2|O<2>,4|C<4>,4|H<1>}	115.1100	0.000	1	115.1100	0.000	1	115.1100	0.000	1	115.1100	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	3:4:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6a]C[6]H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6a]C[6]H){1|S<4>,2|C<3>,3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(CH3){1|C<3>,4|C<4>,5|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6,6])(H){2|C<3>,3|C<4>,4|H<1>}	114.6442	0.197	4	114.6442	0.039	4	114.6442	0.039	4	114.6442	0.039	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[3x6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[3x6]HH)	C[6,6](C[6,6]C[3x6]HH)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[3x6]C[3x6]C[6,6]C[6])(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[3x6]HH){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]HH)(C[6]C[6]HH)(O[6]C[6])(CH3){1|O<1>,2|C<4>,3|H<1>}	C[6](C[3x6]C[3x6]C[6,6]C[6])(O[6]C[6,6])(H)2{2|C<3>,3|H<1>,5|C<4>}	114.0100	0.000	1	114.0100	0.000	1	114.0100	0.000	1	114.1865	0.062	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6,6a]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH){1|C<3>,1|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6,6a]HH)(O[6]C[6])(CH3){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(H)2{1|C<3>,4|C<4>}	114.3630	0.000	1	114.3630	0.000	1	114.3630	0.000	1	114.1865	0.062	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:3:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6,6]HH)(O[6]C[6])(CH3){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H){2|H<1>,3|C<4>}	115.0410	0.000	1	115.0410	0.000	1	115.0410	0.000	1	115.0410	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:3:	C[6,6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[5,6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CH3)(CCH)	O[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]CC){3|C<4>,5|H<1>}	C[6,6](C[3x6]C[6,6]2H)(C[6]C[5,6]HH)(O[6]C[6])(CH3){1|C<3>,2|H<1>,2|O<2>,5|C<4>}	C[6](C[6]C[6,6]HH)(O[6]C[6,6])(CH3)(CCH){1|H<1>,1|O<2>,3|C<4>}	118.4280	0.000	1	118.4280	0.000	1	118.4280	0.000	1	119.6446	0.582	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:3:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH){1|H<1>,1|O<2>,3|C<4>}	120.7780	0.000	1	119.9162	0.529	4	119.8473	0.353	6	119.6446	0.582	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:3:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3){1|C<3>,4|H<1>,5|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH){2|H<1>,3|C<4>}	119.6290	0.546	3	119.9162	0.529	4	119.8473	0.353	6	119.6446	0.582	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:3:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(O[6]C[6])(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>,5|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH){1|O<1>,3|C<4>}	119.9550	0.000	1	119.9550	0.000	1	119.8473	0.353	6	119.6446	0.582	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:3:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]2H)(C[6]C[5,6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[5,6]HH)(O[6]C[6])(CH3){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(CCH){2|H<1>,3|C<4>}	119.4640	0.000	1	119.4640	0.000	1	119.8473	0.353	6	119.6446	0.582	7	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[5,6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(CH3)2	O[6](C[6,6]C[5,6,6]C[6]C)(C[6]C[6]CC){3|C<4>,5|H<1>}	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(O[6]C[6])(CH3){3|H<1>,7|C<4>}	C[6](C[6]C[5,6]HH)(O[6]C[6,6])(CH3)2{1|H<1>,4|C<4>}	119.6185	0.721	2	119.6185	0.519	2	119.6185	0.519	2	120.3603	0.836	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(CH3)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3){4|H<1>,6|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHO)(CH3){2|H<1>,3|C<4>}	120.2990	0.000	1	120.2990	0.000	1	120.7313	0.670	4	120.3603	0.836	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(CH3)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){3|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3){4|H<1>,6|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(CH3){2|H<1>,3|C<4>}	119.7920	0.000	1	119.7920	0.000	1	120.7313	0.670	4	120.3603	0.836	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:2:4:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC){1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3){4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(CH3){2|H<1>,3|C<4>}	121.4170	0.000	2	121.4170	0.000	2	120.7313	0.670	4	120.3603	0.836	6	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[3]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[3]C[6]H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[3]C[3]O[3]H)(C[6]C[6]HH)(O[6]C[6,6])(H)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[3]C[6]H){2|O<2>,3|C<4>,6|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3){3|C<4>,5|H<1>}	C[6](C[3]C[3]O[3]H)(C[6]C[6]HH)(O[6]C[6,6])(H){3|H<1>,4|C<4>}	113.6650	0.000	1	113.6650	0.000	1	113.6650	0.000	1	113.6650	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:2:4:	4:4:2:4:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:C[6]-4:O[6]-2:C-4:	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]2C)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6,6])(CH3)	O[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]2C){3|C<4>,3|O<2>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(CH3){4|C<4>,4|H<1>}	C[6](C[6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6,6])(CH3){4|H<1>,5|C<4>}	119.3200	0.386	2	119.3200	0.149	2	119.3200	0.149	2	119.3200	0.149	2	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:3:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-3:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]3)(C[6]C[6]HH)	C[6,6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]3)(C[6]C[6]HH){2|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6]){2|C<3>,3|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|C<3>,3|C<4>}	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:4:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]HH)	C[6,6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[5,6]HO)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]HH){2|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]O[6])(C[6]C[5,6]HO)(C[6]C[6]HH)(O[6]C[6]){1|Si<4>,2|C<4>,2|O<2>,3|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{2|H<1>,3|C<4>}	118.1450	0.000	1	118.1450	0.000	1	118.1450	0.000	1	115.9360	3.696	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:4:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]3)(C[6]C[6]HH)	C[6,6](C[6]C[5]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]3)(C[6]C[6]HH){5|C<4>,6|H<1>}	C[6,6](C[6]C[5]C[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6]){2|O<2>,3|C<4>,8|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{2|H<1>,3|C<4>}	115.0230	0.000	1	115.0230	0.000	1	114.8315	0.073	2	115.9360	3.696	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:4:2:	4:2:1:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6,6]C[6]3)(C[6]C[6]HH)	C[6,6](C[6]C[6]HH)2(C[6]N[6]HH)(O[6]C[6])	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2	O[6](C[6,6]C[6]3)(C[6]C[6]HH){1|N<3>,2|C<4>,8|H<1>}	C[6,6](C[6]C[6]HH)2(C[6]N[6]HH)(O[6]C[6]){1|C<3>,1|C<4>,1|O<2>,1|S<4>,5|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6,6])(H)2{1|S<4>,3|C<4>}	114.6400	0.000	1	114.6400	0.000	1	114.8315	0.073	2	115.9360	3.696	3	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:4:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]3)(C[6]C[6]CH)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(C[6]C[6]HO)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H)	O[6](C[6,6]C[6]3)(C[6]C[6]CH){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(C[6]C[6]HO)(O[6]C[6]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCCO)(H){2|H<1>,3|C<4>}	115.9385	0.726	2	115.9385	0.527	2	115.7050	0.439	4	115.7050	0.439	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:4:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]3)(C[6]C[6]CH)	C[6,6](C[6]C[6]CH)2(C[6]C[6]HH)(O[6]C[6])	C[6](C[6]C[6]CH)(O[6]C[6,6])(CH3)(H)	O[6](C[6,6]C[6]3)(C[6]C[6]CH){5|H<1>,6|C<4>}	C[6,6](C[6]C[6]CH)2(C[6]C[6]HH)(O[6]C[6]){1|N<3>,3|C<4>,6|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(CH3)(H){1|H<1>,1|N<3>,3|C<4>}	116.0060	0.000	1	116.0060	0.000	1	115.7050	0.439	4	115.7050	0.439	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6,6]	C[6]	4:4:	4:4:4:2:	4:2:4:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6,6]C[6]3)(C[6]C[6]CH)	C[6,6](C[6]C[6]HH)2(C[6]N[6]HH)(O[6]C[6])	C[6](C[6]N[6]HH)(O[6]C[6,6])(CClHH)(H)	O[6](C[6,6]C[6]3)(C[6]C[6]CH){1|N<3>,2|C<4>,8|H<1>}	C[6,6](C[6]C[6]HH)2(C[6]N[6]HH)(O[6]C[6]){1|S<4>,3|C<4>,5|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6,6])(CClHH)(H){1|S<4>,3|C<4>}	114.9370	0.000	1	114.9370	0.000	1	115.7050	0.439	4	115.7050	0.439	4	112.9203	6.332	750	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[3x6]	4:4:	3:3:3:2:	4:4:2:2:	C[3x6]-4:C[6]-4:	N[5a,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	C[3x6]-4:C[3x6]-4:O[6]-2:O[6]-2:	O[6](C[3x6]C[3x6]2O[6])(C[6]N[5a,6]C[6a]2)	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)2(O[6]C[3x6])	C[3x6](C[3x6]C[6,6]2H)2(O[6]C[5a,6])(O[6]C[6])	O[6](C[3x6]C[3x6]2O[6])(C[6]N[5a,6]C[6a]2){1|N<2>,2|H<1>,4|C<4>,5|C<3>}	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)2(O[6]C[3x6]){1|O<2>,2|C<4>,4|H<1>,6|C<3>}	C[3x6](C[3x6]C[6,6]2H)2(O[6]C[5a,6])(O[6]C[6]){1|N<3>,2|C<4>,3|C<3>,8|H<1>}	120.0830	0.000	1	120.0830	0.000	1	120.0830	0.000	1	120.0830	0.000	1	120.0830	0.000	1	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	2:3:1:1:	2:2:2:2:	C[6,6]-4:C[6]-4:	O[6]-2:C[6]-3:H-1:H-1:	O[6]-2:O[6]-2:O[6]-2:O[6]-2:	O[6](C[6,6]O[6]3)(C[6]C[6]HH)	C[6](O[6]C[6,6])(C[6]C[6]C)(H)2	C[6,6](O[6]C[6])4	O[6](C[6,6]O[6]3)(C[6]C[6]HH){1|C<3>,3|C<4>}	C[6](O[6]C[6,6])(C[6]C[6]C)(H)2{2|H<1>,3|O<2>}	C[6,6](O[6]C[6])4{2|C<3>,8|H<1>}	113.3945	0.573	2	113.3945	0.329	2	113.3945	0.329	2	113.3945	0.329	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	3:2:1:1:	2:4:4:2:	C[6,6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6]-2:C[6]-4:C[6]-4:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2	C[6,6](O[6]C[6,6a])(C[6]C[6]HH)2(O[6]C[6])	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6a]HH){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6](O[6]C[6,6a])(C[6]C[6]HH)2(O[6]C[6]){1|C<4>,2|C<3>,6|H<1>}	113.1320	0.199	2	113.1320	0.040	2	113.1320	0.040	2	113.1320	0.040	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	3:3:2:1:	3:3:2:1:	C[6,6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]C[6a]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6,6])(H)	C[6,6](N[6,6]C[6,6a]2)(C[6]C[6]H)(O[6]C[6])(H)	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]C[6a]H){1|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6,6])(H){1|N<3>,4|H<1>,5|C<3>}	C[6,6](N[6,6]C[6,6a]2)(C[6]C[6]H)(O[6]C[6])(H){2|H<1>,5|C<3>}	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	110.6820	0.000	1	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	3:3:2:1:	4:4:4:2:	C[6]-4:C[6,6]-4:	C[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:C[6]-4:C[6]-4:O[6]-2:	O[6](C[6]C[5a,6]C[6a]H)(C[6,6]C[6]3)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O[6]C[6,6])(H)	C[6,6](C[6]C[5a,6]HH)(C[6]C[6]HH)2(O[6]C[6])	O[6](C[6]C[5a,6]C[6a]H)(C[6,6]C[6]3){2|C<4>,4|C<3>,6|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O[6]C[6,6])(H){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	C[6,6](C[6]C[5a,6]HH)(C[6]C[6]HH)2(O[6]C[6]){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	114.8770	0.000	1	114.8770	0.000	1	114.8770	0.000	1	114.8770	0.000	1	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	3:4:2:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]N[6a]C[6]H)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H)	C[6,6](C[6]C[6]HH)2(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]N[6a]C[6]H){2|C<3>,3|C<4>,6|H<1>}	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6,6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[6])2{1|N<3>,3|C<4>,6|H<1>}	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	2:2:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:O[6]-2:O[6]-2:	O[6](C[6,6]O[6]3)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	C[6,6](O[6]C[6])4	O[6](C[6,6]O[6]3)(C[6]C[6]HH){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{2|H<1>,3|O<2>}	C[6,6](O[6]C[6])4{2|C<4>,8|H<1>}	112.9955	0.139	2	112.9955	0.019	2	112.9955	0.019	2	113.2100	0.267	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	2:2:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:S[6]-2:S[6]-2:	O[6](C[6,6]O[6]S[6]2)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2	C[6,6](O[6]C[6])2(S[6]C[6])2	O[6](C[6,6]O[6]S[6]2)(C[6]C[6]HH){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(H)2{1|O<2>,2|H<1>,2|S<2>}	C[6,6](O[6]C[6])2(S[6]C[6])2{2|C<4>,8|H<1>}	113.9780	0.345	2	113.9780	0.119	2	113.9780	0.119	2	113.2100	0.267	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	2:2:2:2:	C[6]-4:C[6,6]-4:	C[3,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:O[6]-2:O[6]-2:	O[6](C[6]C[3,6]HH)(C[6,6]O[6]3)	C[6](C[3,6]C[3]2C[6])(O[6]C[6,6])(H)2	C[6,6](O[6]C[6])4	O[6](C[6]C[3,6]HH)(C[6,6]O[6]3){5|C<4>}	C[6](C[3,6]C[3]2C[6])(O[6]C[6,6])(H)2{3|O<2>,6|H<1>}	C[6,6](O[6]C[6])4{2|C<4>,8|H<1>}	112.9333	0.223	4	112.9333	0.050	4	112.9333	0.050	4	113.2100	0.267	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	4:2:2:3:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH)	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CCH)	O[6](C[6,6]C[6,6]O[6]C)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]O[6]HH)(O[6]C[6,6])(H)2{1|C<3>,1|C<4>,1|O<2>}	C[6,6](C[6,6]O[6]2C)(O[6]C[6])2(CCH){2|C<4>,4|H<1>}	112.8070	0.268	4	112.8070	0.072	4	112.8070	0.072	4	113.3584	1.169	10	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	4:2:2:3:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O[6]-2:O[6]-2:N-3:	O[6](C[6,6]C[6,6]O[6]N)(C[6]C[6]HH)	C[6](C[6]N[6,6]HH)(O[6]C[6,6])(H)2	C[6,6](C[6,6]N[6,6]HH)(O[6]C[6])2(NHH)	O[6](C[6,6]C[6,6]O[6]N)(C[6]C[6]HH){1|C<4>,1|N<4>,4|H<1>}	C[6](C[6]N[6,6]HH)(O[6]C[6,6])(H)2{1|N<3>,1|O<2>,3|C<4>}	C[6,6](C[6,6]N[6,6]HH)(O[6]C[6])2(NHH){3|C<4>,4|H<1>}	113.7260	1.287	6	113.7260	1.656	6	113.7260	1.656	6	113.3584	1.169	10	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH)	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2	C[6,6](C[6]C[6]HH)2(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2{1|O<2>,4|C<4>,6|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[6])2{2|C<4>,8|H<1>}	114.0703	0.709	4	114.1863	0.362	16	114.1863	0.362	16	114.0941	0.387	21	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH)	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2	C[6,6](C[6]C[6]HH)2(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2{2|C<4>,3|O<2>,6|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[6])2{1|N<3>,4|H<1>,5|C<4>}	114.0310	0.130	4	114.1863	0.362	16	114.1863	0.362	16	114.0941	0.387	21	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH)	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2	C[6,6](C[6]C[6]HH)2(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6,6]HH){4|H<1>,5|C<4>}	C[6](C[6,6]C[6]3)(O[6]C[6,6])(H)2{2|C<4>,3|O<2>,6|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[6])2{2|C<4>,8|H<1>}	114.3220	0.714	8	114.1863	0.362	16	114.1863	0.362	16	114.0941	0.387	21	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2	C[6,6](C[6]C[6]HH)2(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){4|H<1>,5|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6,6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[6])2{2|C<4>,8|H<1>}	114.0592	0.359	4	114.0592	0.129	4	113.7992	0.435	5	114.0941	0.387	21	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:1:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH)	C[6](C[6]C[6a]O[6]C)(O[6]C[6,6])(H)2	C[6,6](C[6]C[6]HH)2(O[6]C[6])(O[6]O[6])	O[6](C[6,6]C[6]2O[6])(C[6]C[6]HH){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6a]O[6]C)(O[6]C[6,6])(H)2{1|O<2>,2|C<3>,2|C<4>}	C[6,6](C[6]C[6]HH)2(O[6]C[6])(O[6]O[6]){2|C<4>,6|H<1>}	112.7590	0.000	1	112.7590	0.000	1	113.7992	0.435	5	114.0941	0.387	21	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:2:1:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[5,5,6]-4:O[6]-2:O-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,5,6]HO)	C[6](C[5,5,6]C[5,5,6]C[5]2)(O[6]C[6,6])(OC)(H)	C[6,6](C[6,6]C[5,5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,5,6]HO){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5,5,6]C[5,5,6]C[5]2)(O[6]C[6,6])(OC)(H){1|C<3>,1|N<3>,2|O<2>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[5,5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|H<1>,2|C<4>,3|O<2>}	111.5290	0.000	2	111.5790	0.003	4	111.5790	0.003	4	112.1910	1.875	5	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:2:1:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[5,5,6]-4:O[6]-2:O-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,5,6]HO)	C[6](C[5,5,6]C[5,5,6]C[5]2)(O[6]C[6,6])(OC)(H)	C[6,6](C[6,6]C[5,5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,5,6]HO){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5,5,6]C[5,5,6]C[5]2)(O[6]C[6,6])(OC)(H){2|C<4>,2|O<2>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[5,5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|H<1>,2|C<4>,3|O<2>}	111.6290	0.000	2	111.5790	0.003	4	111.5790	0.003	4	112.1910	1.875	5	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:2:1:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:O[6]-2:O-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6,6])(OC)(H)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]HO){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6,6])(OC)(H){1|O<2>,1|P<4>,1|S<4>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>}	114.6390	0.000	1	114.6390	0.000	1	114.6390	0.000	1	112.1910	1.875	5	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:3:1:	4:3:2:1:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C[6]-3:H-1:	C[6,6]-4:C[6]-3:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2H)	C[6](C[6]C[6,6]C[6]H)(O[6]C[6,6])(C[6]C[6]H)(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2H){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]C[6]H)(O[6]C[6,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<3>,6|C<4>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(O[6]C[6])(H){2|C<3>,3|C<4>,3|H<1>}	110.7750	0.000	1	110.7750	0.000	1	110.7750	0.000	1	110.7750	0.000	1	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:3:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-3:H-1:	C[5,6,6]-4:C[6]-4:O[6]-2:O-2:	O[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[5,6]CH)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(O[6]C[6,6])(CC[6a]O)(H)	C[6,6](C[5,6,6]C[5,6]C[5]C[6])(C[6]C[6]HH)(O[6]C[6])(OH)	O[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[5,6]CH){2|H<1>,3|C<3>,3|C<4>}	C[6](C[5,6]C[5,6a]C[5,6]C[5])(O[6]C[6,6])(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C[6,6](C[5,6,6]C[5,6]C[5]C[6])(C[6]C[6]HH)(O[6]C[6])(OH){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	120.3635	0.161	2	120.3635	0.026	2	120.3635	0.026	2	120.3635	0.026	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	3:3:2:1:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	N[6,6]-3:C[6]-3:O[6]-2:H-1:	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H)	C[6,6](N[6,6]C[6]2)(C[6]C[6]C)(O[6]C[6])(H)	O[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]CH){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCHH)(H){1|C<3>,1|N<3>,3|H<1>}	C[6,6](N[6,6]C[6]2)(C[6]C[6]C)(O[6]C[6])(H){3|C<4>,6|H<1>}	111.8480	0.182	2	111.8480	0.033	2	111.8480	0.033	2	111.8480	0.033	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:2:2:1:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6,6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC3)(H)	C[6,6](C[6,6]C[6]2C)(O[6]C[6])2(H)	O[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]CH){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6,6](C[6,6]C[6]2C)(O[6]C[6])2(H){1|O<1>,3|C<4>,5|H<1>}	111.5760	0.000	1	111.5760	0.000	1	111.5760	0.000	1	111.5760	0.000	1	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:3:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C[6]-3:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(H)	C[6,6](C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6,6])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6,6](C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])2{4|C<4>,5|H<1>}	113.9613	1.471	3	113.9613	2.164	3	114.1886	0.802	8	114.1886	0.802	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:3:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C[6]-3:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H)	C[6,6](C[6]C[6]HO)(C[6]C[6]H)(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6,6](C[6]C[6]HO)(C[6]C[6]H)(O[6]C[6])2{1|O<2>,4|C<4>,4|H<1>}	114.3320	0.000	1	114.3320	0.000	1	114.1886	0.802	8	114.1886	0.802	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:3:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C[6]-3:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H)	C[6,6](C[6]C[6]HO)(C[6]C[6]H)(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6,6](C[6]C[6]HO)(C[6]C[6]H)(O[6]C[6])2{1|O<2>,4|C<4>,4|H<1>}	113.6540	0.000	1	113.6540	0.000	1	114.1886	0.802	8	114.1886	0.802	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:3:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C[6]-3:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHO)(H)	C[6,6](C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6,6](C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])2{4|C<4>,5|H<1>}	114.6010	0.000	1	114.6010	0.000	1	114.1886	0.802	8	114.1886	0.802	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:3:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C[6]-3:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H)	C[6,6](C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6,6](C[6]C[6]HH)(C[6]C[6]H)(O[6]C[6])2{4|C<4>,5|H<1>}	114.5190	0.660	2	114.5190	0.436	2	114.1886	0.802	8	114.1886	0.802	8	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6])(CCHH)(H)	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH){2|C<4>,2|O<2>,4|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6])(CCHH)(H){1|Si<4>,1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6,6](C[6,6]C[5,6]O[6]H)(C[6]O[6]HH)(O[6]C[6])(H){1|Si<4>,1|O<2>,2|C<4>,2|H<1>}	112.2920	0.000	1	112.2920	0.000	1	112.2920	0.000	1	112.2920	0.000	1	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(H)	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){4|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CC[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6]C[6]CH)(C[6]C[6]HH)(O[6]C[6])2{4|C<4>,6|H<1>}	113.1180	0.000	1	113.1180	0.000	1	113.1295	0.000	2	113.1295	0.000	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:C[6]-4:O[6]-2:O[6]-2:	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H)	C[6,6](C[6]C[6]HH)2(O[6]C[6])2	O[6](C[6,6]C[6]2O[6])(C[6]C[6]CH){3|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6,6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6,6](C[6]C[6]HH)2(O[6]C[6])2{1|N<3>,3|C<4>,6|H<1>}	113.1410	0.000	1	113.1410	0.000	1	113.1295	0.000	2	113.1295	0.000	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:2:4:4:	3:4:2:1:	C[6,6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3)	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCHH)(CH3){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,2|H<1>,6|C<4>}	115.6340	0.000	2	115.6340	0.000	2	115.6340	0.000	2	115.6340	0.000	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:3:2:1:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:C[6,6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]C[6a]H)	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(O[6]C[6,6])(H)	C[6,6](C[6]C[6,6a]CC)(C[6,6]C[6]2H)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]C[6a]H){1|H<1>,4|C<4>,5|C<3>}	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(O[6]C[6,6])(H){2|C<3>,2|C<4>,2|N<3>,2|O<1>,5|H<1>}	C[6,6](C[6]C[6,6a]CC)(C[6,6]C[6]2H)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	113.6005	0.049	2	113.6005	0.002	2	113.5583	0.007	3	113.5583	0.007	3	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:3:2:1:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:C[6,6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]C[6a]H)	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(O[6]C[6,6])(H)	C[6,6](C[6]C[6,6a]CH)(C[6,6]C[6]2H)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]C[6a]H){2|H<1>,3|C<4>,5|C<3>}	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(O[6]C[6,6])(H){2|C<3>,2|C<4>,2|N<3>,2|O<1>,5|H<1>}	C[6,6](C[6]C[6,6a]CH)(C[6,6]C[6]2H)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	113.4740	0.000	1	113.4740	0.000	1	113.5583	0.007	3	113.5583	0.007	3	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:3:2:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[5,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:O-2:	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[5,6]C[6a]H)	C[6](C[5,6]C[5,6]C[5]C)(C[6a]C[6a]2)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(OC)	O[6](C[6,6]C[6,6]C[6]O)(C[6]C[5,6]C[6a]H){1|C<2>,3|C<3>,3|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]C)(C[6a]C[6a]2)(O[6]C[6,6])(H){1|C<2>,1|N<2>,1|N<3>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(O[6]C[6])(OC){1|C<2>,2|C<3>,2|C<4>,5|H<1>}	114.8840	0.000	1	114.8840	0.000	1	114.8840	0.000	1	114.3635	0.542	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:3:2:1:	4:4:2:2:	C[6,6]-4:C[6]-4:	C[6]-4:C[5a]-3:O[6]-2:H-1:	C[3x6]-4:C[6]-4:O[6]-2:O-2:	O[6](C[6,6]C[3x6]C[6]O)(C[6]C[5a]C[6]H)	C[6](C[6]C[6,6]HH)(C[5a]C[5a]2)(O[6]C[6,6])(H)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HO)(O[6]C[6])(OH)	O[6](C[6,6]C[3x6]C[6]O)(C[6]C[5a]C[6]H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(C[5a]C[5a]2)(O[6]C[6,6])(H){1|C<3>,2|H<1>,2|O<2>,4|C<4>}	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HO)(O[6]C[6])(OH){1|C<3>,3|H<1>,6|C<4>}	113.8430	0.000	1	113.8430	0.000	1	113.8430	0.000	1	114.3635	0.542	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6,6]	4:4:	4:4:2:1:	4:4:2:1:	C[6,6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2H)	C[6](C[6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H)	O[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]2H){2|O<2>,4|C<4>,5|H<1>}	C[6](C[6]C[6]O[6]C)(C[6]C[6]HH)(O[6]C[6,6])(H){1|O<2>,4|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(O[6]C[6])(H){3|C<4>,5|H<1>}	111.6250	0.905	2	111.6250	0.819	2	111.6250	0.819	2	111.6250	0.819	2	113.6369	2.574	77	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	2:2:4:1:	2:2:4:1:	C[6]-4:C[6]-4:	O[6]-2:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]O[6]CH)2	C[6](O[6]C[6])2(CH3)(H)	C[6](O[6]C[6])2(CH3)(H)	O[6](C[6]O[6]CH)2{1|C<4>}	C[6](O[6]C[6])2(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	110.5985	0.655	13	110.5985	0.429	13	110.5985	0.429	13	110.5985	0.429	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-3:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]HH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]C[5])(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>}	C[6](C[5,6]C[5,6]C[5])(O[6]C[6])(H)2{1|H<1>,1|O<2>,5|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	115.7880	0.000	1	115.7880	0.000	1	115.7880	0.000	1	114.0803	0.586	21	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-3:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>}	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(H)2{1|O<2>,2|H<1>,4|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,3|H<1>}	114.4811	0.313	7	114.4811	0.098	7	114.4811	0.098	7	114.0803	0.586	21	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6a]HH)(C[6]O[6]CC)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](O[6]C[6,6a])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6a]HH)(C[6]O[6]CC){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|Br<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](O[6]C[6,6a])(O[6]C[6])(CH3)2{2|C<3>,2|H<1>}	114.5810	0.000	1	113.6625	0.233	10	113.6625	0.233	10	114.0803	0.586	21	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6a]HH)(C[6]O[6]CC)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](O[6]C[6,6a])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6a]HH)(C[6]O[6]CC){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](O[6]C[6,6a])(O[6]C[6])(CH3)2{2|C<3>,2|H<1>}	113.5823	0.402	8	113.6625	0.233	10	113.6625	0.233	10	114.0803	0.586	21	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6a]HH)(C[6]O[6]CC)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](O[6]C[6,6a])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6a]HH)(C[6]O[6]CC){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|O<2>,2|C<3>,3|C<4>}	C[6](O[6]C[6,6a])(O[6]C[6])(CH3)2{2|C<3>,2|H<1>}	113.3860	0.000	1	113.6625	0.233	10	113.6625	0.233	10	114.0803	0.586	21	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	115.1010	0.000	1	115.1010	0.000	1	113.9683	1.601	3	114.0803	0.586	21	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]O)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<4>,1|O<1>}	C[6](C[6]C[6]O)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	113.4020	1.130	2	113.4020	1.277	2	113.9683	1.601	3	114.0803	0.586	21	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]HH)(C[6]N[6]HH)	C[6](C[5a,6]C[5a,6]C[5a])(O[6]C[6])(H)2	C[6](N[6]C[5a,6]C)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]HH)(C[6]N[6]HH){1|C<4>,2|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(O[6]C[6])(H)2{1|C<4>,1|N<2>,2|H<1>,2|N<3>}	C[6](N[6]C[5a,6]C)(O[6]C[6])(H)2{1|C<3>,1|N<3>,2|H<1>}	111.0610	0.487	7	111.0610	0.237	7	111.0610	0.237	7	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]HH)(C[6]C[6]HH){1|C<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{3|C<3>,3|H<1>}	C[6](C[6]C[6,6a]C)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	109.6050	0.000	1	109.6050	0.000	1	109.6050	0.000	1	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]C)(O[6]C[6])(H)2	C[6](C[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{3|C<3>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|O<1>,2|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|O<1>,2|H<1>}	111.2785	0.668	2	111.2785	0.447	2	110.1905	4.361	4	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]O)(O[6]C[6])(H)2	C[6](C[6]N[6]O)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,2|O<1>}	C[6](C[6]N[6]O)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	C[6](C[6]N[6]O)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	111.0900	0.000	1	111.0900	0.000	1	110.1905	4.361	4	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]H)(O[6]C[6])(H)2	C[6](C[6]O[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<2>,2|H<1>}	C[6](C[6]O[6]H)(O[6]C[6])(H)2{1|C<3>,2|H<1>}	C[6](C[6]O[6]H)(O[6]C[6])(H)2{1|C<3>,2|H<1>}	107.1150	0.000	1	107.1150	0.000	1	110.1905	4.361	4	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[5,6]-3:O[6]-2:H-1:H-1:	N[5,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]N[5,6]HH)2	C[6](N[5,6]C[4,5,5,6]C[5])(O[6]C[6])(H)2	C[6](N[5,6]C[4,5,5,6]C[5])(O[6]C[6])(H)2	O[6](C[6]N[5,6]HH)2{1|C<4>,2|C<3>}	C[6](N[5,6]C[4,5,5,6]C[5])(O[6]C[6])(H)2{1|O<1>,2|C<4>,2|H<1>,2|N<3>}	C[6](N[5,6]C[4,5,5,6]C[5])(O[6]C[6])(H)2{1|O<1>,2|C<4>,2|H<1>,2|N<3>}	110.0520	0.007	2	110.0520	0.000	2	110.1579	0.328	11	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[5,6]-3:O[6]-2:H-1:H-1:	N[5,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]N[5,6]HH)2	C[6](N[5,6]C[5,5,6,6]C[5])(O[6]C[6])(H)2	C[6](N[5,6]C[5,5,6,6]C[5])(O[6]C[6])(H)2	O[6](C[6]N[5,6]HH)2{1|C<4>,2|C<3>}	C[6](N[5,6]C[5,5,6,6]C[5])(O[6]C[6])(H)2{1|O<1>,2|C<4>,2|H<1>,2|N<3>}	C[6](N[5,6]C[5,5,6,6]C[5])(O[6]C[6])(H)2{1|O<1>,2|C<4>,2|H<1>,2|N<3>}	110.2277	0.733	3	110.2277	0.537	3	110.1579	0.328	11	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[5,6]-3:O[6]-2:H-1:H-1:	N[5,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]N[5,6]HH)2	C[6](N[5,6]C[5,5,6]C[5])(O[6]C[6])(H)2	C[6](N[5,6]C[5,5,6]C[5])(O[6]C[6])(H)2	O[6](C[6]N[5,6]HH)2{1|C<4>,2|C<3>}	C[6](N[5,6]C[5,5,6]C[5])(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<1>,2|H<1>,2|N<3>}	C[6](N[5,6]C[5,5,6]C[5])(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<1>,2|H<1>,2|N<3>}	110.1583	0.659	6	110.1583	0.434	6	110.1579	0.328	11	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[6,6]-3:O[6]-2:H-1:H-1:	N[6,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]N[6,6]HH)2	C[6](N[6,6]C[6,6]S[6])(O[6]C[6])(H)2	C[6](N[6,6]C[6,6]C[6])(O[6]C[6])(H)2	O[6](C[6]N[6,6]HH)2{1|S<4>,2|C<4>}	C[6](N[6,6]C[6,6]S[6])(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	C[6](N[6,6]C[6,6]C[6])(O[6]C[6])(H)2{1|C<4>,1|N<3>,6|H<1>}	111.0830	0.000	1	111.0830	0.000	1	111.0830	0.000	1	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[6]-3:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]N[6]HH)2	C[6](N[6]C[6]C)(O[6]C[6])(H)2	C[6](N[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]N[6]HH)2{1|C<3>,2|C<4>}	C[6](N[6]C[6]C)(O[6]C[6])(H)2{1|N<2>,1|N<3>,2|H<1>}	C[6](N[6]C[6]C)(O[6]C[6])(H)2{1|N<2>,1|N<3>,2|H<1>}	109.2477	0.382	4	109.3822	0.200	5	109.3822	0.200	5	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[6]-3:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]N[6]HH)2	C[6](N[6]C[6]C)(O[6]C[6])(H)2	C[6](N[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]N[6]HH)2{1|C<3>,2|C<4>}	C[6](N[6]C[6]C)(O[6]C[6])(H)2{1|N<3>,1|O<1>,2|H<1>}	C[6](N[6]C[6]C)(O[6]C[6])(H)2{1|N<3>,1|O<1>,2|H<1>}	109.9200	0.000	1	109.3822	0.200	5	109.3822	0.200	5	110.2595	1.006	29	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]HO)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C)(O[6]C[6])(OC[6a])(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]HO){3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C)(O[6]C[6])(OC[6a])(H){2|C<3>,2|H<1>}	112.4050	0.000	1	112.4050	0.000	1	112.4050	0.000	1	109.8185	4.301	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(O[6]C[6])(H){4|C<3>,4|H<1>}	110.5400	0.715	3	110.5400	0.511	3	110.5400	0.511	3	109.8185	4.301	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]N[6]C)(O[6]C[6])(H)2	C[6](C[6]N[6]C)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|N<2>,2|C<3>}	C[6](C[6]N[6]C)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]N[6]C)(O[6]C[6])(OC)(H){1|C<3>,2|H<1>}	107.4430	0.973	2	107.4430	0.947	2	107.4430	0.947	2	109.8185	4.301	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:3:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:N-3:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	C[6](C[6]C[6]C)(O[6]C[6])(NCS)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,2|C<3>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6]C)(O[6]C[6])(NCS)(H){2|C<3>,2|H<1>}	111.6240	0.000	1	111.6240	0.000	1	111.6240	0.000	1	111.6240	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]H)(O[6]C[6])(CCCO)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]H)(O[6]C[6])(CCCO)(H){2|C<3>,2|H<1>}	111.3130	0.000	1	111.3130	0.000	1	111.3130	0.000	1	111.8933	0.897	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]N[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](N[6]C[6,6a]S)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6,6a]HH)(C[6]N[6]CH){1|S<4>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(O[6]C[6])(CCHH)(H){2|C<3>,2|H<1>}	112.9860	0.000	1	112.9860	0.000	1	112.9860	0.000	1	111.8933	0.897	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]O)(O[6]C[6])(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6]O)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H){1|C<3>,4|H<1>}	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.8933	0.897	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:2:4:4:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6a]HH)(C[6]N[6]CC)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](N[6]C[6,6a]H)(O[6]C[6])(CH3)2	O[6](C[6]C[6,6a]HH)(C[6]N[6]CC){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6](N[6]C[6,6a]H)(O[6]C[6])(CH3)2{2|C<3>,2|H<1>}	113.4810	0.222	2	113.4810	0.049	2	113.4810	0.049	2	113.4810	0.049	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	N[6]-3:C[5]-4:O[6]-2:H-1:	O[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](N[6]C[6,6a]H)(C[5]C[5]2Mn)(O[6]C[6])(H)	O[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HH){1|Mn<8>,1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]H)(C[5]C[5]2Mn)(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	108.1420	0.000	1	108.1420	0.000	1	108.3743	0.041	3	108.3743	0.041	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	N[6]-3:C[5]-4:O[6]-2:H-1:	O[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](N[6]C[6,6a]H)(C[5]C[5]2Re)(O[6]C[6])(H)	O[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HH){1|Re<8>,1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]H)(C[5]C[5]2Re)(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	108.4905	0.040	2	108.4905	0.002	2	108.3743	0.041	3	108.3743	0.041	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3x6]-3:O[6]-2:H-1:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3x6]HH)(C[6]C[6,6]HH)	C[6](C[3x6]C[5x6]C[6,6])(O[6]C[6])(H)2	C[6](C[6,6]C[5x6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[3x6]HH)(C[6]C[6,6]HH){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3x6]C[5x6]C[6,6])(O[6]C[6])(H)2{1|C<3>,3|C<4>,3|H<1>}	C[6](C[6,6]C[5x6]C[6]H)(O[6]C[6])(H)2{2|C<3>,2|C<4>,4|H<1>}	111.4410	0.000	1	111.4410	0.000	1	111.4410	0.000	1	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6,6]C[5])(O[6]C[6])(H)2	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6,6]C[5])(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<3>,2|H<1>}	110.9150	0.000	1	110.9150	0.000	1	111.0737	0.217	3	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]N[5,6]N[5])(O[6]C[6])(H)2	C[6](C[6]N[5,6]C[6a]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[5,6]N[5,6]N[5])(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[5,6]C[6a]H)(O[6]C[6])(H)2{2|H<1>,4|C<3>}	111.1530	0.629	2	111.1530	0.396	2	111.0737	0.217	3	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]HH)(C[6]C[6]HH)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2	C[6](C[6]N[5a,6]C[6a]H)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]HH)(C[6]C[6]HH){1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C[6](C[6]N[5a,6]C[6a]H)(O[6]C[6])(H)2{1|N<2>,2|H<1>,3|C<3>}	111.2550	0.000	1	111.2550	0.000	1	110.6457	0.324	3	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]HH)(C[6]C[6]HH)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2	C[6](C[6]N[5a,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]HH)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2{1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]N[5a,6]HH)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	110.5540	0.000	1	110.5540	0.000	1	110.6457	0.324	3	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]HH)(C[6]C[6]HH)	C[6](C[5a,6]N[5a,6]N[5a])(O[6]C[6])(H)2	C[6](C[6]N[5a,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]HH)(C[6]C[6]HH){1|N<2>,1|N<3>,2|H<1>}	C[6](C[5a,6]N[5a,6]N[5a])(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]N[5a,6]HH)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	110.1280	0.000	1	110.1280	0.000	1	110.6457	0.324	3	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]C)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<3>,3|H<1>}	111.0177	0.440	3	111.0177	0.193	3	110.3531	1.502	8	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]S)(O[6]C[6])(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]S)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	111.0380	0.000	1	111.0380	0.000	1	110.3531	1.502	8	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6a]C[6])(O[6]C[6])(H)2	C[6](C[6]C[6a]C[6]O)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<2>,3|C<3>}	C[6](C[6]C[6a]C[6])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]O)(O[6]C[6])(H)2{2|H<1>,4|C<3>}	110.0200	0.000	1	110.0200	0.000	1	110.3531	1.502	8	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]O)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]O)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	109.5713	1.787	3	109.5713	3.194	3	110.3531	1.502	8	110.6283	0.961	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]HO)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(OH)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]HO){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(OH)(H){2|H<1>,4|C<3>}	113.0535	1.022	2	113.0463	0.522	3	113.0463	0.522	3	112.9475	0.387	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]HO)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(OH)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]HO){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(OH)(H){2|H<1>,4|C<3>}	113.0320	0.000	1	113.0463	0.522	3	113.0463	0.522	3	112.9475	0.387	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){2|C<3>,2|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H){2|C<3>,2|H<1>}	112.6510	0.000	1	112.6510	0.000	1	112.6510	0.000	1	112.9475	0.387	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCH)(H){2|H<1>,4|C<3>}	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	110.8735	1.946	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCC)(H){1|C<3>,3|H<1>}	111.8600	0.000	1	111.8600	0.000	1	111.8600	0.000	1	110.8735	1.946	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5a,6]HH)(C[6]C[6]CH)	C[6](C[5a,6]C[5a,6]N[5a])(O[6]C[6])(H)2	C[6](C[6]C[5a,6]CH)(O[6]C[6])(CCHO)(H)	O[6](C[6]C[5a,6]HH)(C[6]C[6]CH){1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(O[6]C[6])(H)2{1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[6](C[6]C[5a,6]CH)(O[6]C[6])(CCHO)(H){2|C<3>,2|H<1>}	112.5750	0.895	2	112.5750	0.801	2	112.5750	0.801	2	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCHH)(H){2|H<1>,4|C<3>}	111.5070	0.000	1	112.1127	1.681	3	111.1267	1.181	11	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCHH)(H){2|H<1>,4|C<3>}	112.4155	1.677	2	112.1127	1.681	3	111.1267	1.181	11	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CSeHH)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){1|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CSeHH)(H){2|H<1>,4|C<3>}	109.8200	0.000	1	109.8200	0.000	1	111.1267	1.181	11	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCCO)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCCO)(H){2|C<3>,2|H<1>}	110.7718	0.825	5	110.7718	0.680	5	111.1267	1.181	11	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCHH)(H){2|C<3>,2|H<1>}	110.7050	0.000	1	110.7050	0.000	1	111.1267	1.181	11	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)(H){2|C<3>,2|H<1>}	111.6720	0.000	1	111.6720	0.000	1	111.1267	1.181	11	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6])(O[6]C[6])(H)2	C[6](C[6]C[6a]C[6]O)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|O<2>,3|C<3>}	C[6](C[6]C[6a]C[6])(O[6]C[6])(H)2{1|H<1>,2|C<4>,3|C<3>}	C[6](C[6]C[6a]C[6]O)(O[6]C[6])(CCHH)(H){2|H<1>,4|C<3>}	109.6980	0.000	1	109.6980	0.000	1	109.6980	0.000	1	111.2316	1.438	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:H-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HH)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HH){1|N<3>,2|H<1>,3|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){1|N<2>,3|C<3>,4|H<1>}	111.5950	0.000	1	111.5950	0.000	1	111.5950	0.000	1	111.6068	0.186	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH){2|C<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]CC)(C[6a]C[6a]2)(O[6]C[6])(H){4|C<3>,4|H<1>}	111.8330	0.000	1	111.8330	0.000	1	111.6107	0.280	3	111.6068	0.186	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(O[6]C[6])(H){4|C<3>,4|H<1>}	111.4995	0.697	2	111.4995	0.485	2	111.6107	0.280	3	111.6068	0.186	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:1:1:	4:4:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:H-1:H-1:	C[6]-4:C-4:O[6]-2:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	C[6](C[6]C[6,6a]HH)(CC[6a]CO)(O[6]C[6])(H)	O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6a]HH)(CC[6a]CO)(O[6]C[6])(H){2|C<3>,2|H<1>}	111.1100	0.000	1	111.1100	0.000	1	111.1100	0.000	1	111.1100	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:N-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HN)(C[6]O[6]CH)	C[6](C[6]C[6]C)(O[6]C[6])(NS)(H)	C[6](O[6]C[6])2(CC3)(H)	O[6](C[6]C[6]HN)(C[6]O[6]CH){1|C<3>,1|C<4>}	C[6](C[6]C[6]C)(O[6]C[6])(NS)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](O[6]C[6])2(CC3)(H){1|C<3>,1|N<2>,2|H<1>}	112.0890	0.000	1	112.0890	0.000	1	112.0890	0.000	1	112.0890	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:O-2:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HO)2	C[6](C[6]N[6]C)(O[6]C[6])(OC)(H)	C[6](C[6]N[6]C)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HO)2{1|N<3>,2|C<3>}	C[6](C[6]N[6]C)(O[6]C[6])(OC)(H){1|Ni<4>,1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]N[6]C)(O[6]C[6])(OC)(H){1|Ni<4>,1|C<3>,1|H<1>,1|O<2>}	112.8935	0.439	2	112.8935	0.193	2	112.8935	0.193	2	112.8935	0.193	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:O-2:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[5a,6]HO)(C[6]C[6]CH)	C[6](C[5a,6]C[5a,6]N[5a])(O[6]C[6])(OC)(H)	C[6](C[6]C[5a,6]O)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5a,6]HO)(C[6]C[6]CH){1|C<3>,1|N<2>,1|O<1>}	C[6](C[5a,6]C[5a,6]N[5a])(O[6]C[6])(OC)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]O)(O[6]C[6])(CHHO)(H){1|H<1>,1|O<2>,2|C<3>}	115.6120	0.000	1	115.6120	0.000	1	115.6120	0.000	1	115.1945	0.349	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:O-2:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]O)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]H)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]O)(O[6]C[6])(OC[6a])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]H)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,2|O<2>}	114.7770	0.000	1	114.7770	0.000	1	114.7770	0.000	1	115.1945	0.349	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]O[6]H)(C[6]C[6,6]HH)	C[6](C[5a]C[5a]O[5a])(O[6]C[6])2(H)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	O[6](C[6]C[5a]O[6]H)(C[6]C[6,6]HH){1|C<3>,1|O<2>,3|C<4>}	C[6](C[5a]C[5a]O[5a])(O[6]C[6])2(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<3>,3|O<2>,7|H<1>}	111.1157	0.641	7	111.1157	0.411	7	111.1157	0.411	7	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)	C[6](C[5a]C[5a]O[5a])(O[6]C[6])2(H)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[5a]O[6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,3|C<4>}	C[6](C[5a]C[5a]O[5a])(O[6]C[6])2(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.2122	0.483	10	110.2122	0.233	10	110.2289	0.240	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)	C[6](C[5a]C[5a]O[5a])(O[6]C[6])2(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[5a]O[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6](C[5a]C[5a]O[5a])(O[6]C[6])2(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.7280	0.407	2	110.7280	0.166	2	110.2289	0.240	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)	C[6](C[5a]C[5a]S[5a])(O[6]C[6])2(H)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[5a]O[6]H)(C[6]C[6]HH){1|C<3>,1|S<2>,3|C<4>}	C[6](C[5a]C[5a]S[5a])(O[6]C[6])2(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	109.8130	0.072	2	109.8130	0.005	2	110.2289	0.240	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]HO)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]HO)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(OC[6])(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<3>}	112.1970	0.000	1	112.1970	0.000	1	111.9617	0.060	4	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]HO)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(OO)(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]HO)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(OO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<3>}	111.8833	0.230	3	111.8833	0.053	3	111.9617	0.060	4	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH)	C[6](C[6a]C[6a,6a]C[6a])(O[6]C[6])2(H)	C[6](C[5,6]C[5]2C[6])(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a,6a]C[6a])(O[6]C[6])2(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[5,6]C[5]2C[6])(O[6]C[6])(H)2{1|O<2>,3|C<3>,7|H<1>}	111.4308	1.193	4	111.4308	1.424	4	111.4308	1.424	4	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6a]C[6a,6a]C[6a])(O[6]C[6])2(H)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a,6a]C[6a])(O[6]C[6])2(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<3>,3|O<2>,7|H<1>}	111.0440	0.676	4	111.0440	0.458	4	110.8414	0.514	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	110.2920	0.000	1	111.4425	2.647	2	110.8414	0.514	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	112.5930	0.000	1	111.4425	2.647	2	110.8414	0.514	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<3>,1|C<4>,1|N<2>,6|H<1>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<3>,3|O<2>,7|H<1>}	110.1580	0.300	2	110.5899	0.181	8	110.8414	0.514	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,2|C<3>,2|F<1>,4|H<1>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<3>,3|O<2>,7|H<1>}	110.8960	0.167	2	110.5899	0.181	8	110.8414	0.514	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<3>,3|O<2>,7|H<1>}	110.6527	0.438	4	110.5899	0.181	8	110.8414	0.514	14	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])(O[6]O[6])(H)	C[6](C[6]O[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|H<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6])(O[6]O[6])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]O[6]CH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>}	110.9140	0.000	1	110.9140	0.000	1	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.3875	0.320	6	110.2876	0.110	8	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){2|C<4>,3|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	109.9880	0.139	2	110.2876	0.110	8	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|N<3>,2|C<3>,2|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	111.0655	1.477	2	111.0655	2.182	2	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<2>,1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.0245	0.398	2	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<2>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.3440	0.379	4	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	111.7505	0.605	2	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	111.1520	0.462	2	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.4820	1.001	2	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	109.9535	0.578	2	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.5232	0.470	10	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.6852	0.507	6	110.5815	0.376	30	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	109.8380	0.004	2	110.7382	1.286	4	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	111.6385	0.786	2	110.7382	1.286	4	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]N[6a])(O[6]C[6])2(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[6](C[6a]C[6a]N[6a])(O[6]C[6])2(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>}	110.3830	1.833	2	110.3830	3.359	2	110.5640	0.490	47	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:O[6]-2:S[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]N[6a])(O[6]C[6])(S[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]S[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[6](C[6a]C[6a]N[6a])(O[6]C[6])(S[6]C[6])(H){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|S<2>,3|H<1>}	112.9880	0.000	1	112.9880	0.000	1	112.9880	0.000	1	110.7237	0.649	91	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:O[6]-2:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]O[6]C)(C[6]C[6]HH)	C[6](C[5a]C[5a]2)(O[6]C[6])2(CBrHH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[5a]O[6]C)(C[6]C[6]HH){2|C<3>,3|C<4>}	C[6](C[5a]C[5a]2)(O[6]C[6])2(CBrHH){1|C<3>,1|N<2>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.9240	0.116	2	113.9240	0.013	2	114.0980	0.131	6	114.0980	0.131	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:O[6]-2:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]O[6]C)(C[6]C[6]HH)	C[6](C[5a]C[5a]2)(O[6]C[6])2(CH3)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[5a]O[6]C)(C[6]C[6]HH){2|C<3>,3|C<4>}	C[6](C[5a]C[5a]2)(O[6]C[6])2(CH3){1|C<3>,1|N<2>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	114.1850	0.429	4	114.1850	0.184	4	114.0980	0.131	6	114.0980	0.131	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:3:1:	3:3:2:4:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:C-3:H-1:	N[6]-3:C[6a]-3:O[6]-2:C-4:	O[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(O[6]C[6])(CH3)	O[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]CH){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(O[6]C[6])(CH3){3|H<1>,5|C<3>}	113.1890	0.000	1	113.1890	0.000	1	113.1890	0.000	1	113.1890	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]C)(O[6]C[6])(CCCH)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|C<3>,1|C<4>}	C[6](C[6]C[6]C)(O[6]C[6])(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	117.4740	0.000	1	117.4740	0.000	1	115.4660	8.064	2	115.4660	8.064	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]O)(O[6]C[6])(CC[5]HO)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|C<4>,1|O<1>}	C[6](C[6]C[6]O)(O[6]C[6])(CC[5]HO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	113.4580	0.000	1	113.4580	0.000	1	115.4660	8.064	2	115.4660	8.064	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]O)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]H)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]O)(O[6]C[6])(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(OC)(H){1|C<3>,1|C<4>,2|H<1>}	117.3190	0.000	1	117.3190	0.000	1	117.3190	0.000	1	117.3190	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]CH)(C[6]C[6]HH)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(CCCH)(H)	C[6](C[6]N[5a,6]CH)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]CH)(C[6]C[6]HH){1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	C[6](C[6]N[5a,6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>}	112.0895	1.262	2	112.0895	1.593	2	112.0895	1.593	2	111.7436	0.504	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-3:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]CH)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>}	111.6400	0.000	1	111.6400	0.000	1	111.6400	0.000	1	111.7436	0.504	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]CH)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CH3)(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]CH)(C[6]C[6]HH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>}	111.4760	0.000	1	111.4760	0.000	1	111.4760	0.000	1	111.7436	0.504	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]H)(O[6]C[6])(CCCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,3|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>}	111.4230	0.000	1	111.4230	0.000	1	111.4230	0.000	1	111.7436	0.504	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]CH)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CH3)(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6a]CH)(C[6]C[6]CH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CH3)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	114.6970	0.853	3	114.6970	0.728	3	114.6970	0.728	3	114.6970	0.728	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:C-4:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]CH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(O[6]C[6])(CCHH)(H)	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]CH){2|H<1>,4|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(O[6]C[6])(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.0900	0.000	2	114.1795	0.011	4	114.1795	0.011	4	114.1795	0.011	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:C-4:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]CH)	C[6](C[5a,6]C[5a,6a]C[5a,6])(O[6]C[6])(CCHH)(H)	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]CH){2|H<1>,4|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(O[6]C[6])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	114.2690	0.000	2	114.1795	0.011	4	114.1795	0.011	4	114.1795	0.011	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:1:	4:4:2:1:	C[6]-4:C[6]-4:	C[5a,6]-3:O[6]-2:C-4:H-1:	C[6]-4:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[5a,6]CH)(C[6]C[6]2H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(O[6]C[6])(CCHH)(H)	C[6](C[6]C[5a,6]HH)(C[6]C[6]2H)(O[6]C[6])(H)	O[6](C[6]C[5a,6]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(O[6]C[6])(CCHH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6]C[5a,6]HH)(C[6]C[6]2H)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	113.6920	0.000	2	113.6920	0.000	2	113.6920	0.000	2	113.6920	0.000	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	N[3,6]-3:O[6]-2:C-4:C-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[3,6]CC)(C[6]C[6]HH)	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN)	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2	O[6](C[6]N[3,6]CC)(C[6]C[6]HH){2|C<4>,2|H<1>}	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN){1|C<3>,1|C<4>,4|H<1>}	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<3>,1|N<3>,2|C<4>}	113.4400	0.187	2	113.4400	0.035	2	113.4400	0.035	2	113.4400	0.035	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:2:4:4:	3:2:4:4:	C[6]-4:C[6]-4:	C[6,6a]-3:O[6]-2:C-4:C-4:	N[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6a]CC)(C[6]N[6]CC)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CH3)2	C[6](N[6]C[6,6a]O)(O[6]C[6])(CH3)2	O[6](C[6]C[6,6a]CC)(C[6]N[6]CC){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CH3)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6](N[6]C[6,6a]O)(O[6]C[6])(CH3)2{2|C<3>,2|C<4>}	121.9455	0.286	2	121.9455	0.082	2	121.9455	0.082	2	121.9455	0.082	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]N[5a,6]O)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH){1|N<3>,1|O<1>,3|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,4|H<1>,5|C<3>}	C[6](C[6]N[5a,6]O)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	112.5000	0.000	2	112.5000	0.000	2	112.5000	0.000	2	112.5670	0.013	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[6]-3:C[6a]-3:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH){5|C<3>}	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,3|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|N<3>,2|H<1>,3|C<3>}	112.7010	0.000	1	112.7010	0.000	1	112.7010	0.000	1	112.5670	0.013	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	3:2:4:1:	C[6]-4:C[6]-4:	N[6]-3:C[6a]-3:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CH)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CF3)(H)	O[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]CH){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CF3)(H){1|C<3>,1|H<1>,1|O<1>,3|N<3>}	114.8760	0.000	1	114.8760	0.000	1	114.8760	0.000	1	114.8760	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	3:2:4:3:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	C[6]-3:O[6]-2:C-4:C-3:	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO)	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CC){1|O<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<2>,2|H<1>,6|C<3>}	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO){1|H<1>,3|C<3>}	119.8070	0.000	1	119.8070	0.000	1	119.8070	0.000	1	119.8070	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	3:4:2:4:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:C-4:	O[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CF3)	O[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H){2|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CF3){4|C<3>,4|H<1>}	120.1735	1.025	2	120.1735	1.050	2	119.5927	1.537	3	119.5927	1.537	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	3:4:2:4:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:C-4:	O[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]H)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CH3)	O[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]H){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CH3){4|C<3>,5|H<1>}	118.4310	0.000	1	118.4310	0.000	1	119.5927	1.537	3	119.5927	1.537	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[5a,6]C[6a]H)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH){1|H<1>,1|N<3>,4|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(O[6]C[6])(H){2|C<4>,4|C<3>,4|H<1>}	C[6](C[6]C[5a,6]C[6a]H)(O[6]C[6])(H)2{1|H<1>,5|C<3>}	113.4070	0.000	1	113.4070	0.000	1	112.9130	1.269	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[5a,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6](C[6]C[5a,6]HH)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	111.6240	0.000	1	112.6660	2.172	2	112.9130	1.269	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[5a,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[5a,6]HH)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	113.7080	0.000	1	112.6660	2.172	2	112.9130	1.269	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]2)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]2)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<3>,2|H<1>}	113.2030	0.000	1	113.2030	0.000	1	113.2347	0.233	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<3>,2|H<1>}	113.7320	0.000	1	113.7320	0.000	1	113.2347	0.233	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6,6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|H<1>,1|N<3>,2|C<3>}	112.7690	0.000	1	112.7690	0.000	1	113.2347	0.233	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[5a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(O[6]C[6])(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	112.2920	0.000	1	112.2920	0.000	1	112.2920	0.000	1	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	109.9527	0.202	3	110.2565	0.396	4	110.7086	0.689	7	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H){1|C<4>,4|H<1>,5|C<3>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	111.1680	0.000	1	110.2565	0.396	4	110.7086	0.689	7	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|F<1>,4|C<3>,4|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	110.8450	0.000	1	111.3113	0.518	3	110.7086	0.689	7	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,3|C<3>}	111.5445	0.842	2	111.3113	0.518	3	110.7086	0.689	7	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:N[5a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O[6]C[6])(H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|H<1>,1|N<3>,2|C<3>}	112.3540	0.000	1	112.3540	0.000	1	112.3540	0.000	1	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6])(H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<3>,2|H<1>}	111.5380	0.023	2	111.5380	0.001	2	111.5380	0.001	2	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<3>,3|H<1>}	112.5130	0.000	1	112.5130	0.000	1	112.0577	4.084	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{2|C<3>,3|H<1>}	111.8300	2.803	2	111.8300	7.857	2	112.0577	4.084	3	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(N[6]O[6]C)(O[6]C[6])(H)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]N[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(N[6]O[6]C)(O[6]C[6])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(H)2{1|H<1>,1|N<3>,3|C<3>}	111.4855	0.111	2	111.4855	0.012	2	111.4855	0.012	2	111.8304	1.648	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)	C[6](C[5a]C[5a]N[5a])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5a]C[6]H)(C[6]C[6]CH){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[5a]C[5a]N[5a])(C[6]C[6]H)(O[6]C[6])(H){1|N<2>,1|N<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){2|C<3>,2|H<1>}	112.0770	0.000	1	112.0770	0.000	1	112.0770	0.000	1	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-3:O[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]N[6])(O[6]C[6]Re)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]O[6]H)(C[6]C[6]CH){1|Re<6>,1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]N[6])(O[6]C[6]Re)(O[6]C[6])(H){2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|O<3>,2|H<1>}	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|O<2>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]H)(O[6]C[6])(H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){2|C<3>,2|H<1>}	114.7540	0.000	1	114.7540	0.000	1	114.0230	1.069	2	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]H)(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<3>,2|H<1>}	113.2920	0.000	1	113.2920	0.000	1	114.0230	1.069	2	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:N[6]-3:O[6]-2:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]N[6]H)(C[6]C[5,6]CH)	C[6](C[6a]C[6a]2)(N[6]C[5,6]C)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(CF3)(H)	O[6](C[6]C[6a]N[6]H)(C[6]C[5,6]CH){2|C<3>,4|C<4>}	C[6](C[6a]C[6a]2)(N[6]C[5,6]C)(O[6]C[6])(H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(CF3)(H){1|N<3>,3|C<3>,4|H<1>}	109.0763	0.573	3	109.0763	0.328	3	109.0763	0.328	3	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(N[6]C[6]C)(O[6]C[6])(H)	C[6](C[6]C[6]CC)(O[6]C[6])(CF3)(H)	O[6](C[6]C[6a]N[6]H)(C[6]C[6]CH){2|C<3>,4|C<4>}	C[6](C[6a]C[6a]2)(N[6]C[6]C)(O[6]C[6])(H){3|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(CF3)(H){1|N<3>,2|C<3>,2|H<1>}	112.9270	0.000	1	112.9270	0.000	1	113.1545	0.069	4	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(N[6]C[6]C)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CF3)(H)	O[6](C[6]C[6a]N[6]H)(C[6]C[6]CH){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6a]C[6a]2)(N[6]C[6]C)(O[6]C[6])(H){3|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CF3)(H){1|N<3>,2|C<3>,2|H<1>}	113.2303	0.264	3	113.2303	0.070	3	113.1545	0.069	4	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]H)(O[6]C[6])(H){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|N<3>,2|H<1>}	113.2070	0.000	1	113.2070	0.000	1	113.2070	0.000	1	112.0303	3.928	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:2:4:4:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)2	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CC){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H){3|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)2{1|H<1>,3|C<3>}	115.0480	0.000	1	115.0480	0.000	1	115.0480	0.000	1	115.0480	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[5a,6]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H){1|N<3>,2|H<1>,5|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(O[6]C[6])(H){2|C<4>,3|H<1>,5|C<3>}	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){3|H<1>,5|C<3>}	112.4890	0.000	1	112.4890	0.000	1	112.4890	0.000	1	112.3183	0.460	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]H){1|H<1>,7|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,4|H<1>,5|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(H){3|H<1>,7|C<3>}	112.2330	0.936	2	112.2330	0.876	2	112.2330	0.876	2	112.3183	0.460	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:4:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:C-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]O)(O[6]C[6])(CF3)	C[6](C[6]N[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|N<3>,1|O<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]O)(O[6]C[6])(CF3){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]N[6]C)(O[6]C[6])(H)2{2|C<3>,2|C<4>}	111.0105	0.421	2	111.0030	0.089	3	111.0030	0.089	3	111.0030	0.089	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:4:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-3:O[6]-2:C-4:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]O)(O[6]C[6])(CF3)	C[6](C[6]N[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|N<3>,1|O<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]N[6]O)(O[6]C[6])(CF3){4|C<3>,4|H<1>}	C[6](C[6]N[6]C)(O[6]C[6])(H)2{1|C<4>,3|C<3>}	110.9880	0.000	1	111.0030	0.089	3	111.0030	0.089	3	111.0030	0.089	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:2:4:	3:2:4:2:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:O[6]-2:C-4:	N[6]-3:O[6]-2:C-4:N-2:	O[6](C[6]C[6,6a]C[6a]C)(C[6]N[6]CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(CCFF)	C[6](N[6]C[6,6a]S)(O[6]C[6])(CH3)(NC)	O[6](C[6]C[6,6a]C[6a]C)(C[6]N[6]CN){1|S<4>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(O[6]C[6])(CCFF){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[6](N[6]C[6,6a]S)(O[6]C[6])(CH3)(NC){1|C<4>,3|C<3>}	118.4010	0.000	1	118.4010	0.000	1	118.4010	0.000	1	118.4010	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:3:2:	3:2:2:1:	C[6]-4:C[6]-4:	N[5a,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]N[5a,6]C[6a]2)(C[6]C[6a]O[6]H)	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)2(O[6]C[6])	C[6](C[6a]C[6a]2)(O[6]C[5a,6])(O[6]C[6])(H)	O[6](C[6]N[5a,6]C[6a]2)(C[6]C[6a]O[6]H){1|N<2>,7|C<3>}	C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)2(O[6]C[6]){1|O<2>,5|H<1>,7|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[5a,6])(O[6]C[6])(H){1|N<3>,2|H<1>,5|C<3>}	112.1590	0.000	1	112.1590	0.000	1	112.1590	0.000	1	112.1590	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:3:2:	4:2:1:1:	C[6]-4:C[6]-4:	N[5a,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[5a,6]C[6a]2)(C[6]C[6]HH)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)2(O[6]C[6])	C[6](C[6]C[5a,6]HH)(O[6]C[6])(H)2	O[6](C[6]N[5a,6]C[6a]2)(C[6]C[6]HH){2|H<1>,6|C<3>}	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)2(O[6]C[6]){1|C<4>,6|H<1>,7|C<3>}	C[6](C[6]C[5a,6]HH)(O[6]C[6])(H)2{1|N<3>,3|C<3>}	114.0810	0.130	2	114.0810	0.017	2	114.0810	0.017	2	114.0810	0.017	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:3:3:2:	4:2:4:4:	C[6]-4:C[6]-4:	C[6a]-3:C[6a]-3:B[6]-3:O[6]-2:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]2B[6])(C[6]C[6]CC)	C[6](C[6a]C[6a]2)2(B[6]O[6]O)(O[6]C[6])	C[6](C[6]O[6]CC)(O[6]C[6])(CH3)2	O[6](C[6]C[6a]2B[6])(C[6]C[6]CC){2|C<4>,2|O<2>,4|C<3>}	C[6](C[6a]C[6a]2)2(B[6]O[6]O)(O[6]C[6]){3|C<4>,4|C<3>,4|H<1>}	C[6](C[6]O[6]CC)(O[6]C[6])(CH3)2{1|B<3>,2|C<3>}	118.6450	0.000	1	118.6450	0.000	1	118.6450	0.000	1	118.6450	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	2:2:4:3:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-3:	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](O[6]C[6])2(CH3)(CHH)	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6](O[6]C[6])2(CH3)(CHH){1|C<3>,1|C<4>,3|H<1>}	115.2890	0.000	1	115.2890	0.000	1	115.2890	0.000	1	115.2890	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5a]C[6]H)(C[6]O[6]CC)	C[6](C[5a]N[5a]O[5a])(C[6]C[6]CC)(O[6]C[6])(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[5a]C[6]H)(C[6]O[6]CC){1|N<2>,1|O<2>,3|C<4>}	C[6](C[5a]N[5a]O[5a])(C[6]C[6]CC)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	114.1266	0.162	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(O[6]C[6])(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC){2|C<4>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	114.5220	0.000	1	114.5220	0.000	1	114.2707	0.077	4	114.1266	0.162	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	114.1870	0.271	3	114.1870	0.074	3	114.2707	0.077	4	114.1266	0.162	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]C[6]H)(C[6]C[6,6a]HH)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6,6a]HH)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[5a]C[6]H)(C[6]C[6,6a]HH){2|H<1>,4|C<3>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6,6a]HH)(O[6]C[6])(H){1|N<3>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	110.9820	0.000	1	110.9820	0.000	1	110.9820	0.000	1	111.2001	0.250	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>}	111.5240	0.000	1	111.5240	0.000	1	111.3709	0.132	7	111.2001	0.250	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>}	111.3615	0.426	2	111.2795	0.187	4	111.3709	0.132	7	111.2001	0.250	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){3|C<3>,5|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	111.1975	0.595	2	111.2795	0.187	4	111.3709	0.132	7	111.2001	0.250	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6a]C[6])(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){3|C<3>,5|H<1>}	C[6](C[6]C[6a]C[6])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	111.7530	0.000	1	111.7530	0.000	1	111.3709	0.132	7	111.2001	0.250	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]OO)(O[6]C[6])(H)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]OO)(O[6]C[6])(H){2|F<1>,3|C<3>,4|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,2|F<1>}	111.2010	0.000	1	111.2010	0.000	1	111.3709	0.132	7	111.2001	0.250	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](N[6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]N[6]HH){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|N<3>,3|C<3>,5|H<1>}	C[6](N[6]C[6]H)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	110.2230	0.000	1	110.2230	0.000	1	110.2230	0.000	1	111.2001	0.250	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6a]-3:P[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6a]P[6]H)	C[6](C[6a]C[6a]2)(P[6]C[6]OO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6a]P[6]H){1|C<4>,1|O<1>,1|O<2>,4|C<3>}	C[6](C[6a]C[6a]2)(P[6]C[6]OO)(O[6]C[6])(H){1|O<2>,4|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|P<4>,4|C<3>,4|H<1>}	112.6535	0.704	2	112.6535	0.495	2	112.6535	0.495	2	112.6535	0.495	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6a]C[6]H)(C[6]C[6]CH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]O)(O[6]C[6])(H)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(H)	O[6](C[6]C[6,6a]C[6]H)(C[6]C[6]CH){1|O<1>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]O)(O[6]C[6])(H){1|C<4>,1|O<2>,2|H<1>,6|C<3>}	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	117.8780	0.000	1	117.8780	0.000	1	117.8780	0.000	1	114.6155	21.288	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]H)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6]H)(O[6]C[6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	111.3530	0.000	1	111.3530	0.000	1	111.3530	0.000	1	114.6155	21.288	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:2:4:2:	C[6]-4:C[6]-4:	C[6,6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:C-4:O-2:	O[6](C[6]C[6,6a]C[6]H)(C[6]C[6]CO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]O)(O[6]C[6])(H)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(OH)	O[6](C[6]C[6,6a]C[6]H)(C[6]C[6]CO){1|O<1>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]O)(O[6]C[6])(H){1|C<4>,1|H<1>,2|O<2>,6|C<3>}	C[6](C[6]C[6,6a]O)(O[6]C[6])(CC[6]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	120.3500	0.000	1	120.3500	0.000	1	120.3500	0.000	1	120.3500	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)2{1|C<4>,2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	111.7930	0.000	1	113.1892	1.244	5	112.9257	2.078	10	112.9257	2.078	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)2{2|C<4>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	113.4010	0.164	2	113.1892	1.244	5	112.9257	2.078	10	112.9257	2.078	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)2{2|H<1>,3|C<4>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	113.6755	1.561	2	113.1892	1.244	5	112.9257	2.078	10	112.9257	2.078	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)2{1|C<4>,3|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	115.2570	0.000	1	115.2570	0.000	1	112.9257	2.078	10	112.9257	2.078	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)2{1|C<4>,4|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	113.3890	0.000	1	112.6660	1.045	2	112.9257	2.078	10	112.9257	2.078	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)2{4|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	111.9430	0.000	1	112.6660	1.045	2	112.9257	2.078	10	112.9257	2.078	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]C[6a]C[6]H)2	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	O[6](C[6]C[6a]C[6]H)2{1|N<3>,4|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	111.3610	1.366	2	111.3610	1.866	2	112.9257	2.078	10	112.9257	2.078	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[5a]C[6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	111.4860	0.000	1	111.4860	0.000	1	111.6417	0.127	3	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5a]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	111.7195	0.466	2	111.7195	0.217	2	111.6417	0.127	3	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6a]-3:C[5]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[6](C[6,6a]C[6,6a]C[6a])(C[5]C[5]2Fe)(O[6]C[6])(H)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6a]C[5]H)(C[6]C[6]HH){1|Fe<10>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5]C[5]2Fe)(O[6]C[6])(H){2|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>}	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-3:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]N[6]O)(CC[6a]HO)(O[6]C[6])(H)	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]O)(CC[6a]HO)(O[6]C[6])(H){2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>}	111.5120	0.000	1	111.5120	0.000	1	111.5120	0.000	1	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6,6]HH)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6,6]HH)(O[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	111.5180	0.000	1	111.5180	0.000	1	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	112.5090	0.000	1	112.5090	0.000	1	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]CO)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]CO)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	110.9590	0.000	1	110.9590	0.000	1	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	111.6690	0.000	1	111.1086	0.411	12	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	111.4620	0.491	2	111.1086	0.411	12	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	111.4530	1.007	2	111.1086	0.411	12	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	111.3510	0.000	1	111.1086	0.411	12	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|F<1>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|F<1>,1|H<1>,2|C<4>}	110.5260	0.914	2	111.1086	0.411	12	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|N<3>,2|C<4>}	111.2415	0.095	2	111.1086	0.411	12	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|H<1>,2|C<3>,2|C<4>}	110.4590	0.000	2	111.1086	0.411	12	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	112.2405	0.552	2	112.2405	0.305	2	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	111.3320	0.000	1	111.3320	0.000	1	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	110.0980	0.000	1	110.3595	0.137	2	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	110.6210	0.000	1	110.3595	0.137	2	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|N<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|Cl<1>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	110.2920	0.000	1	110.2920	0.000	1	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|O<2>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]O[6]HH)(O[6]C[6])(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>}	110.5010	0.000	1	110.5010	0.000	1	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6])(H)	C[6](C[6]S[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|S<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]S[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[6](C[6]S[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	111.9620	1.243	2	111.9620	1.545	2	111.2308	0.631	24	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[5]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]HH)	C[6](N[5]C[5,5,6]S[5])(C[6]C[6a]C[6]H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]N[5]H)(C[6]C[6]HH){1|C<3>,1|S<4>,2|C<4>,3|H<1>}	C[6](N[5]C[5,5,6]S[5])(C[6]C[6a]C[6]H)(O[6]C[6])(H){2|C<3>,2|O<1>,4|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	109.8800	0.000	1	109.8800	0.000	1	110.3190	0.385	2	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[5]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]HH)	C[6](N[5]C[5]N[5])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]N[5]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C[6](N[5]C[5]N[5])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	110.7580	0.000	1	110.7580	0.000	1	110.3190	0.385	2	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,2|N<2>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	111.7393	0.586	3	111.7393	0.343	3	111.4862	1.879	10	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]MoH)(O[6]C[6])(H)	C[6](C[6]C[6]MoH)(O[6]C[6])(H)2	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH){1|Mo<10>,1|C<4>,2|C<3>,2|H<1>}	C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]MoH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]MoH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	114.9510	0.000	1	114.9510	0.000	1	111.4862	1.879	10	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	110.8530	0.000	1	110.4387	0.133	3	111.4862	1.879	10	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	110.2315	0.087	2	110.4387	0.133	3	111.4862	1.879	10	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	111.1257	0.197	3	111.1257	0.039	3	111.4862	1.879	10	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	110.4380	0.000	1	110.4380	0.000	1	110.0445	0.310	2	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH)	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]N[6a]C[6]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[6](N[6a]C[6a]N[6a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	109.6510	0.000	1	109.6510	0.000	1	110.0445	0.310	2	111.2084	0.923	43	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	111.7750	0.500	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HS)	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HS){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|C<4>,1|O<2>,1|S<2>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	111.3830	0.280	2	111.3830	0.078	2	111.3830	0.078	2	111.7750	0.500	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	110.5210	0.000	1	110.5210	0.000	1	110.8787	2.683	4	110.8787	2.683	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HI)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,1|I<1>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HI)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.2740	0.000	1	113.2740	0.000	1	110.8787	2.683	4	110.8787	2.683	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|O<2>,2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,3|C<3>}	109.8600	0.328	2	109.8600	0.108	2	110.8787	2.683	4	110.8787	2.683	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:3:2:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:O-2:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CO){1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC){1|C<4>,2|C<3>,2|H<1>}	113.8785	0.252	2	113.8785	0.064	2	113.8785	0.064	2	113.8785	0.064	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)	C[6](C[5a]C[5a]O[5a])(C[6]C[6]CC)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCo2C)(H)	O[6](C[6]C[5a]C[6]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[5a]C[5a]O[5a])(C[6]C[6]CC)(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCo2C)(H){1|C<3>,1|C<4>,3|H<1>}	112.5700	0.000	1	112.5700	0.000	1	111.9710	0.718	2	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCo2C)(H)	O[6](C[6]C[5a]C[6]H)(C[6]C[6]CH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[6](C[5a]C[5a]S[5a])(C[6]C[6]CC)(O[6]C[6])(H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCo2C)(H){1|C<3>,1|C<4>,3|H<1>}	111.3720	0.000	1	111.3720	0.000	1	111.9710	0.718	2	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]C[6]H)(C[6]C[6]CH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O[6]H)(O[6]C[6])(H)	C[6](C[6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6]C[6]H)(C[6]C[6]CH){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]O[6]H)(O[6]C[6])(H){1|O<2>,2|C<3>,2|H<1>,5|C<4>}	C[6](C[6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H){2|C<4>,2|H<1>,3|C<3>}	117.1965	0.387	2	117.1965	0.150	2	117.1965	0.150	2	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]2H)(C[6]C[6]CH)	C[6](C[6]C[5,6]C[6])(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]2H)(C[6]C[6]CH){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]C[6])(C[6]C[6]CH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.6685	0.252	2	113.6685	0.064	2	113.6685	0.064	2	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6,6a]C[6a])(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6a]C[6,6a]C[6a])(C[6]C[6]HO)(O[6]C[6])(H){2|C<3>,2|C<4>,2|H<1>,3|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	111.7860	0.000	1	111.7860	0.000	1	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	113.2165	0.500	4	113.2165	0.250	4	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){2|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	110.4790	0.000	1	110.4790	0.000	1	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	111.4900	0.000	1	111.4900	0.000	1	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){1|Br<1>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	111.8300	0.000	1	111.8300	0.000	1	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	112.4200	0.000	1	112.4200	0.000	1	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	113.2370	0.000	1	113.2370	0.000	1	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6]C[6]N[5]H)(O[6]C[6])(CF3)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,1|N<3>,1|N<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(H){1|F<1>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]N[5]H)(O[6]C[6])(CF3)(H){1|C<3>,3|C<4>,3|H<1>}	114.9970	0.000	1	114.9970	0.000	1	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H){2|C<3>,2|C<4>,2|H<1>,3|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	112.8955	0.179	2	112.8955	0.032	2	112.6843	1.296	13	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH)	C[6](N[5]C[5,6a]C[5])(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](N[5]C[5,6a]C[5])(C[6]C[6]HO)(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	113.0480	1.622	3	113.0480	2.632	3	113.0480	2.632	3	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[5,6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]N[5a]H)(C[6]C[6]CH)	C[6](N[5a]C[5a,6a]C[5a])(C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CCHN)(H)	O[6](C[6]C[5,6]N[5a]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](N[5a]C[5a,6a]C[5a])(C[5,6]C[5,6]O[5]H)(O[6]C[6])(H){1|C<3>,1|O<2>,2|H<1>,2|N<2>,4|C<4>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(CCHN)(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>}	116.8030	0.000	1	116.8030	0.000	1	116.8030	0.000	1	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|N<2>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	111.9140	0.000	1	111.9140	0.000	1	112.7206	1.854	20	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|N<2>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	111.0300	0.000	1	111.0300	0.000	1	112.7206	1.854	20	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a,6a]C[5a])(C[6]S[6]HH)(O[6]C[6])(H)	C[6](C[6]S[6]HH)(O[6]C[6])(CHHO)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|S<2>,2|C<3>,4|H<1>}	C[6](N[5a]C[5a,6a]C[5a])(C[6]S[6]HH)(O[6]C[6])(H){1|C<3>,2|C<4>,2|H<1>,2|N<2>}	C[6](C[6]S[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>}	114.4447	1.637	4	114.4447	2.678	4	112.7206	1.854	20	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>}	C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>,2|N<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	112.8890	0.000	1	112.8890	0.000	1	112.7206	1.854	20	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>}	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	111.9245	0.033	2	111.9245	0.001	2	112.7206	1.854	20	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>}	C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	112.5181	1.025	9	112.5181	1.051	9	112.7206	1.854	20	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)	C[6](N[5a]C[5a]O[5a])(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]N[5a]C[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,2|H<1>,3|O<2>}	C[6](N[5a]C[5a]O[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	112.1435	1.025	2	112.1435	1.050	2	112.7206	1.854	20	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](N[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,3|H<1>}	112.5480	1.425	3	112.5480	2.029	3	112.1875	1.873	4	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	N[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH)	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H)	C[6](C[6]N[6]HH)(O[6]C[6])(CHHO)(H)	O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH){1|N<3>,2|C<3>,4|H<1>}	C[6](N[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,2|H<1>}	111.1060	0.000	1	111.1060	0.000	1	112.1875	1.873	4	112.9718	2.625	47	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH)	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CO){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(O[6]C[6])(H){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	115.1880	0.000	2	115.1880	0.000	2	115.1880	0.000	2	115.1880	0.000	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:4:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CC)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CC){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(H){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,3|H<1>}	116.4960	0.000	1	116.4960	0.000	1	115.8585	0.813	2	115.8585	0.813	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:1:	4:2:4:4:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CC)	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]CC){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HS)(O[6]C[6])(H){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,3|H<1>}	115.2210	0.000	1	115.2210	0.000	1	115.8585	0.813	2	115.8585	0.813	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6])(OH)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]O)(C[6]C[6]HH){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6])(OH){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.1390	0.000	1	113.1390	0.000	1	113.3230	0.068	2	113.3230	0.068	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6])(OH)	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]O)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6])(OH){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>}	113.5070	0.000	1	113.5070	0.000	1	113.3230	0.068	2	113.3230	0.068	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[5a]-3:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5a]C[6]O)(C[6]C[6]CH)	C[6](C[5a]N[5a]S[5a])(C[6]C[6]CH)(O[6]C[6])(OC)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[5a]C[6]O)(C[6]C[6]CH){1|N<2>,1|S<2>,2|C<4>,3|H<1>}	C[6](C[5a]N[5a]S[5a])(C[6]C[6]CH)(O[6]C[6])(OC){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	113.3335	0.534	2	113.3335	0.285	2	113.3335	0.285	2	113.7013	0.945	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(OH)	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6a]C[6]O)(C[6]C[6]CH){1|N<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(OH){2|C<3>,3|H<1>,4|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|O<2>,3|C<4>}	114.0690	1.417	2	114.0690	2.008	2	114.0690	2.008	2	113.7013	0.945	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:3:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:C-3:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(CC[6a]O)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	114.4050	0.000	1	114.4050	0.000	1	114.4050	0.000	1	114.4050	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:4:	3:4:2:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:C-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]N[5a]C[6]C)(C[6]N[5a]C[6]H)	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(CH3)	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HH)(O[6]C[6])(H)	O[6](C[6]N[5a]C[6]C)(C[6]N[5a]C[6]H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(CH3){1|C<4>,2|H<1>,2|N<3>,4|C<3>}	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HH)(O[6]C[6])(H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	121.7300	0.000	1	121.7300	0.000	1	122.0675	0.228	2	122.0675	0.228	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:4:	3:4:2:1:	C[6]-4:C[6]-4:	N[5a]-3:C[6]-4:O[6]-2:C-4:	N[5a]-3:C[6]-4:O[6]-2:H-1:	O[6](C[6]N[5a]C[6]C)(C[6]N[5a]C[6]H)	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(CH3)	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H)	O[6](C[6]N[5a]C[6]C)(C[6]N[5a]C[6]H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(CH3){1|C<4>,1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C[6](N[5a]C[5a,6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,4|C<3>}	122.4050	0.000	1	122.4050	0.000	1	122.0675	0.228	2	122.0675	0.228	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(CH3){1|C<4>,2|C<3>,5|H<1>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(H)2{1|H<1>,2|C<4>,3|C<3>}	112.6020	0.509	2	112.6020	0.259	2	113.2303	1.314	3	113.2303	1.314	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(CH3)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(O[6]C[6])(CH3){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<3>,1|S<4>,2|C<4>}	114.4870	0.000	1	114.4870	0.000	1	113.2303	1.314	3	113.2303	1.314	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	3:4:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6a]-3:C[6]-4:C-4:O[6]-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(CC[6a]HH)(O[6]C[6])	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(CC[6a]HH)(O[6]C[6]){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	116.0820	0.000	1	116.0820	0.000	1	116.0820	0.000	1	116.0820	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]O[6]HH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]O[6]HH){1|C<4>,1|H<1>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2{1|O<2>,2|C<4>,3|H<1>}	C[6](O[6]C[5,6])(O[6]C[6])(H)2{2|C<4>,3|H<1>}	109.9850	0.000	1	109.9850	0.000	1	109.9850	0.000	1	111.0164	8.786	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]O[6]HH)	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]O[6]HH){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(H)2{1|O<2>,1|S<4>,2|C<4>,3|H<1>}	C[6](O[6]C[6,6])(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	111.0164	8.786	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](O[6]C[6])2(H)2	O[6](C[6]C[6]HH)(C[6]O[6]HH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(H)2{2|C<4>,3|H<1>}	110.0030	0.000	1	111.2009	12.913	9	111.0752	10.418	11	111.0164	8.786	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](O[6]C[6])2(H)2	O[6](C[6]C[6]HH)(C[6]O[6]HH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,4|H<1>}	C[6](O[6]C[6])2(H)2{1|C<4>,4|H<1>}	111.3506	3.811	8	111.2009	12.913	9	111.0752	10.418	11	111.0164	8.786	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]HH)	C[6](C[6]C[6]NO)(O[6]C[6])(H)2	C[6](O[6]C[6])2(H)2	O[6](C[6]C[6]HH)(C[6]O[6]HH){1|C<4>,1|N<2>,1|O<2>}	C[6](C[6]C[6]NO)(O[6]C[6])(H)2{1|O<2>,4|H<1>}	C[6](O[6]C[6])2(H)2{1|C<4>,4|H<1>}	110.5095	0.309	2	110.5095	0.095	2	111.0752	10.418	11	111.0164	8.786	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(OC)(H)	O[6](C[6]C[6]HH)(C[6]O[6]HO){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(H)2{2|O<2>,3|H<1>}	C[6](O[6]C[6])2(OC)(H){1|C<4>,4|H<1>}	110.4710	0.453	2	110.4710	0.205	2	110.4710	0.205	2	110.4710	0.205	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]HH)(C[6]O[6]CH)	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6]HH)(C[6]O[6]CH){3|C<4>}	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2{1|O<2>,3|H<1>,4|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	110.0645	0.363	2	110.0645	0.132	2	111.4880	0.879	21	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]HH)(C[6]O[6]CH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6,6]HH)(C[6]O[6]CH){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	112.2780	0.502	3	112.2780	0.252	3	111.4880	0.879	21	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]HH)(C[6]O[6]CH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6]HH)(C[6]O[6]CH){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	111.5586	0.912	14	111.5586	0.832	14	111.4880	0.879	21	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]HH)(C[6]O[6]CH)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CC3)(H)	O[6](C[6]C[6,6]HH)(C[6]O[6]CH){3|C<4>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<4>,3|O<2>,7|H<1>}	C[6](O[6]C[6])2(CC3)(H){1|C<4>,4|H<1>}	111.2325	0.080	2	111.2325	0.006	2	111.4880	0.879	21	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CC3)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CC3)(H){1|C<4>,4|H<1>}	111.9045	0.514	2	111.9045	0.264	2	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CCHH)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	111.3688	0.636	6	111.3688	0.405	6	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CCHH)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	110.5585	0.875	2	110.5585	0.765	2	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CCHH)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CCHH)(H){1|C<4>,4|H<1>}	110.6153	0.435	19	110.5979	0.185	20	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CCHH)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CCHH)(H){2|C<4>,3|H<1>}	110.2680	0.000	1	110.5979	0.185	20	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](O[6]C[6])2(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	111.4060	0.000	1	111.1117	0.262	3	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)(H){2|C<4>,3|H<1>}	110.9645	0.627	2	111.1117	0.262	3	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CC3)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CC3)(H){1|C<4>,4|H<1>}	111.6130	0.321	2	111.4397	0.377	6	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]CH)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CC3)(H)	O[6](C[6]C[6]HH)(C[6]O[6]CH){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](O[6]C[6])2(CC3)(H){1|C<4>,4|H<1>}	111.3530	0.751	4	111.4397	0.377	6	110.9505	0.425	39	111.1387	0.639	60	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:3:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-3:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)(CHH)	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>,1|N<3>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](O[6]C[6])2(CH3)(CHH){1|C<4>,4|H<1>}	114.5630	0.078	2	114.5630	0.006	2	114.3533	0.135	3	114.3533	0.135	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:3:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-3:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]HN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)(CHH)	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](O[6]C[6])2(CH3)(CHH){1|C<3>,1|C<4>,3|H<1>}	113.9340	0.000	1	113.9340	0.000	1	114.3533	0.135	3	114.3533	0.135	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[3,5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[3,5,6]HH)(C[6]O[6]CC)	C[6](C[3,5,6]C[3,5]C[5,6]O[3])(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[3,5,6]HH)(C[6]O[6]CC){1|O<2>,2|C<4>}	C[6](C[3,5,6]C[3,5]C[5,6]O[3])(O[6]C[6])(H)2{1|H<1>,1|O<2>,5|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	116.3995	0.161	2	116.3995	0.026	2	116.3995	0.026	2	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[4,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[4,6]HH)(C[6]O[6]CC)	C[6](C[4,6]C[4]2C[6])(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[4,6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[4,6]C[4]2C[6])(O[6]C[6])(H)2{1|Se<2>,1|O<2>,2|C<4>,6|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.1260	0.228	2	114.1260	0.052	2	114.1260	0.052	2	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6,6]HH)(C[6]O[6]CC)	C[6](C[5,6,6]N[5,5,6]C[5,6]C[6])(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[5,6,6]HH)(C[6]O[6]CC){1|N<3>,2|C<4>}	C[6](C[5,6,6]N[5,5,6]C[5,6]C[6])(O[6]C[6])(H)2{2|O<2>,4|C<4>,4|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.1430	0.580	2	114.1430	0.336	2	114.1430	0.336	2	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]HH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]HH)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|O<2>,3|H<1>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.8130	0.574	11	113.8130	0.329	11	114.4430	1.798	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]HH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]N[5]C)(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>,1|N<3>}	C[6](C[5,6]C[5,6]N[5]C)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	118.6420	0.000	1	118.6420	0.000	1	114.4430	1.798	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]HH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.4230	0.000	1	115.8331	1.356	7	114.4430	1.798	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]HH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(H)2{1|H<1>,1|O<2>,5|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	116.2348	0.521	6	115.8331	1.356	7	114.4430	1.798	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]HH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.6880	0.000	1	113.8596	0.265	12	114.4430	1.798	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]HH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.8752	0.536	11	113.8596	0.265	12	114.4430	1.798	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){1|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2{1|O<2>,2|H<1>,5|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	115.1510	0.000	1	113.6415	1.034	13	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2{1|O<2>,2|H<1>,5|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.5157	0.950	12	113.6415	1.034	13	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]C[6]2)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6,6]C[6,6]C[6]2)(O[6]C[6])(H)2{1|O<2>,5|C<4>,5|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.6135	1.193	2	114.6135	1.423	2	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2{1|O<2>,3|H<1>,4|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.3605	0.579	4	113.3605	0.336	4	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,3|H<1>}	113.1190	0.000	1	113.1190	0.000	1	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]N[6]O[6])(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){1|C<4>,1|N<3>,1|O<2>}	C[6](C[6,6]C[6,6]N[6]O[6])(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,5|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.5800	0.000	1	113.5800	0.000	1	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	114.9171	0.475	8	114.9171	0.226	8	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{2|C<4>,3|O<2>,6|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.0845	0.504	2	114.0845	0.254	2	114.0069	0.947	31	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CCCH)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CCCH)2{1|C<4>,4|H<1>}	114.7655	0.593	4	114.7655	0.352	4	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CCHH)(CH3)	O[6](C[6]C[6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CCHH)(CH3){1|C<4>,4|H<1>}	114.1815	0.066	2	114.1815	0.004	2	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CCHH)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CCHH)2{1|C<4>,4|H<1>}	114.4440	0.464	2	114.4440	0.215	2	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,2|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	113.5200	0.000	1	114.1818	0.414	24	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,2|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.1944	0.298	12	114.1818	0.414	24	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	113.7293	0.289	3	114.1818	0.414	24	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.4153	0.992	8	114.1818	0.414	24	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	113.9062	0.534	4	113.9062	0.285	4	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>,1|N<2>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.3600	0.100	2	114.7767	0.372	15	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>,1|N<3>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|C<4>,3|H<1>}	114.6690	0.000	1	114.7767	0.372	15	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>,1|N<3>}	C[6](C[6]C[6]CN)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	114.8551	0.658	12	114.7767	0.372	15	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]HN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	114.3597	0.397	7	114.2977	0.166	8	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]HN)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|C<4>,3|H<1>}	113.8640	0.000	1	114.2977	0.166	8	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|C<4>,3|H<1>}	113.1780	0.000	1	113.1780	0.000	1	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]NO)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<4>,1|N<2>,1|O<2>}	C[6](C[6]C[6]NO)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	113.5542	1.186	6	113.4938	1.093	8	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]NO)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<4>,1|N<3>,1|O<2>}	C[6](C[6]C[6]NO)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<4>,4|H<1>}	113.3125	0.732	2	113.4938	1.093	8	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	114.3270	0.000	1	114.3270	0.000	1	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]O[6]CH)(O[6]C[6])(H)2	C[6](O[6]C[6])(O[6]O[6])(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|C<3>,1|H<1>,1|O<2>}	C[6](C[6]O[6]CH)(O[6]C[6])(H)2{1|O<2>,2|C<4>}	C[6](O[6]C[6])(O[6]O[6])(CH3)2{1|C<4>,2|H<1>}	113.4170	0.000	1	113.4170	0.000	1	114.2458	0.551	70	114.2644	0.971	138	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	2:4:2:2:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6]-2:C-4:O[6]-2:C-2:	O[6](C[6]C[6,6]HH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](O[6]C[6,6])(CC[6a]HH)(O[6]C[6])(CN)	O[6](C[6]C[6,6]HH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|C<2>,1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6,6])(CC[6a]HH)(O[6]C[6])(CN){2|C<4>,3|H<1>}	112.4113	1.583	3	112.4113	2.505	3	112.4113	2.505	3	112.4113	2.505	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[4,6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[4,6]HH)(C[6]C[6]HH)	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2	C[6](C[6]C[4,6]C)(O[6]C[6])(H)2	O[6](C[6]C[4,6]HH)(C[6]C[6]HH){1|C<2>,1|H<1>,2|C<4>}	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](C[6]C[4,6]C)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	109.2960	0.000	1	109.2960	0.000	1	109.2960	0.000	1	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5,6,6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)	C[6](C[5,6,6]C[6,6]O[5,6]C[5])(O[6]C[6])(H)2	C[6](C[6]C[6,6]O)(O[6]C[6])(H)2	O[6](C[6]C[5,6,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[6](C[5,6,6]C[6,6]O[5,6]C[5])(O[6]C[6])(H)2{2|C<3>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]O)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.1720	0.000	1	111.1720	0.000	1	111.1720	0.000	1	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[5a,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]HH)(C[6]C[5,6]HH)	C[6](C[5,6]N[5a,6]C[5,5]O[5])(O[6]C[6])(H)2	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2	O[6](C[6]C[5a,6]HH)(C[6]C[5,6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[6](C[5,6]N[5a,6]C[5,5]O[5])(O[6]C[6])(H)2{1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2{1|C<4>,2|N<2>,3|H<1>}	110.7140	0.000	1	110.7140	0.000	1	110.7140	0.000	1	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)	C[6](C[5,6]C[6,6a]C[5]N[5])(O[6]C[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH){1|N<3>,3|C<3>}	C[6](C[5,6]C[6,6a]C[5]N[5])(O[6]C[6])(H)2{1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|C<3>,3|H<1>}	109.4710	0.000	1	109.4710	0.000	1	109.1310	0.376	6	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)	C[6](C[5,6]C[6,6a]C[5]O[5])(O[6]C[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH){1|C<4>,1|O<2>,2|C<3>}	C[6](C[5,6]C[6,6a]C[5]O[5])(O[6]C[6])(H)2{2|C<3>,2|C<4>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|C<3>,3|H<1>}	109.0630	0.659	5	109.0630	0.435	5	109.1310	0.376	6	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[6]C[5,6]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[5,6]H)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	112.9630	0.000	1	112.9630	0.000	1	112.9630	0.000	1	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	N[6,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]N[6,6]HH)	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2	C[6](N[6,6]N[6,6]C[6])(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]N[6,6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2{1|N<3>,2|C<3>,3|H<1>}	C[6](N[6,6]N[6,6]C[6])(O[6]C[6])(H)2{1|C<4>,2|C<3>,4|H<1>}	111.7400	0.000	1	111.7400	0.000	1	111.7400	0.000	1	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]N[6]HH)	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2	C[6](N[6]C[6,6]H)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]N[6]HH){1|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]2C)(O[6]C[6])(H)2{1|N<3>,3|C<4>,4|H<1>}	C[6](N[6]C[6,6]H)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	110.4460	0.000	1	110.4460	0.000	1	110.4460	0.000	1	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2{3|C<3>,3|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<4>,3|H<1>}	110.3740	0.000	1	110.3740	0.000	1	110.3740	0.000	1	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]N[6]HH)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C[6](N[6]C[6]S)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	C[6](N[6]C[6]S)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	108.8270	0.000	1	108.8270	0.000	1	109.5575	1.067	2	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]N[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](N[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]N[6]HH){2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|N<3>,4|H<1>}	C[6](N[6]C[6]C)(O[6]C[6])(H)2{1|C<4>,4|H<1>}	110.2880	0.000	1	110.2880	0.000	1	109.5575	1.067	2	110.0404	1.598	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[6]C[5,6]O)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[5,6]HH)(C[6]C[6]HO){1|H<1>,1|O<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[5,6]O)(O[6]C[6])(OC[6])(H){2|C<4>,3|H<1>}	111.5040	1.300	3	111.5040	1.691	3	111.5040	1.691	3	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.0725	0.206	2	110.0725	0.042	2	110.6099	0.860	14	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	111.4827	1.139	3	111.0510	0.623	8	110.6099	0.860	14	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.7920	0.466	5	111.0510	0.623	8	110.6099	0.860	14	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH)	C[6](C[5,6]C[5,6]S[5]H)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[6](C[5,6]C[5,6]S[5]H)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.6615	1.053	2	110.6615	1.109	2	110.6099	0.860	14	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH){1|C<4>,1|N<3>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	109.6920	0.000	1	109.3310	0.261	2	110.6099	0.860	14	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]HH){1|N<3>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	108.9700	0.000	1	109.3310	0.261	2	110.6099	0.860	14	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	111.4035	1.061	60	111.4015	1.044	67	111.3063	1.086	82	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	111.7232	0.244	5	111.4015	1.044	67	111.3063	1.086	82	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,2|C<4>,5|H<1>}	110.5380	0.550	2	111.4015	1.044	67	111.3063	1.086	82	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<3>,3|O<2>,7|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|C<4>,2|C<3>,6|H<1>}	110.8809	1.059	15	110.8809	1.122	15	111.3063	1.086	82	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-1:H-1:	C[6]-3:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(C)(H)	C[6](C[6]C[6]O)(O[6]C[6])(SH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,1|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(C)(H){1|C<3>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]O)(O[6]C[6])(SH)(H){1|C<1>,1|C<4>,1|O<2>,2|H<1>}	116.0370	0.000	1	116.0370	0.000	1	116.0370	0.000	1	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]H)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(OC)(H){1|C<4>,3|H<1>}	111.7130	0.665	2	111.7130	0.442	2	111.7130	0.442	2	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	109.9935	0.145	2	109.9935	0.021	2	109.9983	0.834	6	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]HN)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	111.0970	0.000	1	111.0970	0.000	1	109.9983	0.834	6	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	109.6353	1.128	3	109.6353	1.272	3	109.9983	0.834	6	111.2002	1.363	108	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:C-4:	O[6](C[6]C[6a]O[6]C)(C[6]C[6,6]HH)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(CH3)	O[6](C[6]C[6a]O[6]C)(C[6]C[6,6]HH){2|C<3>,3|C<4>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|O<2>,6|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(CH3){1|C<4>,2|C<3>,6|H<1>}	113.7630	0.232	4	113.7630	0.054	4	113.7630	0.054	4	113.6001	0.288	25	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:C-4:	O[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(CHHO)	O[6](C[6]C[6a]O[6]C)(C[6]C[6]HH){2|C<3>,3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(CHHO){1|C<4>,2|C<3>,6|H<1>}	113.5179	0.568	19	113.5179	0.323	19	113.5691	0.331	21	113.6001	0.288	25	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:2:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6a]-3:O[6]-2:O[6]-2:C-4:	O[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](C[6a]C[6a]N[6a])(O[6]C[6])2(CH3)	O[6](C[6]C[6a]O[6]C)(C[6]C[6]HH){1|C<3>,1|N<2>,3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]N[6a])(O[6]C[6])2(CH3){1|C<4>,2|C<3>,5|H<1>}	114.0550	0.533	2	114.0550	0.284	2	113.5691	0.331	21	113.6001	0.288	25	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:3:1:	C[6]-4:C[6]-4:	C[5,5,6,6]-4:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:C-3:H-1:	O[6](C[6]C[5,5,6,6]HH)(C[6]N[6]CH)	C[6](C[5,5,6,6]C[5,6,6]C[5,5]C[5,6])(O[6]C[6])(H)2	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H)	O[6](C[6]C[5,5,6,6]HH)(C[6]N[6]CH){1|S<4>,3|C<4>}	C[6](C[5,5,6,6]C[5,6,6]C[5,5]C[5,6])(O[6]C[6])(H)2{1|C<3>,1|N<3>,4|H<1>,5|C<4>}	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H){2|C<4>,3|H<1>}	113.9630	0.000	1	113.9630	0.000	1	113.9630	0.000	1	113.9630	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[3,6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[3,6]HH)(C[6]C[6]CH)	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6])(H)2	C[6](C[6]C[3,6]C)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[3,6]HH)(C[6]C[6]CH){1|C<3>,1|H<1>,2|C<4>}	C[6](C[3,6]C[3,6]C[3]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,4|H<1>}	C[6](C[6]C[3,6]C)(O[6]C[6])(CHHO)(H){2|C<4>,3|H<1>}	113.8610	0.000	1	113.8610	0.000	1	113.8610	0.000	1	112.1205	1.826	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]HH)(C[6]N[6]CH)	C[6](C[5,6]C[5,5,6]C[5]H)(O[6]C[6])(H)2	C[6](N[6]C[5,5,6]H)(O[6]C[6])(CH3)(H)	O[6](C[6]C[5,6]HH)(C[6]N[6]CH){2|C<4>,2|H<1>}	C[6](C[5,6]C[5,5,6]C[5]H)(O[6]C[6])(H)2{1|N<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](N[6]C[5,5,6]H)(O[6]C[6])(CH3)(H){2|H<1>,3|C<4>}	110.2910	0.000	1	110.2910	0.000	1	110.2910	0.000	1	112.1205	1.826	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]O)(O[6]C[6])(CHHS)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]O)(O[6]C[6])(CHHS)(H){1|C<4>,4|H<1>}	112.6940	0.649	2	112.6940	0.421	2	112.5602	0.821	4	112.1205	1.826	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	113.4190	0.000	1	113.4190	0.000	1	112.5602	0.821	4	112.1205	1.826	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]O)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]O)(O[6]C[6])(CHHO)(H){1|C<4>,3|H<1>}	111.4340	0.000	1	111.4340	0.000	1	112.5602	0.821	4	112.1205	1.826	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	N[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HH)(C[6]N[6]CH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](N[6]C[6]H)(O[6]C[6])(CCCH)(H)	O[6](C[6]C[6]HH)(C[6]N[6]CH){1|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](N[6]C[6]H)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,3|H<1>}	111.2855	1.333	2	111.2855	1.777	2	111.2855	1.777	2	112.1205	1.826	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[6]HH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](O[6]C[6]Fe)(O[6]C[6])(CH3)2	O[6](C[6]C[6]HH)(C[6]O[6]CC){1|Fe<5>,3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|Fe<5>,1|H<1>,1|O<3>,2|C<4>}	C[6](O[6]C[6]Fe)(O[6]C[6])(CH3)2{1|Fe<5>,1|C<4>,3|H<1>}	114.0330	0.000	1	114.0330	0.000	1	114.0330	0.000	1	114.0330	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:3:2:2:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6a]-3:C[6a]-3:O[6]-2:O[6]-2:	O[6](C[6]C[6a]2O[6])(C[6]C[6,6]HH)	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2	C[6](C[6a]C[6a]2)2(O[6]C[6])2	O[6](C[6]C[6a]2O[6])(C[6]C[6,6]HH){3|C<4>,4|C<3>}	C[6](C[6,6]C[6]3)(O[6]C[6])(H)2{2|C<3>,3|O<2>,6|H<1>}	C[6](C[6a]C[6a]2)2(O[6]C[6])2{1|C<4>,4|C<3>,8|H<1>}	114.0757	0.431	8	114.0757	0.186	8	114.0757	0.186	8	114.0757	0.186	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-3:C-4:O[6]-2:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]CH)	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[6]N[5,6]O)(CC[6a]HO)(O[6]C[6])(H)	O[6](C[6]C[5,6]HH)(C[6]C[6]CH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]N[5,6]O)(CC[6a]HO)(O[6]C[6])(H){2|C<4>,2|H<1>}	114.2830	0.000	1	114.2830	0.000	1	114.2830	0.000	1	114.2830	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3,6]-4:O[6]-2:H-1:H-1:	C[4,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3,6]HH)(C[6]C[4,6]HH)	C[6](C[3,6]C[4,6]C[3]2)(O[6]C[6])(H)2	C[6](C[4,6]C[4,6]C[4]C)(O[6]C[6])(H)2	O[6](C[6]C[3,6]HH)(C[6]C[4,6]HH){1|C<3>,4|C<4>}	C[6](C[3,6]C[4,6]C[3]2)(O[6]C[6])(H)2{1|C<3>,1|C<4>,6|H<1>}	C[6](C[4,6]C[4,6]C[4]C)(O[6]C[6])(H)2{1|C<3>,1|C<4>,4|H<1>}	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3,6]HH)(C[6]C[6]HH)	C[6](C[3,6]C[3,6,6]N[3,6]H)(O[6]C[6])(H)2	C[6](C[6]C[3,6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[3,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[3,6]C[3,6,6]N[3,6]H)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[3,6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	111.2090	0.000	1	111.2090	0.000	1	111.2090	0.000	1	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3x6]-4:O[6]-2:H-1:H-1:	C[3x6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3x6]HH)2	C[6](C[3x6]C[4x6]C[6,6]H)(O[6]C[6])(H)2	C[6](C[3x6]C[4x6]C[6,6]H)(O[6]C[6])(H)2	O[6](C[6]C[3x6]HH)2{2|H<1>,3|C<4>}	C[6](C[3x6]C[4x6]C[6,6]H)(O[6]C[6])(H)2{1|Cl<1>,1|C<3>,2|C<4>,4|H<1>}	C[6](C[3x6]C[4x6]C[6,6]H)(O[6]C[6])(H)2{1|Cl<1>,1|C<3>,2|C<4>,4|H<1>}	112.0910	0.000	1	112.0910	0.000	1	112.0910	0.000	1	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3x6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3x6]HH)(C[6]C[6]HH)	C[6](C[3x6]C[3x6]2N[6])(O[6]C[6])(H)2	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[3x6]HH)(C[6]C[6]HH){1|H<1>,1|N<3>,3|C<4>}	C[6](C[3x6]C[3x6]2N[6])(O[6]C[6])(H)2{5|C<4>,5|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<4>,3|H<1>}	110.3120	0.000	1	110.3120	0.000	1	110.3120	0.000	1	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[4,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[4,6]HH)(C[6]C[6]HH)	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2	C[6](C[6]C[4,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[4,6]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2{3|C<4>,4|H<1>}	C[6](C[6]C[4,6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	109.8290	0.000	1	109.8290	0.000	1	112.4525	13.766	2	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[4,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[4,6]HH)(C[6]C[6]HH)	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2	C[6](C[6]C[4,6]HO)(O[6]C[6])(H)2	O[6](C[6]C[4,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2{1|C<2>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]C[4,6]HO)(O[6]C[6])(H)2{1|C<2>,1|C<4>,1|N<3>,2|H<1>}	115.0760	0.000	1	115.0760	0.000	1	112.4525	13.766	2	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,5,6,6]-4:O[6]-2:H-1:H-1:	C[5,5,6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,5,6,6]HH)2	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]O[5,5])(O[6]C[6])(H)2	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(O[6]C[6])(H)2	O[6](C[6]C[5,5,6,6]HH)2{1|C<3>,2|C<4>,2|O<2>}	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]O[5,5])(O[6]C[6])(H)2{1|C<3>,4|C<4>,4|H<1>}	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(O[6]C[6])(H)2{1|C<3>,3|C<4>,4|H<1>}	112.9463	0.087	3	112.9463	0.008	3	112.9463	0.008	3	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(O[6]C[6])(H)2	C[6](C[6]C[5,6]BrH)(O[6]C[6])(H)2	O[6](C[6]C[5,5,6]HH)(C[6]C[6]HH){1|Br<1>,1|H<1>,1|N<3>,2|C<4>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[6](C[6]C[5,6]BrH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[5,6]-4:O[6]-2:F-1:H-1:	O[6](C[6]C[5,6]FH)(C[6]C[5,6]HH)	C[6](C[5,6]C[3,5]O[5,6]H)(O[6]C[6])(H)2	C[6](C[5,6]C[3,5]O[5,6]H)(O[6]C[6])(F)(H)	O[6](C[6]C[5,6]FH)(C[6]C[5,6]HH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[3,5]O[5,6]H)(O[6]C[6])(H)2{1|F<1>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[3,5]O[5,6]H)(O[6]C[6])(F)(H){1|O<2>,2|C<4>,3|H<1>}	116.3004	1.876	5	116.3004	3.519	5	116.3004	3.519	5	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)2	C[6](C[5,6]C[5,5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[5,6]C[5,5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)2{2|H<1>,3|C<4>}	C[6](C[5,6]C[5,5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[5,6]C[5,5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	110.8170	0.000	1	110.8170	0.000	1	112.4104	1.875	5	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)2	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(H)2	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)2{1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(H)2{1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|O<1>,2|C<4>,4|H<1>}	113.4660	0.000	1	113.4660	0.000	1	112.4104	1.875	5	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)2	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)2{1|N<3>,2|C<3>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,2|C<4>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,2|C<4>,3|H<1>}	114.1300	0.000	1	112.5897	1.875	3	112.4104	1.875	5	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)2	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)2{1|N<3>,2|C<4>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,2|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2{2|C<3>,2|C<4>,3|H<1>}	111.8195	0.436	2	112.5897	1.875	3	112.4104	1.875	5	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,5]N[5,6]H)(O[6]C[6])(H)2	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[5,6]C[5,5]N[5,6]H)(O[6]C[6])(H)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<2>,2|H<1>}	111.8010	0.000	1	111.8010	0.000	1	111.9140	7.318	8	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{4|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	110.4880	0.000	1	110.4880	0.000	1	111.9140	7.318	8	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]O[5]C)(O[6]C[6])(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]C)(O[6]C[6])(H)2{3|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	109.4420	0.000	1	112.8022	9.203	5	111.9140	7.318	8	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]O[5]C)(O[6]C[6])(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]C)(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.6423	2.751	4	112.8022	9.203	5	111.9140	7.318	8	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6]N[5,6]C[5]C)(O[6]C[6])(H)2	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]HH){1|N<4>,2|C<4>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(O[6]C[6])(H)2{3|C<4>,5|H<1>}	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	109.0120	0.000	1	109.0120	0.000	1	111.9140	7.318	8	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)2	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)2{1|N<4>,2|C<4>,2|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2{1|C<4>,1|O<2>,6|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2{1|C<4>,1|O<2>,6|H<1>}	111.4070	0.362	2	111.4070	0.131	2	111.4070	0.131	2	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]C[5,6]N[6,6]H)(O[6]C[6])(H)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]C[5,6]N[6,6]H)(O[6]C[6])(H)2{2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	108.6400	0.000	1	108.6400	0.000	1	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6])(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6])(H)2{1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	110.5800	0.000	1	110.5800	0.000	1	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]N[6,6]H)(O[6]C[6])(H)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]C[6,6]N[6,6]H)(O[6]C[6])(H)2{2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	108.2470	0.000	1	108.2470	0.000	1	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]C[6,6a]C[6,6]H)(O[6]C[6])(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6a]C[6,6]H)(O[6]C[6])(H)2{2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	111.0240	0.000	1	111.0240	0.000	1	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6,6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2{3|C<4>,4|H<1>}	C[6](C[6]N[6,6]CH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	109.6393	0.695	3	109.6393	0.484	3	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2{1|C<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	109.6550	0.366	2	109.7553	0.109	4	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2{1|S<4>,2|C<4>,4|H<1>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>}	109.8555	0.392	2	109.7553	0.109	4	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]N[6,6]N[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){2|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]N[6]H)(O[6]C[6])(H)2{1|C<4>,2|N<3>,3|H<1>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	110.3665	0.264	4	110.3665	0.070	4	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HH)	C[6](C[6,6]N[6,6]O[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6]HH){1|N<3>,1|O<2>,3|H<1>}	C[6](C[6,6]N[6,6]O[6]H)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	109.9920	0.000	1	109.9920	0.000	1	109.8680	0.580	16	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:F-1:H-1:	C[6]-4:O[6]-2:F-1:F-1:	O[6](C[6]C[6]FF)(C[6]C[6]FH)	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(F)2	O[6](C[6]C[6]FF)(C[6]C[6]FH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(F)2{1|C<4>,1|F<1>,1|O<2>,2|H<1>}	114.2260	0.000	1	114.2260	0.000	1	114.2260	0.000	1	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:F-1:H-1:	C[6]-4:O[6]-2:F-1:H-1:	O[6](C[6]C[6]FH)2	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H)	O[6](C[6]C[6]FH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	117.5630	0.000	1	117.5630	0.000	1	117.5630	0.000	1	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,1|P<4>,2|H<1>}	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,1|P<4>,2|H<1>}	110.7250	0.000	1	110.7250	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	110.4250	0.000	1	110.8270	0.147	3	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.8680	0.000	1	110.8270	0.147	3	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	111.1880	0.000	1	110.8270	0.147	3	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[5]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{2|C<4>,3|H<1>}	C[6](C[6]C[5]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	111.7260	0.000	1	111.7260	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[5]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]HS)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<4>,2|C<3>,2|H<1>}	C[6](C[6]C[5]C[6]H)(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HS)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	111.0350	0.000	1	111.0350	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[5a]N[6]C)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[5a]N[6]C)(O[6]C[6])(H)2{1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,3|H<1>}	109.9520	0.288	2	109.9520	0.083	2	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[5a]N[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[5a]N[6]H)(O[6]C[6])(H)2{1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,3|H<1>}	110.2640	0.000	1	110.2640	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6,6]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{2|C<4>,3|H<1>}	C[6](C[6]C[6,6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|N<4>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<4>,3|H<1>}	109.2350	0.000	1	109.2350	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|N<3>,2|C<4>,2|H<1>}	110.5365	0.900	2	110.5365	0.810	2	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.3010	0.037	2	110.7297	0.980	3	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{2|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	109.5870	0.000	1	110.7297	0.980	3	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	110.5910	0.000	1	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	110.4560	0.000	1	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	110.7670	0.633	3	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	111.6353	0.830	3	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<4>,3|H<1>}	111.9205	2.750	2	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,3|H<1>}	111.2260	0.000	1	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,4|H<1>}	109.5330	4.756	4	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	110.6170	0.877	4	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	110.4990	0.000	1	110.7210	4.809	20	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.4090	0.000	1	111.4090	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HP)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,1|P<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HP)(O[6]C[6])(H)2{1|C<4>,4|H<1>}	110.3910	0.000	1	110.3910	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	109.9690	0.180	2	109.9690	0.032	2	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<3>,1|O<2>,3|H<1>}	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	110.0840	0.000	1	110.0840	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[4,4,6]HH)(O[6]C[6])(H)2	C[6](C[6]N[4,4,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[4,4,6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[4,4,6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	110.1210	0.000	1	110.1210	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[4,6]HH)(O[6]C[6])(H)2	C[6](C[6]N[4,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[4,6]HH)(O[6]C[6])(H)2{1|B<4>,2|C<4>,2|H<1>}	C[6](C[6]N[4,6]HH)(O[6]C[6])(H)2{1|B<4>,2|C<4>,2|H<1>}	108.8640	0.000	1	108.8640	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2{1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]N[5,6]HH)(O[6]C[6])(H)2{1|N<2>,2|C<4>,2|H<1>}	110.5870	0.000	1	110.5870	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	111.1127	1.294	3	111.1127	1.675	3	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	108.4240	0.426	2	108.4240	0.181	2	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	108.0180	0.000	1	108.0180	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<2>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	112.6230	3.158	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<4>,2|H<1>}	110.2254	0.573	8	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>}	109.9019	0.765	403	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<2>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<2>,2|H<1>}	109.5071	0.576	9	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	109.7521	0.548	7	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|P<3>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|P<3>,2|H<1>}	110.7070	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|P<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|P<4>,2|H<1>}	109.9071	0.450	34	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|P<5>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|P<5>,2|H<1>}	111.9120	1.680	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<2>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<2>,2|H<1>}	109.8130	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>}	110.2241	0.670	9	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,3|H<1>}	110.1492	2.020	14	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ru<9>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ru<9>,1|C<4>,2|H<1>}	110.0580	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>}	109.6618	0.896	253	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,4|H<1>}	110.2010	1.079	126	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cd<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cd<3>,2|C<4>,2|H<1>}	109.6260	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cd<5>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cd<5>,2|C<4>,2|H<1>}	109.3685	1.073	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cd<6>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cd<6>,2|C<4>,2|H<1>}	109.4780	0.373	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Co<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Co<4>,2|C<4>,2|H<1>}	109.4620	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Co<6>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Co<6>,1|C<4>,3|H<1>}	108.8670	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Co<6>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Co<6>,2|C<4>,2|H<1>}	108.8925	0.530	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<4>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<4>,1|C<4>,3|H<1>}	109.7970	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<4>,2|C<4>,2|H<1>}	109.2175	0.168	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<5>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<5>,1|C<4>,3|H<1>}	109.6839	0.739	11	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<5>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Cu<5>,2|C<4>,2|H<1>}	109.0704	0.548	5	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Eu<13>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Eu<13>,2|C<4>,2|H<1>}	109.7410	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Fe<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Fe<4>,2|C<4>,2|H<1>}	109.3280	0.051	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Fe<5>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Fe<5>,2|C<4>,2|H<1>}	108.9400	0.764	3	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ir<6>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ir<6>,2|C<4>,2|H<1>}	109.0134	1.076	5	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ir<8>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ir<8>,1|C<4>,3|H<1>}	110.0290	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Mn<5>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Mn<5>,2|C<4>,2|H<1>}	108.9660	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Mn<6>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Mn<6>,2|C<4>,2|H<1>}	109.7350	0.553	3	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Mn<7>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Mn<7>,2|C<4>,2|H<1>}	108.2210	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|N<2>,2|C<4>,2|H<1>}	109.1255	0.276	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ni<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ni<4>,2|C<4>,2|H<1>}	109.7857	0.588	8	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ni<5>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ni<5>,2|C<4>,2|H<1>}	110.4270	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ni<6>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ni<6>,2|C<4>,2|H<1>}	109.4668	0.528	6	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|O<1>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|O<1>,2|C<4>,2|H<1>}	109.3570	0.174	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.2790	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pd<4>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pd<4>,1|C<4>,3|H<1>}	110.2810	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pd<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pd<4>,2|C<4>,2|H<1>}	109.8768	0.641	5	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pt<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pt<4>,2|C<4>,2|H<1>}	110.0150	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pt<6>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Pt<6>,1|C<4>,3|H<1>}	110.5330	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ru<6>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Ru<6>,2|C<4>,2|H<1>}	108.7957	1.216	10	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Si<4>,1|B<4>,1|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Si<4>,1|B<4>,1|C<4>,2|H<1>}	109.4640	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Te<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Te<3>,2|C<4>,2|H<1>}	110.8360	1.411	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|W<9>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|W<9>,2|C<4>,2|H<1>}	109.4260	0.376	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<4>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<4>,1|C<4>,3|H<1>}	110.3660	0.151	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<4>,2|C<4>,2|H<1>}	109.4390	0.272	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<5>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<5>,1|C<4>,3|H<1>}	109.5830	0.000	1	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<5>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<5>,2|C<4>,2|H<1>}	109.0705	0.949	6	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<6>,1|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|Zn<6>,1|C<4>,3|H<1>}	110.1880	0.086	2	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	109.7736	0.744	71	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	109.6898	0.553	17	109.8397	0.799	1059	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]CH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]CH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	110.3935	0.237	2	110.3935	0.056	2	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	109.5918	2.179	533	109.6022	4.656	547	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<3>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Cu<5>,1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Cu<5>,1|C<4>,2|H<1>}	110.0265	1.081	4	109.6022	4.656	547	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<3>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Li<3>,1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Li<3>,1|C<4>,2|H<1>}	109.3680	0.419	2	109.6022	4.656	547	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<3>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Li<4>,1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Li<4>,1|C<4>,2|H<1>}	110.2830	0.000	1	109.6022	4.656	547	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<3>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Mg<4>,1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Mg<4>,1|C<4>,2|H<1>}	109.7325	0.634	6	109.6022	4.656	547	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|O<3>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Mn<6>,1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|Mn<6>,1|C<4>,2|H<1>}	112.4280	0.000	1	109.6022	4.656	547	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{2|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	C[6](C[6]O[6]HO)(O[6]C[6])(H)2{1|C<4>,2|H<1>}	110.2320	0.000	1	110.2320	0.000	1	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<3>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|B<4>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|B<4>,1|C<4>,2|H<1>}	111.3780	0.000	1	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<3>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Os<3>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Os<3>,1|C<4>,2|H<1>}	114.1990	0.000	1	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<3>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Os<4>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Os<4>,1|C<4>,2|H<1>}	108.6070	0.000	1	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<3>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Pd<4>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Pd<4>,1|C<4>,2|H<1>}	112.6330	0.386	2	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<3>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Ru<6>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Ru<6>,1|C<4>,2|H<1>}	112.6523	0.486	3	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<4>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|W<6>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|W<6>}	111.9420	2.636	2	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<4>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Os<4>,1|Os<5>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{1|Os<4>,1|Os<5>,1|C<4>,2|H<1>}	111.7020	0.000	1	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)2{1|S<4>,4|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{2|Os<3>,1|C<4>,2|H<1>}	C[6](C[6]S[6]HH)(O[6]C[6])(H)2{2|Os<3>,1|C<4>,2|H<1>}	111.4895	0.385	2	111.9978	2.262	13	109.7979	2.184	1671	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:1:1:	C[6]-4:C[6]-4:	P[6]-4:O[6]-2:H-1:H-1:	P[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]P[6]HH)2	C[6](P[6]C[6]OO)(O[6]C[6])(H)2	C[6](P[6]C[6]OO)(O[6]C[6])(H)2	O[6](C[6]P[6]HH)2{1|C<4>,2|O<1>,2|O<2>}	C[6](P[6]C[6]OO)(O[6]C[6])(H)2{1|P<4>,4|H<1>}	C[6](P[6]C[6]OO)(O[6]C[6])(H)2{1|P<4>,4|H<1>}	113.6950	0.272	2	113.6950	0.074	2	113.6950	0.074	2	109.8609	2.437	1721	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[5,6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[5,6]HO)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(OC[5])(H)	O[6](C[6]C[5,6]HH)(C[6]C[5,6]HO){1|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|O<2>,3|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(OC[5])(H){4|C<4>,4|H<1>}	115.6500	0.000	1	115.6500	0.000	1	115.6500	0.000	1	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HO)	C[6](C[5,6]C[5,5]C[5,6]H)(O[6]C[6])(H)2	C[6](C[6]C[5,6]CH)(O[6]C[6])(OH)(H)	O[6](C[6]C[5,6]HH)(C[6]C[6]HO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,5]C[5,6]H)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[6](C[6]C[5,6]CH)(O[6]C[6])(OH)(H){1|C<3>,1|C<4>,3|H<1>}	111.9010	0.000	1	111.9010	0.000	1	111.7380	1.012	5	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]C)(O[6]C[6])(H)2	C[6](C[6]C[5,6]CH)(O[6]C[6])(OH)(H)	O[6](C[6]C[5,6]HH)(C[6]C[6]HO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[5,6]C[5,6]O[5]C)(O[6]C[6])(H)2{2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]CH)(O[6]C[6])(OH)(H){1|C<4>,1|O<2>,3|H<1>}	109.9690	0.000	1	109.9690	0.000	1	111.7380	1.012	5	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[5,6]HH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2{2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC)(H){1|C<4>,1|O<2>,3|H<1>}	112.2733	0.126	3	112.2733	0.016	3	111.7380	1.012	5	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6,6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6,6]HO)	C[6](C[6,6]C[6,6]O[6]O)(O[6]C[6])(H)2	C[6](C[6,6]C[6,6]2H)(O[6]C[6])(OC)(H)	O[6](C[6]C[6,6]HH)(C[6]C[6,6]HO){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]O[6]O)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6,6]2H)(O[6]C[6])(OC)(H){1|C<4>,2|C<3>,4|H<1>}	113.7480	0.000	1	113.7480	0.000	1	113.7480	0.000	1	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]HO)	C[6](C[6,6]C[6,6]2H)(O[6]C[6])(H)2	C[6](C[6]C[6,6]CH)(O[6]C[6])(OH)(H)	O[6](C[6]C[6,6]HH)(C[6]C[6]HO){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]2H)(O[6]C[6])(H)2{1|N<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(OH)(H){2|C<4>,3|H<1>}	112.7410	0.000	1	112.7410	0.000	1	112.7410	0.000	1	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH){1|Cr<9>,1|H<1>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){4|C<4>,5|H<1>}	110.5523	0.865	3	110.5523	0.749	3	110.5523	0.749	3	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){3|C<4>,6|H<1>}	110.5871	0.790	12	110.5871	0.624	12	110.5871	0.624	12	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]BrH)(O[6]C[6])(CC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|Br<1>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(O[6]C[6])(CC)(H){1|C<4>,4|H<1>}	111.4870	0.000	1	111.4870	0.000	1	111.4870	0.000	1	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(NC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(NC)(H){1|C<4>,4|H<1>}	110.5100	0.000	1	110.5100	0.000	1	110.4930	1.797	3	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(NC[5])(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NC[5])(H){1|C<4>,1|O<2>,3|H<1>}	111.8250	0.000	1	111.8250	0.000	1	110.4930	1.797	3	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H){1|C<4>,1|O<2>,3|H<1>}	109.1440	0.000	1	109.1440	0.000	1	110.4930	1.797	3	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H){1|C<4>,4|H<1>}	113.1720	0.000	1	113.1720	0.000	1	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|C<4>,4|H<1>}	113.6275	2.522	4	113.6275	6.361	4	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(OC[5])(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC[5])(H){1|C<4>,4|H<1>}	113.6250	0.000	1	113.6250	0.000	1	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H){1|C<4>,4|H<1>}	110.7540	0.000	1	110.7540	0.000	1	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6a])(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6a])(H){1|C<4>,4|H<1>}	113.5382	1.654	5	113.5382	2.734	5	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(ON[5])(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(ON[5])(H){1|C<4>,4|H<1>}	115.2800	0.000	1	115.2800	0.000	1	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|C<3>,1|C<4>,3|H<1>}	110.7865	0.356	2	110.7865	0.127	2	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]O[6]HH)(O[6]C[6])(OC)(H){1|C<4>,2|H<1>}	112.4300	0.000	1	112.4300	0.000	1	113.0647	3.593	16	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6,6]C[6]H)(O[6]C[6])2(H)	O[6](C[6]C[6]O[6]H)(C[6]C[6]HH){3|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6,6]C[6]H)(O[6]C[6])2(H){4|C<4>,7|H<1>}	111.1410	0.095	2	111.1410	0.009	2	111.1410	0.009	2	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HS)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HS){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H){1|C<4>,4|H<1>}	113.4098	1.487	4	113.4098	2.212	4	112.5206	5.612	5	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[6]HH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|C<4>,1|O<2>,3|H<1>}	108.9640	0.000	1	108.9640	0.000	1	112.5206	5.612	5	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:Se-2:H-1:	O[6](C[6]C[6]SeH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HS)(O[6]C[6])(SeC)(H)	O[6](C[6]C[6]SeH)(C[6]C[6]HH){1|C<4>,1|S<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|Se<2>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HS)(O[6]C[6])(SeC)(H){1|C<4>,4|H<1>}	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	P-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6]HH)(C[6]O[6]HP)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](PC[6a]C[6]O)(O[6]C[6])2(H)	O[6](C[6]C[6]HH)(C[6]O[6]HP){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,1|P<4>,3|H<1>}	C[6](PC[6a]C[6]O)(O[6]C[6])2(H){1|C<4>,4|H<1>}	108.8060	0.518	2	108.8060	0.268	2	108.8060	0.268	2	111.8438	3.656	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:2:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:O[6]-2:C-4:	O[6](C[6]C[6]O[6]C)(C[6]C[6,6]HH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(CH3)	O[6](C[6]C[6]O[6]C)(C[6]C[6,6]HH){1|Cr<9>,1|H<1>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(CH3){4|C<4>,5|H<1>}	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){2|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<1>,2|H<1>}	111.8020	0.000	1	111.8020	0.000	1	111.5908	1.302	6	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H){1|C<4>,4|H<1>}	110.3735	0.448	2	110.3735	0.200	2	111.5908	1.302	6	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	111.8185	0.264	2	111.8185	0.070	2	111.5908	1.302	6	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHN)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHN)(H){1|C<4>,1|O<2>,3|H<1>}	113.3590	0.000	1	113.3590	0.000	1	111.5908	1.302	6	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|Cl<1>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H){1|C<4>,4|H<1>}	110.8890	0.000	1	110.8890	0.000	1	113.0224	4.092	9	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|C<4>,1|O<2>,3|H<1>}	112.0950	2.550	3	112.0950	6.501	3	113.0224	4.092	9	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(NCuC)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<3>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NCuC)(H){1|C<4>,1|O<3>,3|H<1>}	114.6240	0.200	4	114.6240	0.040	4	113.0224	4.092	9	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H)	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H){1|C<4>,1|O<2>,3|H<1>}	111.5320	0.000	1	111.5320	0.000	1	113.0224	4.092	9	112.4498	3.330	15	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[4,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[4,6]HH)(C[6]C[6]CH)	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2	C[6](C[6]C[4,6]HO)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[4,6]HH)(C[6]C[6]CH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[4,6]C[4,6]C[4]H)(O[6]C[6])(H)2{1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6](C[6]C[4,6]HO)(O[6]C[6])(CCHH)(H){1|C<2>,1|C<4>,1|N<3>,2|H<1>}	112.4940	0.000	2	112.4940	0.000	2	112.4940	0.000	2	112.2350	1.987	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]CH)	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2	C[6](C[6]N[5,6]HH)(O[6]C[6])(CHHN)(H)	O[6](C[6]C[5,6]HH)(C[6]C[6]CH){1|C<4>,1|N<4>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(H)2{4|C<4>,4|H<1>}	C[6](C[6]N[5,6]HH)(O[6]C[6])(CHHN)(H){2|C<4>,3|H<1>}	110.2960	0.000	1	110.2960	0.000	1	110.2960	0.000	1	112.2350	1.987	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[3x6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[3x6]CH)(C[6]C[6,6]HH)	C[6](C[6,6]C[5a,6]C[3x6]C)(O[6]C[6])(H)2	C[6](C[3x6]C[3x6]C[6,6]H)(O[6]C[6])(CH3)(H)	O[6](C[6]C[3x6]CH)(C[6]C[6,6]HH){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]C[5a,6]C[3x6]C)(O[6]C[6])(H)2{1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C[6](C[3x6]C[3x6]C[6,6]H)(O[6]C[6])(CH3)(H){2|C<4>,2|N<3>,4|H<1>}	114.3800	0.000	1	114.3800	0.000	1	114.1240	0.131	2	112.2350	1.987	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[3x6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[3x6]CH)(C[6]C[6,6]HH)	C[6](C[6,6]C[5a,6]C[3x6]H)(O[6]C[6])(H)2	C[6](C[3x6]C[3x6]C[6,6]H)(O[6]C[6])(CH3)(H)	O[6](C[6]C[3x6]CH)(C[6]C[6,6]HH){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[5a,6]C[3x6]H)(O[6]C[6])(H)2{1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C[6](C[3x6]C[3x6]C[6,6]H)(O[6]C[6])(CH3)(H){2|C<4>,2|N<3>,4|H<1>}	113.8680	0.000	1	113.8680	0.000	1	114.1240	0.131	2	112.2350	1.987	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6]CH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6,6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6]HH)(C[6]C[6]CH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	112.9660	0.000	1	112.9660	0.000	1	112.9660	0.000	1	112.2350	1.987	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2{2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	111.8447	1.013	3	111.8447	1.026	3	111.4630	1.267	4	112.2350	1.987	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<4>,3|H<1>}	110.3180	0.000	1	110.3180	0.000	1	111.4630	1.267	4	112.2350	1.987	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[4x6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[4x6]HH)(C[6]C[6]CO)	C[6](C[4x6]C[3x6]C[6,6]2)(O[6]C[6])(H)2	C[6](C[6]C[3x6]HH)(O[6]C[6])(CH3)(OH)	O[6](C[6]C[4x6]HH)(C[6]C[6]CO){2|H<1>,3|C<4>}	C[6](C[4x6]C[3x6]C[6,6]2)(O[6]C[6])(H)2{1|C<3>,1|O<2>,4|C<4>,5|H<1>}	C[6](C[6]C[3x6]HH)(O[6]C[6])(CH3)(OH){2|C<4>,3|H<1>}	114.5180	0.000	1	114.5180	0.000	1	114.5180	0.000	1	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6,6]HH)(C[6]C[6]CO)	C[6](C[6,6]C[5,6]C[6]2)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC)	O[6](C[6]C[6,6]HH)(C[6]C[6]CO){2|H<1>,3|C<4>}	C[6](C[6,6]C[5,6]C[6]2)(O[6]C[6])(H)2{1|C<3>,1|O<2>,3|H<1>,6|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC){1|C<4>,4|H<1>}	114.6020	0.000	1	114.6020	0.000	1	114.9035	0.182	2	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6,6]HH)(C[6]C[6]CO)	C[6](C[6,6]C[6,6]2H)(O[6]C[6])(H)2	C[6](C[6]C[6,6]CH)(O[6]C[6])(CH3)(OH)	O[6](C[6]C[6,6]HH)(C[6]C[6]CO){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]2H)(O[6]C[6])(H)2{1|N<3>,1|O<2>,2|H<1>,4|C<4>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(CH3)(OH){2|C<4>,3|H<1>}	115.2050	0.000	1	115.2050	0.000	1	114.9035	0.182	2	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[3]O[6]H)(O[6]C[6])(H)2	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[3]O[6]H)(O[6]C[6])(H)2{1|H<1>,1|N<3>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<4>,2|H<1>}	113.2820	0.000	1	113.2820	0.000	1	113.4097	1.288	9	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[5]O[6]H)(O[6]C[6])(H)2	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[5]O[6]H)(O[6]C[6])(H)2{1|H<1>,1|N<3>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<4>,2|H<1>}	112.6840	0.000	1	112.6840	0.000	1	113.4097	1.288	9	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(OH)	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(OH){1|C<4>,4|H<1>}	113.6300	0.000	1	113.6300	0.000	1	113.4097	1.288	9	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH)	O[6](C[6]C[6]CO)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH){1|C<3>,1|C<4>,3|H<1>}	112.8600	0.000	1	112.8600	0.000	1	113.4097	1.288	9	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CHHI)(OC)	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHI)(OC){1|C<4>,4|H<1>}	115.1130	1.059	2	115.1130	1.122	2	113.4097	1.288	9	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH)	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH){1|C<3>,1|C<4>,3|H<1>}	112.6683	0.646	3	112.6683	0.417	3	113.4097	1.288	9	113.7510	1.343	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:1:1:	4:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]HH)(C[6]C[6]CC)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2	C[6](C[6]C[6,6]CH)(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]HH)(C[6]C[6]CC){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2{1|H<1>,1|O<1>,5|C<4>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HO)(C[6]O[6]CH)	C[6](C[6]C[6]CC)(O[6]C[6])(OH)(H)	C[6](O[6]C[6])2(CCCH)(H)	O[6](C[6]C[6]HO)(C[6]O[6]CH){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	112.5620	0.000	1	112.5620	0.000	1	112.5620	0.000	1	112.5620	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:O-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HO)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(OC)(H)	C[6](C[6]C[5,6]O)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HO)(C[6]C[6]HH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(OC)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[5,6]O)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.4560	0.000	1	113.4560	0.000	1	113.4560	0.000	1	113.4560	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:O-2:H-1:	C[6,6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]HO)(C[6]C[6,6]HO)	C[6](C[5,6]C[5,6,6]C[5]C)(O[6]C[6])(OC)(H)	C[6](C[6,6]C[5,6,6]C[6])(O[6]C[6])(OC)(H)	O[6](C[6]C[5,6]HO)(C[6]C[6,6]HO){1|C<3>,3|C<4>}	C[6](C[5,6]C[5,6,6]C[5]C)(O[6]C[6])(OC)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6,6]C[5,6,6]C[6])(O[6]C[6])(OC)(H){1|O<2>,2|H<1>,4|C<4>}	113.8750	0.000	1	113.8750	0.000	1	113.8750	0.000	1	113.8750	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:O-2:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]HO)(C[6]C[6]CH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(OC)(H)	C[6](C[6]C[5,6]O)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5,6]HO)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(OC)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]C[5,6]O)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.5850	0.000	1	113.5850	0.000	1	113.5850	0.000	1	114.4610	1.535	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	C[6](C[6]C[6]O)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]O)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	115.3370	0.000	1	115.3370	0.000	1	115.3370	0.000	1	114.4610	1.535	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3x6]-4:O[6]-2:O-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3x6]HO)(C[6]C[6,6]HH)	C[6](C[3x6]C[3x6]C[6,6]C[6])(O[6]C[6])(OH)(H)	C[6](C[6,6]C[3x6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[3x6]HO)(C[6]C[6,6]HH){1|C<3>,4|C<4>}	C[6](C[3x6]C[3x6]C[6,6]C[6])(O[6]C[6])(OH)(H){5|C<4>,6|H<1>}	C[6](C[6,6]C[3x6]C[6]C)(O[6]C[6])(H)2{1|O<2>,3|C<4>,4|H<1>}	113.0830	0.000	1	113.0830	0.000	1	113.0830	0.000	1	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|I<1>,3|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	110.0945	0.629	2	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|I<1>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.4483	0.208	4	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|O<2>,3|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|O<2>,3|H<1>}	110.4402	0.237	4	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|O<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.0905	0.105	2	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|P<4>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.3160	0.000	1	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|Si<4>,1|I<1>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	109.2910	0.000	1	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|Si<4>,1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.9560	0.431	2	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|Si<4>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	111.0940	0.503	2	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){2|P<3>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	109.6290	0.000	1	110.3821	0.275	19	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Mn<8>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H){1|I<1>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	109.2540	0.000	1	109.7570	0.832	3	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Mn<8>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H){1|P<3>,3|H<1>,5|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	109.2070	0.000	1	109.7570	0.832	3	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH)	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]H)(C[6]C[6]HH){1|Mn<8>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H){1|P<3>,4|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.8100	0.000	1	109.7570	0.832	3	110.2969	0.363	22	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:S-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]HH)(C[6]C[6,6]HS)	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(SC[6a])(H)	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6,6]HH)(C[6]C[6,6]HS){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(SC[6a])(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6,6]N[6,6]C[6]H)(O[6]C[6])(H)2{1|C<4>,1|S<2>,2|C<3>,3|H<1>}	112.7540	0.000	1	112.7540	0.000	1	112.7540	0.000	1	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]CC)(O[6]C[6])(OH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(OH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	113.0440	0.134	2	113.0440	0.018	2	111.6111	1.026	23	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]CO)(O[6]C[6])(OH)(H)	C[6](C[6]C[6]CO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HO){2|O<2>,3|C<4>}	C[6](C[6]C[6]CO)(O[6]C[6])(OH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CO)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	110.5900	0.000	1	110.5900	0.000	1	111.6111	1.026	23	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	C[6](C[6]C[6]CO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]CO)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	112.0720	0.000	1	112.0720	0.000	1	111.6111	1.026	23	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	111.7183	0.874	12	111.7183	0.765	12	111.6111	1.026	23	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	111.3528	1.019	4	111.3528	1.037	4	111.6111	1.026	23	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(ON[5])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(ON[5])(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,2|H<1>,2|O<2>}	111.4035	0.763	2	111.4035	0.582	2	111.6111	1.026	23	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HO)	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(OC)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HO){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(OC)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<4>}	109.4670	0.000	1	109.4670	0.000	1	111.6111	1.026	23	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH){1|Cr<9>,1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){1|P<3>,4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<4>}	111.3790	0.000	1	110.4963	1.020	3	110.4963	1.020	3	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH){1|Cr<9>,1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){1|S<2>,4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<4>}	109.3950	0.000	1	110.4963	1.020	3	110.4963	1.020	3	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH)	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HH){1|Cr<9>,1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]2Cr)(O[6]C[6,6])(O[6]C[6])(H){1|Si<4>,4|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(H)2{1|O<2>,2|H<1>,3|C<4>}	110.7150	0.000	1	110.4963	1.020	3	110.4963	1.020	3	111.0182	1.222	50	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[4]-4:O[6]-2:O[6]-2:H-1:	C[4]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[4]O[6]H)2	C[6](C[4]C[4]2H)(O[6]C[6])2(H)	C[6](C[4]C[4]2H)(O[6]C[6])2(H)	O[6](C[6]C[4]O[6]H)2{2|H<1>,5|C<4>}	C[6](C[4]C[4]2H)(O[6]C[6])2(H){1|O<2>,3|C<4>,6|H<1>}	C[6](C[4]C[4]2H)(O[6]C[6])2(H){1|O<2>,3|C<4>,6|H<1>}	110.2280	0.000	1	110.2280	0.000	1	110.2280	0.000	1	111.3607	1.790	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O[6]-2:H-1:	C[6,6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HO)	C[6](C[6]C[6]2C)(O[6]C[6,6])(O[6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]O[6]H)(C[6]C[6,6]HO){6|C<4>}	C[6](C[6]C[6]2C)(O[6]C[6,6])(O[6]C[6])(H){2|O<2>,4|C<4>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]C)(O[6]C[6])(OH)(H){1|O<2>,3|C<4>,4|H<1>}	112.8370	0.000	1	112.8370	0.000	1	112.8370	0.000	1	111.3607	1.790	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6]O[6]H)2	C[6](C[6]C[6]2H)(O[6]C[6])2(H)	C[6](C[6]C[6]2H)(O[6]C[6])2(H)	O[6](C[6]C[6]O[6]H)2{2|H<1>,5|C<4>}	C[6](C[6]C[6]2H)(O[6]C[6])2(H){1|O<2>,4|C<4>,6|H<1>}	C[6](C[6]C[6]2H)(O[6]C[6])2(H){1|O<2>,4|C<4>,6|H<1>}	111.0170	0.000	1	111.0170	0.000	1	111.0170	0.000	1	111.3607	1.790	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	112.3300	0.000	1	112.3300	0.000	1	112.3702	3.386	12	112.3702	3.386	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	113.0416	1.970	5	113.0416	3.879	5	112.3702	3.386	12	112.3702	3.386	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	113.2980	0.000	1	113.2980	0.000	1	112.3702	3.386	12	112.3702	3.386	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H){1|C<4>,2|H<1>,2|O<2>}	114.6220	0.000	1	114.6220	0.000	1	112.3702	3.386	12	112.3702	3.386	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	109.9100	0.205	2	109.9100	0.042	2	112.3702	3.386	12	112.3702	3.386	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	111.5825	0.387	2	111.5825	0.150	2	112.3702	3.386	12	112.3702	3.386	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]HO)(C[6]C[6]CH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(OC)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[5,6]HO)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(OC)(H){1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	113.5380	0.618	4	113.5380	0.382	4	113.4942	0.296	5	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]HO)(C[6]C[6]CH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(OC)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHI)(H)	O[6](C[6]C[5,6]HO)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(OC)(H){1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHI)(H){1|C<4>,2|H<1>,2|O<2>}	113.3190	0.000	1	113.3190	0.000	1	113.4942	0.296	5	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:S-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]HS)(C[6]C[6]CH)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(SC)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5,6]HS)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	116.2080	0.000	1	116.2080	0.000	1	116.2080	0.000	1	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|Si<4>,1|I<1>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	111.2380	0.000	1	111.6810	0.616	3	111.6810	0.616	3	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|Si<4>,1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	111.9025	0.968	2	111.6810	0.616	3	111.6810	0.616	3	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:S-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]HS)(C[6]C[6]CH)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(SC[6a])(H)	C[6](C[6]C[6,6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6,6]HS)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(SC[6a])(H){1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	112.6690	0.000	1	112.6690	0.000	1	112.6690	0.000	1	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]FH)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]FH)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	111.0310	0.412	2	111.0310	0.169	2	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	114.2257	0.817	3	114.2257	0.668	3	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	113.7340	0.000	1	114.0603	1.471	3	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	114.2235	1.668	2	114.0603	1.471	3	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(ON[5])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(ON[5])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	114.6210	0.000	1	114.6210	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[3x6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[3x6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	112.0570	0.000	1	112.0570	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5,5])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5,5])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	112.5570	0.000	1	112.5570	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5,6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	111.5800	0.000	1	111.5800	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H)	C[6](C[6]C[6]FH)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]FH)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	114.0970	0.000	1	114.0970	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	113.7090	0.000	1	113.7090	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	112.3380	0.000	1	112.3380	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	113.9633	2.148	9	113.9633	4.615	9	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	111.2983	0.477	3	111.2983	0.227	3	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	115.0600	0.193	4	115.0600	0.037	4	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	112.9575	1.186	11	112.9575	1.406	11	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	113.5058	0.121	5	113.5058	0.015	5	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	114.1580	0.000	1	113.3453	2.071	118	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	113.3384	1.443	117	113.3453	2.071	118	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHS)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHS)(H){1|C<4>,2|H<1>,2|O<2>}	114.7295	0.009	2	114.7295	0.000	2	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	115.3710	0.986	2	115.1994	0.768	21	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	115.1814	0.892	19	115.1994	0.768	21	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	110.8320	0.000	1	111.9479	1.579	52	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	111.9698	1.259	51	111.9479	1.579	52	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]N[5]H)(O[6]C[6])(OC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]N[5]H)(O[6]C[6])(OC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	112.0207	1.810	3	112.0207	3.276	3	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]N[5]H)(O[6]C[6])(OC[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]N[5]H)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	111.4000	0.000	1	111.4000	0.000	1	113.1963	2.613	244	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]N[5]H)(O[6]C[6])(SC)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]N[5]H)(O[6]C[6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	111.6760	0.000	1	111.6760	0.000	1	111.6760	0.000	1	113.1881	2.584	255	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:3:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6]C[6,6]HO)(C[6]C[6]CC)	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(CHO)	O[6](C[6]C[6,6]HO)(C[6]C[6]CC){1|C<4>,2|H<1>,2|S<2>}	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H){1|C<3>,2|H<1>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(CHO){1|C<4>,1|O<2>,3|H<1>}	113.8550	0.000	1	113.8550	0.000	1	113.8550	0.000	1	113.8550	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:1:	4:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:O-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CC)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2	O[6](C[6]C[6]CC)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2{1|C<4>,2|H<1>,2|O<2>}	118.0910	0.000	1	118.0910	0.000	1	118.0910	0.000	1	118.0910	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[4]-4:O[6]-2:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[4]O[6]C)(C[6]C[6]HH)	C[6](C[4]C[4,6]C[4]O)(O[6]C[6])2(CCHH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[4]O[6]C)(C[6]C[6]HH){1|O<2>,2|H<1>,3|C<4>}	C[6](C[4]C[4,6]C[4]O)(O[6]C[6])2(CCHH){1|C<3>,3|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	114.4105	1.737	2	114.4105	3.018	2	114.9165	1.543	6	114.1819	1.826	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[4]-4:O[6]-2:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[4]O[6]C)(C[6]C[6]HH)	C[6](C[4]C[4,6a]C[4]O)(O[6]C[6])2(CCHH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[4]O[6]C)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[4]C[4,6a]C[4]O)(O[6]C[6])2(CCHH){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	115.1695	1.144	4	115.1695	1.310	4	114.9165	1.543	6	114.1819	1.826	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:O[6]-2:O[6]-2:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]O[6]C)(C[6]C[6]HH)	C[6](C[5]C[5]O[5]H)(O[6]C[6])2(CH3)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[5]O[6]C)(C[6]C[6]HH){1|H<1>,1|O<2>,4|C<4>}	C[6](C[5]C[5]O[5]H)(O[6]C[6])2(CH3){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	113.0800	0.457	4	113.0800	0.209	4	113.0800	0.209	4	114.1819	1.826	10	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]O[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H)	C[6](O[6]C[6])2(CH3)(H)	O[6](C[6]C[6]CH)(C[6]O[6]CH){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.2628	0.527	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:N-3:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]HN)(C[6]O[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H)	C[6](O[6]C[6])2(CH3)(H)	O[6](C[6]C[6]HN)(C[6]O[6]CH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)(H){1|N<3>,2|C<4>,2|H<1>}	111.2950	0.807	5	111.2950	0.651	5	111.2950	0.651	5	111.2628	0.527	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	115.1855	0.556	2	115.1855	0.310	2	115.2180	0.322	6	115.2180	0.322	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]HN)(O[6]C[6])(CCH)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	115.2343	0.658	4	115.2343	0.433	4	115.2180	0.322	6	115.2180	0.322	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	114.0590	0.000	1	114.0590	0.000	1	114.0590	0.000	1	114.0590	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:F-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]FH)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H)	O[6](C[6]C[6]CH)(C[6]C[6]FH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.3950	0.000	1	113.3950	0.000	1	113.3950	0.000	1	113.1390	3.352	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:H-1:I-1:	O[6](C[6]C[6]CH)(C[6]C[6]HI)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)(I)	O[6](C[6]C[6]CH)(C[6]C[6]HI){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|I<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)(I){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	115.4030	0.000	2	115.4030	0.000	2	115.4030	0.000	2	113.1390	3.352	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:N-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(NC[6a]H)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	110.8990	0.000	1	110.8990	0.000	1	111.9430	1.358	4	113.1390	3.352	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:N-3:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]HH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]HH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	112.2910	1.144	3	112.2910	1.310	3	111.9430	1.358	4	113.1390	3.352	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	110.6560	0.235	2	110.6560	0.055	2	110.6560	0.055	2	111.6183	2.806	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:Se-2:H-1:	O[6](C[6]C[6]SeH)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SeC)(H)	O[6](C[6]C[6]SeH)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|Se<2>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SeC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	113.5430	0.000	1	113.5430	0.000	1	113.5430	0.000	1	111.6183	2.806	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	112.1806	1.068	5	112.1806	1.141	5	111.4968	1.573	8	111.4968	1.573	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<3>,1|C<4>,3|H<1>}	110.3570	0.325	3	110.3570	0.106	3	111.4968	1.573	8	111.4968	1.573	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:1:	4:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6,6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]CC)(C[6]C[6,6]CH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]CC)(C[6]C[6,6]CH){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H){1|C<3>,3|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)2{1|C<4>,2|C<3>,5|H<1>}	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:3:3:	3:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-3:C-3:	C[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CC)2	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2	C[6](C[6]C[6]C)(O[6]C[6])(CH3)2	O[6](C[6]C[6]CC)2{2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2{1|C<3>,3|C<4>}	C[6](C[6]C[6]C)(O[6]C[6])(CH3)2{2|C<3>,2|C<4>}	119.5300	0.000	1	119.5300	0.000	1	119.5300	0.000	1	119.5300	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]O[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CN[5]HH)(H)	C[6](O[6]C[6])2(H)2	O[6](C[6]C[6]CH)(C[6]O[6]HH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CN[5]HH)(H){1|O<2>,4|H<1>}	C[6](O[6]C[6])2(H)2{2|C<4>,3|H<1>}	110.7450	0.000	1	110.7450	0.000	1	110.7450	0.000	1	110.7450	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]O[6]CH)	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H)	C[6](O[6]C[6])2(CCCH)(H)	O[6](C[6]C[6]CH)(C[6]O[6]CH){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](O[6]C[6])2(CCCH)(H){1|O<2>,2|C<4>,2|H<1>}	112.9590	0.000	1	112.9590	0.000	1	111.9068	0.246	9	111.9068	0.246	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]O[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](O[6]C[6])2(CCHH)(H)	O[6](C[6]C[6]CH)(C[6]O[6]CH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CCHH)(H){2|C<4>,3|H<1>}	111.8200	0.000	1	111.8200	0.000	1	111.9068	0.246	9	111.9068	0.246	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]O[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](O[6]C[6])2(CH3)(H)	O[6](C[6]C[6]CH)(C[6]O[6]CH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](O[6]C[6])2(CH3)(H){1|N<3>,2|C<4>,2|H<1>}	111.7562	0.223	5	111.7562	0.050	5	111.9068	0.246	9	111.9068	0.246	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]O[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C[6](O[6]C[6])2(CH3)(H)	O[6](C[6]C[6]CH)(C[6]O[6]CH){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](O[6]C[6])2(CH3)(H){2|C<4>,3|H<1>}	111.8005	0.722	2	111.8005	0.521	2	111.9068	0.246	9	111.9068	0.246	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[3x6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[3x6]CH)(C[6]O[6]CC)	C[6](C[3x6]C[4,6,6]C[3x6]C)(O[6]C[6])(CCHI)(H)	C[6](O[6]C[3x6])(O[6]C[6])(CH3)2	O[6](C[6]C[3x6]CH)(C[6]O[6]CC){3|C<4>}	C[6](C[3x6]C[4,6,6]C[3x6]C)(O[6]C[6])(CCHI)(H){1|O<2>,2|H<1>,5|C<4>}	C[6](O[6]C[3x6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6,6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6,6]CH)(C[6]O[6]CC)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(O[6]C[6])(CHOO)(H)	C[6](O[6]C[5,6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6,6]CH)(C[6]O[6]CC){3|C<4>}	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(O[6]C[6])(CHOO)(H){1|C<3>,1|O<2>,3|H<1>,6|C<4>}	C[6](O[6]C[5,6,6])(O[6]C[6])(CH3)2{1|C<3>,1|H<1>,3|C<4>}	113.0030	0.000	1	113.0030	0.000	1	113.0030	0.000	1	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]CH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]C[5]N)(O[6]C[6])(CH3)(H)	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]CH)(C[6]O[6]CC){1|N<3>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]N)(O[6]C[6])(CH3)(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{1|H<1>,4|C<4>}	117.3210	0.000	1	117.3210	0.000	1	114.7903	5.412	3	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]CH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H)	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]CH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	114.3050	0.000	1	113.5250	1.217	2	114.7903	5.412	3	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]CH)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H)	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]CH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H){1|H<1>,1|O<2>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	112.7450	0.000	1	113.5250	1.217	2	114.7903	5.412	3	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]CH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CC[6]HH)(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CC[6]HH)(H){1|O<2>,2|H<1>,5|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	111.8230	0.225	2	111.8230	0.051	2	112.7668	1.219	4	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6,6]CH)(C[6]O[6]CC)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H)	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2	O[6](C[6]C[6,6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H){1|N<3>,1|O<2>,2|H<1>,4|C<4>}	C[6](O[6]C[6,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	113.7105	0.206	2	113.7105	0.042	2	112.7668	1.219	4	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(CCCH)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>}	113.2560	0.000	1	113.2560	0.000	1	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){3|C<4>}	C[6](C[6]C[6]CC)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>}	111.2490	0.000	1	111.2490	0.000	1	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>}	113.7050	1.489	3	113.7050	2.218	3	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6]CH)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>}	113.4680	0.000	1	113.4680	0.000	1	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]CN)(O[6]C[6])(CCHO)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|C<3>,1|C<4>,1|N<3>}	C[6](C[6]C[6]CN)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{2|C<4>,3|H<1>}	114.9380	0.000	1	114.9380	0.000	1	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>}	114.7463	0.117	4	114.7463	0.014	4	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{2|C<4>,3|H<1>}	115.6020	0.000	1	115.6020	0.000	1	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]O[6]CC)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6]CH)(C[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{2|C<4>,3|H<1>}	114.6900	0.000	1	114.6900	0.000	1	114.1002	1.597	13	113.7725	2.340	22	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]HH)	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(CCHH)(H)	C[6](C[6]N[6,6]O)(O[6]C[6])(H)2	O[6](C[6]C[6,6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]N[6,6]O)(O[6]C[6])(H)2{1|H<1>,3|C<4>}	109.2990	0.000	1	109.2990	0.000	1	109.2990	0.000	1	109.2990	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH)	C[6](C[5,6]C[5,6]2H)(O[6]C[6])(CH3)(H)	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH){1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,6]2H)(O[6]C[6])(CH3)(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H){2|C<3>,3|C<4>,4|H<1>}	112.1450	1.075	6	112.1450	1.156	6	111.9127	1.485	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H)	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H){2|C<3>,3|C<4>,4|H<1>}	110.2130	0.000	1	110.2130	0.000	1	111.9127	1.485	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH){1|C<4>,1|N<3>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H){1|O<2>,3|C<3>,5|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	110.8740	0.000	1	112.0655	2.839	2	111.9127	1.485	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH)	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CH){1|N<3>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5]C[6]N[5])(O[6]C[6])(CCCH)(H){1|C<4>,2|C<3>,2|O<2>,5|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	113.2570	0.000	1	112.0655	2.839	2	111.9127	1.485	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]CH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H)	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6,6]CH){1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6,6])(O[6]C[6])(H){2|C<3>,3|C<4>,4|H<1>}	112.2765	0.093	2	112.2765	0.009	2	112.2765	0.009	2	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]H)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(OC[6])(H){2|C<4>,2|H<1>}	113.2550	0.000	1	113.2550	0.000	1	113.6013	0.203	3	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]H)(O[6]C[6])(OC)(H){1|H<1>,3|C<4>}	113.4390	0.000	1	113.4390	0.000	1	113.6013	0.203	3	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]N)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]N)(O[6]C[6])(OC[6])(H){2|C<4>,2|H<1>}	114.1100	0.000	1	114.1100	0.000	1	113.6013	0.203	3	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]N[6])(O[6]C[6])2(H)	O[6](C[6]C[6]O[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]N[6])(O[6]C[6])2(H){1|Re<6>,2|C<3>,3|C<4>,3|H<1>}	111.2520	0.498	2	111.2520	0.248	2	111.2520	0.248	2	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|S<2>,2|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(SC[6a])(H){2|C<4>,2|H<1>}	111.0490	2.912	2	111.0490	8.479	2	111.0490	8.479	2	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,3|C<4>,4|H<1>}	109.5630	0.000	1	109.5630	0.000	1	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	111.9365	1.056	2	111.3123	1.726	3	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|H<1>,5|C<4>}	110.0640	0.000	1	111.3123	1.726	3	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,3|C<4>,4|H<1>}	108.7960	0.000	1	108.7960	0.000	1	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HN)(O[6]C[6])(CCCH)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6](C[6]C[6]HN)(O[6]C[6])(CCCH)(H){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	111.7430	0.000	1	111.7430	0.000	1	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,3|C<4>,4|H<1>}	108.7000	0.000	1	109.8710	2.742	2	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	111.0420	0.000	1	109.8710	2.742	2	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,3|C<4>,4|H<1>}	110.0580	0.000	1	110.0580	0.000	1	110.4266	1.805	9	111.5190	2.397	27	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:C-4:	O[6](C[6]C[6a]O[6]C)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(CF3)	O[6](C[6]C[6a]O[6]C)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(CF3){2|C<3>,3|C<4>,4|H<1>}	113.1713	0.904	3	113.1713	0.817	3	113.3852	0.728	4	113.3852	0.728	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:2:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:O[6]-2:O[6]-2:C-4:	O[6](C[6]C[6a]O[6]C)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHN)(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(CF3)	O[6](C[6]C[6a]O[6]C)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHN)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(CF3){2|C<3>,3|C<4>,4|H<1>}	114.0270	0.000	1	114.0270	0.000	1	113.3852	0.728	4	113.3852	0.728	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H)	C[6](C[6]C[6]O)(O[6]C[6])(CC[3]HH)(H)	O[6](C[6]C[6]CH)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]O)(O[6]C[6])(CC[3]HH)(H){2|C<4>,3|H<1>}	118.6450	0.000	1	118.6450	0.000	1	114.4348	6.571	5	113.7933	7.726	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)2{1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(CCHH)(H){2|C<4>,2|H<1>}	113.7100	0.000	2	113.7100	0.000	2	114.4348	6.571	5	113.7933	7.726	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]N[5]H)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)2{1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]C[6]N[5]H)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]H)(O[6]C[6])(CCHH)(H){2|C<4>,2|H<1>}	113.0545	1.923	2	113.0545	3.696	2	114.4348	6.571	5	113.7933	7.726	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	N[6]-3:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]N[6]CH)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H)	C[6](N[6]C[6]H)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]N[6]CH){2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|N<3>,2|C<4>,2|H<1>}	C[6](N[6]C[6]H)(O[6]C[6])(CHHO)(H){2|H<1>,3|C<4>}	110.5860	0.000	1	110.5860	0.000	1	110.5860	0.000	1	113.7933	7.726	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	N[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]CH)(C[6]N[6]CC)	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(CF3)(H)	C[6](N[6]C[5,6]C)(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]CH)(C[6]N[6]CC){4|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(CF3)(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6](N[6]C[5,6]C)(O[6]C[6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	115.4820	0.000	1	115.4820	0.000	1	115.4820	0.000	1	114.3140	2.728	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	N[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CH)(C[6]N[6]CC)	C[6](C[6]C[6]HO)(O[6]C[6])(CC[6]HO)(H)	C[6](N[6]C[6]C)(O[6]C[6])(CH3)2	O[6](C[6]C[6]CH)(C[6]N[6]CC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CC[6]HO)(H){1|N<3>,2|C<4>,2|H<1>}	C[6](N[6]C[6]C)(O[6]C[6])(CH3)2{2|C<4>,3|H<1>}	113.1460	0.000	1	113.1460	0.000	1	113.1460	0.000	1	114.3140	2.728	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:3:2:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C[6a]-3:O[6]-2:O[6]-2:	O[6](C[6]C[6a]2O[6])(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6a]C[6a]2)2(O[6]C[6])2	O[6](C[6]C[6a]2O[6])(C[6]C[6]CH){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6a]C[6a]2)2(O[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	114.2028	0.447	12	114.2028	0.200	12	114.2028	0.200	12	114.2028	0.200	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:C-4:O[6]-2:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]H)(CC[6a]2H)(O[6]C[6])(H)	O[6](C[6]C[6]CH)2{1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)(CC[6a]2H)(O[6]C[6])(H){2|C<4>,2|H<1>}	112.4260	0.000	1	112.4260	0.000	1	111.6725	1.136	2	111.6725	1.136	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	3:4:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-3:C-4:O[6]-2:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]H)(CC[6a]HH)(O[6]C[6])(H)	O[6](C[6]C[6]CH)2{1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)(CC[6a]HH)(O[6]C[6])(H){2|C<4>,2|H<1>}	110.9190	0.000	1	110.9190	0.000	1	111.6725	1.136	2	111.6725	1.136	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,5,6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,5,6,6]CH)(C[6]C[6]HH)	C[6](C[5,5,6,6]C[3,5,6]C[5,6,6]O[5,5])(O[6]C[6])(CHHN)(H)	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,5,6,6]CH)(C[6]C[6]HH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5,5,6,6]C[3,5,6]C[5,6,6]O[5,5])(O[6]C[6])(CHHN)(H){1|O<2>,4|C<4>,4|H<1>}	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	111.4650	0.346	2	111.4650	0.120	2	111.4650	0.120	2	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6a]C[5]C[6])(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]CH)(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,6a]C[5]C[6])(O[6]C[6])(CCHH)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H)	C[6](C[6,6]C[5a,6]C[6,6]H)(O[6]C[6])(H)2	O[6](C[6]C[6,6]CH)(C[6]C[6,6]HH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[6,6]C[5a,6]C[6,6]H)(O[6]C[6])(H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCCH)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]CH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCCH)(H){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:F-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]FH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H)	O[6](C[6]C[6]CH)(C[6]C[6]FH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(F)(H){1|O<2>,2|C<4>,2|H<1>}	114.5390	0.000	1	114.5390	0.000	1	114.5390	0.000	1	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[3,6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[3,6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[3,6]HH)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	114.6013	0.567	3	114.6013	0.322	3	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CC3)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(CC3)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|H<1>,2|C<3>,2|C<4>}	111.3640	0.000	1	111.3640	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CBrCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CBrCH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.7860	0.553	2	111.7860	0.306	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,1|N<2>,2|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(H)2{1|H<1>,1|N<2>,2|C<4>}	110.8440	0.000	1	110.8440	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	110.6245	0.832	2	110.6245	0.693	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	110.8190	1.168	2	110.8190	1.365	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHS)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHS)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	113.3195	0.199	2	113.3195	0.039	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CN[5]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CN[5]HH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.9600	0.000	1	111.9600	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HN)(O[6]C[6])(CBr3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CBr3)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	113.6130	0.000	1	113.6130	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	111.5400	0.000	1	111.2845	0.131	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	111.0290	0.000	1	111.2845	0.131	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CCCO)(H)	C[6](C[6]C[5]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCCO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[5]C[6]H)(O[6]C[6])(H)2{4|C<4>,4|H<1>}	112.1425	0.081	2	112.1425	0.007	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	112.1167	1.447	10	112.1167	2.093	10	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	110.9565	0.462	2	110.9565	0.213	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HP)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,1|P<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HP)(O[6]C[6])(H)2{1|O<2>,2|C<4>,2|H<1>}	111.3040	0.000	1	111.3040	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|S<2>,3|H<1>}	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	112.7070	0.000	1	112.8210	0.026	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|S<4>,3|H<1>}	C[6](C[6]C[6]HS)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	112.9350	0.000	1	112.8210	0.026	2	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCHH)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.8610	0.000	1	111.8610	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]N[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<4>,2|C<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,4|H<1>}	C[6](C[6]N[6]CC)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	110.9640	0.000	1	110.9640	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|H<1>,1|S<4>,2|C<4>}	111.3960	0.000	1	111.3960	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]N[6]HH)(O[6]C[6])(CClHH)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CClHH)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|H<1>,1|S<4>,2|C<4>}	110.7370	0.000	1	110.7370	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|H<1>,1|S<4>,2|C<4>}	110.1053	0.418	3	110.1053	0.175	3	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|H<1>,1|S<4>,2|C<4>}	111.0590	0.000	1	111.0590	0.000	1	111.8547	1.864	42	111.9279	1.816	48	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[3,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[3,6]CH)(C[6]C[6]HO)	C[6](C[3,6]C[3,6]O[3]C)(O[6]C[6])(CH3)(H)	C[6](C[6]C[3,6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[3,6]CH)(C[6]C[6]HO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[3,6]C[3,6]O[3]C)(O[6]C[6])(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[3,6]HH)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	114.6205	0.234	2	114.6205	0.055	2	114.6205	0.055	2	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[3,6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[3,6]HO)(C[6]C[5,6]CH)	C[6](C[5,6]C[3,5,6]O[5]H)(O[6]C[6])(CH3)(H)	C[6](C[3,6]C[3,5,6]N[3,5]H)(O[6]C[6])(OC)(H)	O[6](C[6]C[3,6]HO)(C[6]C[5,6]CH){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[5,6]C[3,5,6]O[5]H)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[3,6]C[3,5,6]N[3,5]H)(O[6]C[6])(OC)(H){1|C<3>,2|C<4>,2|H<1>}	116.1835	1.736	2	116.1835	3.014	2	116.1835	3.014	2	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(OC)(H){1|N<3>,2|C<4>,2|H<1>}	114.3770	0.000	1	114.3770	0.000	1	112.0855	1.883	11	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.3243	1.665	4	112.3243	2.774	4	112.0855	1.883	11	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC[4])(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC[4])(H){1|O<2>,2|C<4>,2|H<1>}	111.3273	1.034	3	111.3273	1.070	3	112.0855	1.883	11	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H){1|C<4>,1|P<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.3870	0.000	1	112.3870	0.000	1	112.0855	1.883	11	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC[6a])(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	111.4490	0.519	2	111.4490	0.269	2	112.0855	1.883	11	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HS)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]HS){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CH3)(H){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(H){1|N<3>,2|C<4>,2|H<1>}	113.9070	0.000	1	113.9070	0.000	1	112.6370	4.326	4	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HS)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	112.2137	2.327	3	112.2137	5.413	3	112.6370	4.326	4	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]HO)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(OH)(H)	O[6](C[6]C[6,6]CH)(C[6]C[6]HO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CC[6]HH)(H){2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(OH)(H){1|H<1>,1|O<2>,3|C<4>}	110.2420	0.000	1	110.2420	0.000	1	114.7825	5.049	6	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]HO)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6,6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6,6]CH)(C[6]C[6]HO){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(CH3)(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6,6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	115.8935	0.538	2	115.8935	0.290	2	114.7825	5.049	6	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]HO)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6,6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6,6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(CH3)(H){2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6,6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	115.5553	0.198	3	115.5553	0.039	3	114.7825	5.049	6	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]HS)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6,6]HO)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[6,6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(CHHO)(H){1|O<2>,1|S<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	115.1700	0.000	1	115.1700	0.000	1	115.1700	0.000	1	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){4|H<1>,5|C<4>}	110.9663	0.226	4	110.9663	0.051	4	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|I<1>,4|C<4>,4|H<1>}	111.3245	0.344	4	111.0715	0.661	10	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|O<2>,4|C<4>,4|H<1>}	110.5140	0.576	2	111.0715	0.661	10	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|P<4>,4|C<4>,4|H<1>}	109.9100	0.000	1	111.0715	0.661	10	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){1|Si<4>,4|C<4>,4|H<1>}	110.8480	0.064	2	111.0715	0.661	10	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Fe<10>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Fe)(O[6]C[6])2(H){2|P<3>,3|H<1>,4|C<4>}	112.7830	0.000	1	111.0715	0.661	10	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Mn<8>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H){1|I<1>,4|C<4>,4|H<1>}	112.1910	0.000	1	111.5237	0.363	3	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Mn<8>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H){1|P<3>,3|H<1>,5|C<4>}	111.0190	0.000	1	111.5237	0.363	3	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[5]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H)	O[6](C[6]C[5]O[6]H)(C[6]C[6]CH){1|Mn<8>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5]C[5]2Mn)(O[6]C[6])2(H){1|P<3>,4|C<4>,4|H<1>}	111.3610	0.000	1	111.5237	0.363	3	111.1265	0.464	17	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6,6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]HO)(C[6]C[6]CH)	C[6](C[6]C[6,6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(OC)(H)	O[6](C[6]C[6,6]HO)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6,6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<4>,2|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(OC)(H){1|S<4>,2|H<1>,3|C<4>}	115.1520	0.030	2	115.1520	0.001	2	115.1520	0.001	2	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-2:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CC)(H)	O[6](C[6]C[6]CH)2{1|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC)(H){1|H<1>,1|O<1>,2|C<4>}	112.1180	0.317	2	112.1180	0.100	2	111.4597	1.350	3	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-2:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CC)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CC)(H){1|O<2>,2|C<4>,2|H<1>}	110.1430	0.000	1	110.1430	0.000	1	111.4597	1.350	3	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H){1|O<2>,2|C<4>,2|H<1>}	112.0020	0.488	2	112.0020	0.238	2	111.5856	2.740	12	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(NN)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(NN)(H){1|O<2>,2|C<4>,2|H<1>}	113.8290	0.000	1	113.8290	0.000	1	111.5856	2.740	12	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NC)(H){1|O<2>,2|C<4>,2|H<1>}	111.5525	1.915	6	111.5525	3.669	6	111.5856	2.740	12	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NN)(H){1|O<2>,2|C<4>,2|H<1>}	110.6263	1.307	3	110.6263	1.707	3	111.5856	2.740	12	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]BrH)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|Br<1>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]BrH)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>}	112.0870	0.000	1	112.0870	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.8175	0.517	2	111.8175	0.267	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]CO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	110.6440	0.000	1	110.6440	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]ClH)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]ClH)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>}	113.5480	0.426	6	113.5480	0.181	6	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]FF)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,4|F<1>}	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]FF)(O[6]C[6])(OC)(H){1|H<1>,2|C<4>,2|F<1>}	112.4780	0.000	1	112.4780	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|H<1>,2|C<4>,2|F<1>}	111.9136	0.694	5	112.2413	1.030	6	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	113.8800	0.000	1	112.2413	1.030	6	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]FF)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|H<1>,2|C<4>,2|F<1>}	112.9790	0.115	2	112.9790	0.013	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]FH)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]FH)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|F<1>,2|H<1>}	C[6](C[6]C[6]FH)(O[6]C[6])(CHHO)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]FH)(O[6]C[6])(OH)(H){1|F<1>,2|C<4>,2|H<1>}	112.1803	0.728	4	112.1803	0.530	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]FH)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]FH)(O[6]C[6])(CHHO)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|F<1>,2|C<4>,2|H<1>}	112.2150	0.000	1	112.2150	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(CClHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CClHH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	112.5070	1.029	4	112.5070	1.059	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){2|C<4>,3|H<1>}	112.0630	1.294	3	112.0630	1.673	3	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|N<3>,2|C<4>,2|H<1>}	113.4407	0.923	4	113.4407	0.853	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HI)(O[6]C[6])(CHHI)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|I<1>,1|N<2>,2|H<1>}	C[6](C[6]C[6]HI)(O[6]C[6])(CHHI)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.5660	0.000	1	112.5660	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|H<2>,1|N<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|N<4>,2|C<4>,2|H<1>}	111.3880	0.000	1	113.0224	2.440	7	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){2|C<4>,3|H<1>}	112.6800	0.000	1	113.0224	2.440	7	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|N<4>,2|C<4>,2|H<1>}	113.4178	1.664	5	113.0224	2.440	7	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	114.1713	0.604	3	114.1713	0.365	3	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.0950	0.000	1	111.0950	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	114.1250	0.000	1	114.1250	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	117.9260	0.000	1	117.9260	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CF3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CF3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|N<3>,2|C<4>,2|H<1>}	110.9345	0.513	2	110.9345	0.263	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CFHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CFHH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	112.8810	0.000	1	112.8810	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.5660	0.170	2	112.5660	0.029	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|H<1>,1|N<3>,3|C<4>}	113.9280	0.000	1	114.7117	1.051	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|H<1>,1|O<2>,3|C<4>}	114.9730	1.080	3	114.7117	1.051	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H){1|N<3>,2|C<4>,2|H<1>}	113.3150	1.887	2	113.3637	2.416	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H){1|N<4>,2|C<4>,2|H<1>}	113.4125	1.918	2	113.3637	2.416	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	110.6260	0.000	1	110.6260	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(ON)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(ON)(H){1|O<2>,2|C<4>,2|H<1>}	115.1430	0.489	2	115.1430	0.239	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|N<3>,2|C<4>,2|H<1>}	114.5350	0.000	1	113.7870	1.137	7	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	113.6623	1.111	6	113.7870	1.137	7	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|F<1>,2|C<4>,2|H<1>}	113.9130	0.000	1	113.9410	0.002	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	113.9690	0.000	1	113.9410	0.002	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHI)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHI)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.9260	0.000	1	112.9260	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHI)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHI)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.9450	0.000	1	112.9450	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	113.5070	0.000	1	113.5070	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	112.8990	0.000	1	112.8990	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CH)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	113.0137	1.218	3	113.0137	1.484	3	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]CN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]CN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.8900	0.000	1	112.8900	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]FF)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	C[6](C[6]C[6]FF)(O[6]C[6])(OH)(H){1|H<1>,2|C<4>,2|F<1>}	112.5640	0.059	2	112.5640	0.004	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	115.0360	0.000	1	115.0360	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HI)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|I<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HI)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.9160	0.000	1	112.9160	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|H<1>,1|N<2>,2|C<4>}	113.6310	0.000	1	112.3642	1.928	16	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.6065	1.771	2	112.3642	1.928	16	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.5275	1.423	11	112.3642	1.928	16	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.5910	1.137	2	112.3642	1.928	16	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	113.4923	0.535	3	113.6380	0.276	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	114.0750	0.000	1	113.6380	0.276	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OMo)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OMo)(H){1|O<2>,2|C<4>,2|H<1>}	115.1640	0.000	1	115.1640	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(OPd)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(OPd)(H){1|O<2>,2|C<4>,2|H<1>}	117.3450	0.000	1	117.3450	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,1|O<3>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|O<3>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<3>,2|C<4>,2|H<1>}	112.9240	0.000	1	112.8211	1.820	78	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|N<2>,2|C<4>,2|H<1>}	115.1070	0.000	1	112.8211	1.820	78	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|N<3>,2|C<4>,2|H<1>}	113.5900	0.000	1	112.8211	1.820	78	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|S<2>,2|C<4>,2|H<1>}	114.9715	0.056	2	112.8211	1.820	78	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){2|C<4>,3|H<1>}	115.1140	0.000	1	112.8211	1.820	78	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.6857	1.292	72	112.8211	1.820	78	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<1>,2|C<4>,2|H<1>}	113.6055	0.866	12	113.6055	0.750	12	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<1>,2|C<4>,2|H<1>}	111.0140	0.000	1	111.0140	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|O<1>,2|C<4>,2|H<1>}	111.9450	0.000	1	113.1172	2.859	38	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){2|C<4>,3|H<1>}	112.7750	0.000	1	113.1172	2.859	38	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	113.1593	1.726	36	113.1172	2.859	38	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(ON)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(ON)(H){1|O<2>,2|C<4>,2|H<1>}	111.4820	0.510	4	111.4820	0.260	4	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]N[5]H)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<4>,2|H<1>}	C[6](C[6]C[6]N[5]H)(O[6]C[6])(OC)(H){1|S<4>,2|H<1>,4|C<4>}	112.2160	0.177	2	112.2160	0.031	2	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHS)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.6110	0.000	1	112.6110	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CN[5]HH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CN[5]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	113.5630	1.476	3	113.5630	2.178	3	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CN[5]HH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CN[5]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	115.0070	0.000	1	115.0070	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CN[6]HH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CN[6]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	111.8280	0.000	1	111.8280	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CN[6]HH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CN[6]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	109.4470	0.000	1	109.4470	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(O[6]C[6])(CSeHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CSeHH)(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	113.7230	0.000	1	113.7230	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(CHHO)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(OH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(O[6]C[6])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]N[6]HH)(O[6]C[6])(OH)(H){1|C<3>,1|H<1>,2|C<4>}	109.5790	0.000	1	109.5790	0.000	1	112.9584	2.109	252	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	112.4613	1.228	3	112.4613	1.507	3	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	114.1920	0.000	1	114.1920	0.000	1	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(SC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	112.9610	0.000	1	112.9610	0.000	1	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	114.5110	0.000	1	113.5330	1.913	2	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	112.5550	0.000	1	113.5330	1.913	2	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	111.8394	1.633	12	111.8394	2.666	12	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5])(H){1|O<2>,2|C<4>,2|H<1>}	112.4380	0.000	1	112.4380	0.000	1	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	112.4577	1.213	3	112.4577	1.472	3	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	112.0181	1.511	8	112.0181	2.283	8	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SPt)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SPt)(H){1|O<2>,2|C<4>,2|H<1>}	112.8870	0.590	5	112.8870	0.348	5	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H){1|O<2>,2|C<4>,2|H<1>}	112.1025	0.693	4	112.1025	0.480	4	112.3119	1.751	40	112.7836	2.450	352	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:2:3:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-2:C-3:	O[6](C[6]C[5,6]CH)(C[6]C[6]CS)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO)	O[6](C[6]C[5,6]CH)(C[6]C[6]CS){1|C<4>,1|N<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO){1|O<2>,2|C<4>,2|H<1>}	119.4790	0.000	1	119.4790	0.000	1	119.4790	0.000	1	119.4790	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCC)(H)	O[6](C[6]C[6]CH)2{2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	115.4170	0.000	1	115.4170	0.000	1	113.4232	2.252	4	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6]CH)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){2|C<4>,3|H<1>}	112.2660	0.011	2	112.2660	0.000	2	113.4232	2.252	4	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H)	O[6](C[6]C[6]CH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	113.7440	0.000	1	113.7440	0.000	1	113.4232	2.252	4	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	114.2540	0.000	1	114.2540	0.000	1	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]ClH)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	113.6680	0.818	4	113.6680	0.669	4	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]ClH)(O[6]C[6])(NHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]ClH)(O[6]C[6])(NHH)(H){1|O<2>,2|C<4>,2|H<1>}	112.2095	0.832	4	112.2095	0.693	4	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(NCH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	112.7370	0.000	1	112.7370	0.000	1	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(NCO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(NCO)(H){1|O<2>,2|C<4>,2|H<1>}	112.0720	0.000	1	112.0720	0.000	1	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NCC)(H){1|O<2>,2|C<4>,2|H<1>}	111.8380	0.000	1	111.8380	0.000	1	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>}	112.1398	0.818	8	112.1398	0.669	8	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]C)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]C)(H){1|O<2>,2|C<4>,2|H<1>}	113.7403	1.072	3	113.7403	1.150	3	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	113.4290	0.271	3	113.4290	0.074	3	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NHH)(H){1|O<2>,2|C<4>,2|H<1>}	113.3840	0.000	1	113.3840	0.000	1	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:N-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HN)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(NHS)(H){1|O<2>,2|C<4>,2|H<1>}	114.0190	0.000	1	114.0190	0.000	1	112.8729	1.045	28	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SNiPt)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,1|O<2>,1|O<3>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<3>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SNiPt)(H){1|O<2>,2|C<4>,2|H<1>}	110.7735	0.384	2	110.7735	0.147	2	110.7735	0.147	2	112.8141	1.364	34	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:2:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:O-2:	O[6](C[6]C[5,6]CH)(C[6]C[6]CO)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC)	O[6](C[6]C[5,6]CH)(C[6]C[6]CO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC){1|C<3>,2|C<4>,2|H<1>}	114.7070	0.000	1	114.7070	0.000	1	114.7070	0.000	1	114.8676	0.890	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:N-2:	O[6](C[6]C[6]CH)(C[6]C[6]CN)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	O[6](C[6]C[6]CH)(C[6]C[6]CN){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|O<2>,2|C<4>,2|H<1>}	116.2870	0.000	1	115.2935	1.974	2	115.2670	0.989	3	114.8676	0.890	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:N-2:	O[6](C[6]C[6]CH)(C[6]C[6]CN)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	O[6](C[6]C[6]CH)(C[6]C[6]CN){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|N<2>,2|C<4>,2|H<1>}	114.3000	0.000	1	115.2935	1.974	2	115.2670	0.989	3	114.8676	0.890	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:N-2:	O[6](C[6]C[6]CH)(C[6]C[6]CN)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	O[6](C[6]C[6]CH)(C[6]C[6]CN){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|O<2>,2|C<4>,2|H<1>}	115.2140	0.000	1	115.2140	0.000	1	115.2670	0.989	3	114.8676	0.890	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:3:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-3:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC){1|N<3>,2|C<4>,2|H<1>}	113.8300	0.000	1	113.8300	0.000	1	113.8300	0.000	1	114.8676	0.890	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]CH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCCH)(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCCO)(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]CH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCCO)(H){2|H<1>,3|C<4>}	110.9040	0.000	1	110.9040	0.000	1	110.8520	0.005	2	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]CH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[5,6]CH)(C[6]C[6]CH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	110.8000	0.000	1	110.8000	0.000	1	110.8520	0.005	2	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]CH)	C[6](C[6,6]C[5,6]N[6,6]H)(O[6]C[6])(CH3)(H)	C[6](C[6]N[6,6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6]CH)(C[6]C[6]CH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]C[5,6]N[6,6]H)(O[6]C[6])(CH3)(H){1|H<1>,3|C<3>,3|C<4>}	C[6](C[6]N[6,6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,2|C<4>}	112.5440	0.000	1	112.5440	0.000	1	112.7987	0.087	4	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]CH)	C[6](C[6,6]C[5,6]O[6,6]H)(O[6]C[6])(CH3)(H)	C[6](C[6]O[6,6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6,6]CH)(C[6]C[6]CH){1|C<4>,1|O<3>,3|H<1>}	C[6](C[6,6]C[5,6]O[6,6]H)(O[6]C[6])(CH3)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[6](C[6]O[6,6]HH)(O[6]C[6])(CH3)(H){1|H<1>,1|N<3>,2|C<4>}	112.5420	0.000	1	112.5420	0.000	1	112.7987	0.087	4	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]CH)(C[6]C[6]CH)	C[6](C[6,6]C[6,6]C[6]O)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6,6]CH)(C[6]C[6]CH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]O)(O[6]C[6])(CH3)(H){1|H<1>,1|O<1>,1|S<2>,2|C<3>,2|C<4>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	113.0545	0.011	2	113.0545	0.000	2	112.7987	0.087	4	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	O[6](C[6]C[6]CH)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	115.5445	0.501	4	115.5445	0.251	4	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	O[6](C[6]C[6]CH)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	114.7410	0.000	1	114.7410	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	111.2450	0.112	2	111.2450	0.012	2	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)2{1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	112.5660	0.000	1	112.5660	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	115.2870	0.000	1	115.2870	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	112.6300	0.000	1	112.6300	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	112.7117	0.634	3	112.7117	0.402	3	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CHHO)(H){2|C<4>,3|H<1>}	114.1810	0.000	1	114.1810	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	115.2820	0.000	1	115.2820	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	O[6](C[6]C[6]CH)2{2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	114.9015	0.346	2	114.9015	0.120	2	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	113.0011	0.806	8	113.0011	0.649	8	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(H){1|H<1>,2|C<4>,2|O<2>}	111.9580	1.252	2	111.9580	1.566	2	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	115.0780	0.000	1	115.0780	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HH)(O[6]C[6])(CCo2C)(H)	C[6](C[6]C[6]CC)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCo2C)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	112.9570	0.000	1	112.9570	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HN)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	113.1540	0.000	1	113.1540	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCCH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	112.3410	0.000	1	112.3410	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCFF)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCFF)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	115.8400	0.000	1	115.8400	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCFH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCFH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	114.4430	0.000	1	114.4430	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	115.1200	0.188	2	115.1200	0.035	2	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	112.7557	1.081	6	112.7557	1.169	6	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHN)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHN)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	112.1520	0.000	1	112.1520	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	112.3730	0.000	1	112.3730	0.000	1	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)2{1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|H<1>,3|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|H<1>,3|C<4>}	111.8680	0.000	1	112.1493	0.074	3	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)2	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)2{1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|Al<5>,1|H<1>,3|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|Al<5>,1|H<1>,3|C<4>}	112.2900	0.173	2	112.1493	0.074	3	113.4082	2.014	46	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:S-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H){1|O<2>,2|C<4>,2|H<1>}	111.5770	0.000	1	111.5770	0.000	1	111.5770	0.000	1	113.2312	2.060	53	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[5]O[6]H)(O[6]C[6])(CCHO)(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[5]O[6]H)(O[6]C[6])(CCHO)(H){1|H<1>,1|N<3>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	114.0497	1.159	3	114.0497	1.343	3	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH){2|C<4>,3|H<1>}	114.4845	0.770	2	114.4845	0.593	2	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OC)	O[6](C[6]C[6]CH)(C[6]C[6]CO){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OC){2|H<1>,3|C<4>}	114.8960	0.000	1	114.8960	0.000	1	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OC){2|C<4>,3|H<1>}	115.7540	0.000	1	115.7540	0.000	1	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H)	C[6](C[6]C[6]HP)(O[6]C[6])(CH3)(OH)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<4>,1|N<3>,1|P<4>,2|H<1>}	C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[6](C[6]C[6]HP)(O[6]C[6])(CH3)(OH){1|C<3>,2|C<4>,2|H<1>}	115.6060	0.000	1	115.6060	0.000	1	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]O[6]H)(O[6]C[6])(CCHO)(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]O[6]H)(O[6]C[6])(CCHO)(H){1|H<1>,2|O<2>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	113.4880	0.000	1	113.4880	0.000	1	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]O[6]CH)(O[6]C[6])(CCHH)(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6](C[6]O[6]CH)(O[6]C[6])(CCHH)(H){1|O<2>,2|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	114.3780	0.000	1	114.3780	0.000	1	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]O[6]CH)(O[6]C[6])(CHHO)(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]O[6]CH)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	114.0120	0.427	2	114.0120	0.182	2	114.4387	0.772	12	114.4387	0.772	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:2:4:3:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6]C[6]CC)(C[6]C[6]CH)	C[6](C[6]C[6]CO)(O[6]C[6])(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(CCH)	O[6](C[6]C[6]CC)(C[6]C[6]CH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CO)(O[6]C[6])(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCCH)(CCH){2|C<4>,3|H<1>}	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:1:	4:4:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:H-1:	C[6]-4:S-4:O[6]-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HS)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	C[6](C[6]C[6]HO)(SC[6a]OO)(O[6]C[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<4>,2|H<1>}	C[6](C[6]C[6]HO)(SC[6a]OO)(O[6]C[6])(H){1|O<2>,2|C<4>,2|H<1>}	116.1590	0.000	1	116.1590	0.000	1	116.1590	0.000	1	116.1590	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	C[6](C[6]O[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<3>,1|C<4>,2|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,2|H<1>}	C[6](C[6]O[6]C)(O[6]C[6])(H)2{1|O<2>,2|C<4>}	115.3000	0.000	1	115.3000	0.000	1	115.3000	0.000	1	115.3000	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	3:4:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-3:C-4:O[6]-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	C[6](C[6]O[6]O)(CC[6a]CH)(O[6]C[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<4>,1|O<1>,2|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]O[6]O)(CC[6a]CH)(O[6]C[6])(H){1|O<2>,2|C<4>}	113.6850	0.018	2	113.6850	0.000	2	113.6850	0.000	2	113.6850	0.000	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[3,6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3,6]CO)(C[6]C[6]HH)	C[6](C[3,6]N[3,6]C[3]H)(O[6]C[6])(CF3)(OH)	C[6](C[6]N[3,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[3,6]CO)(C[6]C[6]HH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[3,6]N[3,6]C[3]H)(O[6]C[6])(CF3)(OH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]N[3,6]HH)(O[6]C[6])(H)2{1|O<2>,3|C<4>}	111.0510	0.066	2	111.0510	0.004	2	111.0510	0.004	2	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]HH)(C[6]C[6]CO)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHN)(OH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]HH)(C[6]C[6]CO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHN)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(H)2{1|H<1>,2|O<2>,3|C<4>}	113.9160	0.000	1	113.9160	0.000	1	113.9160	0.000	1	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CHHO)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|H<1>,2|C<4>,2|O<2>}	114.2880	0.000	1	114.2880	0.000	1	113.4164	0.734	25	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|H<1>,2|C<4>,2|O<2>}	113.6525	0.332	4	113.6525	0.110	4	113.4164	0.734	25	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|H<1>,2|C<4>,2|O<2>}	112.7865	0.472	4	112.7865	0.223	4	113.4164	0.734	25	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(OC)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(OC){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|H<1>,2|C<4>,2|O<2>}	113.6070	0.017	2	113.6070	0.000	2	113.4164	0.734	25	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|H<1>,2|C<4>,2|O<2>}	113.8483	0.707	7	113.8483	0.500	7	113.4164	0.734	25	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CN[6]HH)(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CN[6]HH)(OH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(H)2{1|H<1>,2|C<4>,2|O<2>}	113.0380	0.000	1	113.0380	0.000	1	113.4164	0.734	25	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CO)(C[6]C[6]HH)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	C[6](C[6]O[6]CC)(O[6]C[6])(H)2	O[6](C[6]C[6]CO)(C[6]C[6]HH){1|C<3>,2|C<4>,2|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<4>,2|H<1>}	C[6](C[6]O[6]CC)(O[6]C[6])(H)2{1|O<2>,2|C<4>}	113.0295	1.313	6	113.0295	1.725	6	113.4164	0.734	25	113.2653	1.053	28	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:C-2:	C[6]-4:O[6]-2:C-2:H-1:	O[6](C[6]C[5,6]CC)(C[6]C[6]CH)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(CN)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CC)(H)	O[6](C[6]C[5,6]CC)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6])(CHHO)(CN){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(CC)(H){1|C<2>,1|H<1>,1|N<3>,2|C<4>}	113.1150	0.000	1	113.1150	0.000	1	113.1150	0.000	1	113.0915	0.001	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6]CO)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(OH)	C[6](C[6]C[6]2H)(O[6]C[6])2(H)	O[6](C[6]C[6]O[6]H)(C[6]C[6]CO){1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(OH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]2H)(O[6]C[6])2(H){1|O<2>,5|C<4>,5|H<1>}	113.0680	0.000	1	113.0680	0.000	1	113.0680	0.000	1	113.0915	0.001	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:3:1:	C[6]-4:C[6]-4:	C[3,6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[3,6]CO)(C[6]C[6]CH)	C[6](C[3,6]C[3,6]O[3]H)(O[6]C[6])(CH3)(OH)	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H)	O[6](C[6]C[3,6]CO)(C[6]C[6]CH){1|H<1>,1|O<2>,3|C<4>}	C[6](C[3,6]C[3,6]O[3]H)(O[6]C[6])(CH3)(OH){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H){1|H<1>,2|C<4>,2|O<2>}	114.0760	0.000	1	114.0760	0.000	1	114.0760	0.000	1	114.1088	0.766	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	C[6](C[6]O[6]CH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]O[6]CH)(O[6]C[6])(CCH)(H){1|O<2>,2|C<4>}	114.2550	0.000	1	114.2550	0.000	1	114.1197	1.148	3	114.1088	0.766	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>}	112.9870	0.000	1	112.9870	0.000	1	114.1197	1.148	3	114.1088	0.766	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H){1|O<2>,2|C<4>}	115.1170	0.000	1	115.1170	0.000	1	114.1197	1.148	3	114.1088	0.766	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	113.7760	0.000	1	113.7760	0.000	1	114.1200	1.612	6	114.1200	1.612	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHO)(OH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)(H){1|H<1>,2|C<4>,2|O<2>}	115.9600	0.000	1	115.9600	0.000	1	114.1200	1.612	6	114.1200	1.612	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OH)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	114.0470	0.000	1	114.0470	0.000	1	114.1200	1.612	6	114.1200	1.612	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(OH)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|H<1>,2|C<4>,2|O<2>}	114.3990	0.684	2	114.3990	0.469	2	114.1200	1.612	6	114.1200	1.612	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]CO)	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(OC)	C[6](C[6]N[6]HH)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CH)(C[6]C[6]CO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(OC){1|H<1>,1|S<4>,2|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(CHHO)(H){1|O<2>,1|S<4>,2|C<4>}	112.1390	0.000	1	112.1390	0.000	1	114.1200	1.612	6	114.1200	1.612	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:3:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:N-3:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CN)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(NCH)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CN)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|N<3>,2|C<4>,2|H<1>}	113.9325	0.637	4	113.9325	0.406	4	113.9325	0.406	4	113.9325	0.406	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:3:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CC)(C[6]C[6]CO)	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHN)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CC)(C[6]C[6]CO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHN){1|O<2>,2|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,2|C<4>}	118.5075	0.029	2	118.5075	0.001	2	118.2000	0.128	4	118.2000	0.128	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:3:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-3:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CC)(C[6]C[6]CO)	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CC)(C[6]C[6]CO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO){1|O<2>,2|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,2|C<4>}	117.8925	0.074	2	117.8925	0.006	2	118.2000	0.128	4	118.2000	0.128	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:C-4:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]CC)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]CC)(C[6]O[6]CC){1|H<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2{1|O<2>,3|H<1>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{1|H<1>,4|C<4>}	121.0510	0.000	1	121.0510	0.000	1	121.0510	0.000	1	121.0510	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	N[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CC)(C[6]N[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2	C[6](N[6]C[6]O)(O[6]C[6])(H)2	O[6](C[6]C[6]CC)(C[6]N[6]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2{1|C<3>,1|N<3>,2|H<1>}	C[6](N[6]C[6]O)(O[6]C[6])(H)2{1|C<3>,3|C<4>}	113.7040	0.000	1	113.7040	0.000	1	113.7040	0.000	1	113.7040	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	3:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:C-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CC)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5,6]CC){1|H<1>,2|C<3>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[5,6])(O[6]C[6])(H){2|C<3>,3|H<1>,4|C<4>}	115.0140	0.000	1	115.0140	0.000	1	115.0140	0.000	1	113.8713	0.791	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CC)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	113.6680	0.665	2	113.4903	0.316	3	113.4903	0.316	3	113.8713	0.791	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CC)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|H<1>,5|C<4>}	113.1350	0.000	1	113.4903	0.316	3	113.4903	0.316	3	113.8713	0.791	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	3:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:C-4:	C[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]CC)(C[6]C[6]CC)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2	C[6](C[6]C[5,6]H)(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]CC)(C[6]C[6]CC){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2{1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[6](C[6]C[5,6]H)(O[6]C[6])(CH3)2{1|C<3>,3|C<4>}	120.1340	0.000	1	120.6639	0.706	7	120.6639	0.706	7	120.5348	0.738	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	3:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:C-4:	C[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]CC)(C[6]C[6]CC)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2	C[6](C[6]C[5,6]H)(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]CC)(C[6]C[6]CC){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2{2|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[5,6]H)(O[6]C[6])(CH3)2{1|C<3>,3|C<4>}	120.7522	0.884	6	120.6639	0.706	7	120.6639	0.706	7	120.5348	0.738	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	3:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-3:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CC)2	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2	C[6](C[6]C[6]C)(O[6]C[6])(CH3)2	O[6](C[6]C[6]CC)2{2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2{1|C<3>,1|O<1>,2|C<4>}	C[6](C[6]C[6]C)(O[6]C[6])(CH3)2{1|O<1>,3|C<4>}	119.6310	0.000	1	119.6310	0.000	1	119.6310	0.000	1	120.5348	0.738	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]CC)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]CC)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CH3)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|H<1>,4|C<4>}	115.5585	0.197	2	115.5585	0.039	2	115.5585	0.039	2	115.0842	0.345	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]CC)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)2	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]CC)(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CH3)2{3|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(O[6]C[6])(H)2{1|H<1>,4|C<4>}	115.4910	0.000	1	115.4910	0.000	1	115.4910	0.000	1	115.0842	0.345	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CC)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHI)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CC)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHI){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	114.0840	0.000	1	114.0840	0.000	1	114.6323	0.229	3	115.0842	0.345	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CC)(C[6]C[6]HH)	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHO)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CC)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CHHO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|H<1>,3|C<4>}	114.9065	0.083	2	114.9065	0.007	2	114.6323	0.229	3	115.0842	0.345	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6,6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]HO)(C[6]C[6]CC)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HO)(CH3)	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H)	O[6](C[6]C[6,6]HO)(C[6]C[6]CC){1|C<4>,2|H<1>,2|S<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]HO)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6,6]C[6]S[6]2)(O[6]C[6])(OC)(H){2|H<1>,5|C<4>}	117.4810	0.141	2	117.4810	0.020	2	117.4810	0.020	2	117.4810	0.020	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[6]CC)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3)	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[6]CC)(C[6]C[6]CH){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H){2|H<1>,3|C<4>}	120.2723	0.272	3	120.2723	0.074	3	120.2723	0.074	3	120.2723	0.074	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CC)(C[6]C[6]CH)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CC)(C[6]C[6]CH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHO)(CH3){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){2|H<1>,3|C<4>}	115.7530	0.000	1	115.7530	0.000	1	114.4760	0.850	6	114.8720	1.806	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CC)(C[6]C[6]CH)	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)2	C[6](C[6]N[6]HH)(O[6]C[6])(CClHH)(H)	O[6](C[6]C[6]CC)(C[6]C[6]CH){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)2{1|H<1>,1|S<4>,2|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(CClHH)(H){1|S<4>,3|C<4>}	114.9920	0.000	1	114.9920	0.000	1	114.4760	0.850	6	114.8720	1.806	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CC)(C[6]C[6]CH)	C[6](C[6]N[6]HH)(O[6]C[6])(CHHO)2	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]CC)(C[6]C[6]CH){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(O[6]C[6])(CHHO)2{1|H<1>,3|C<4>}	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H){4|C<4>}	114.6410	0.170	2	114.6410	0.029	2	114.4760	0.850	6	114.8720	1.806	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]CC)(C[6]C[6]CH)	C[6](C[6]O[6]CH)(O[6]C[6])(CH3)2	C[6](C[6]O[6]CC)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]CC)(C[6]C[6]CH){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CH)(O[6]C[6])(CH3)2{1|H<1>,2|C<4>}	C[6](C[6]O[6]CC)(O[6]C[6])(CHHO)(H){3|C<4>}	113.4145	0.124	2	113.4145	0.015	2	114.4760	0.850	6	114.8720	1.806	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:O-1:	O[6](C[6]C[6]CC)(C[6]C[6]CO)	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(CH3)	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(O)	O[6](C[6]C[6]CC)(C[6]C[6]CO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(CH3){1|O<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(O){1|O<2>,4|C<4>}	117.2480	0.000	1	117.2480	0.000	1	117.2480	0.000	1	114.8720	1.806	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CC)(C[6]C[6]CO)	C[6](C[6]C[6]2H)(O[6]C[6])(CH3)2	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]CO)(OH)	O[6](C[6]C[6]CC)(C[6]C[6]CO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]2H)(O[6]C[6])(CH3)2{1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6]CO)(OH){1|O<1>,3|C<4>}	118.4650	0.000	1	118.4650	0.000	1	118.7343	0.568	6	118.7343	0.568	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CC)(C[6]C[6]CO)	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(CH3)	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH)	O[6](C[6]C[6]CC)(C[6]C[6]CO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(CH3){2|O<2>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(OH){1|O<2>,4|C<4>}	118.9062	0.908	4	118.9062	0.825	4	118.7343	0.568	6	118.7343	0.568	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CC)(C[6]C[6]CO)	C[6](C[6]C[6]HI)(O[6]C[6])(CCHH)(CH3)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH)	O[6](C[6]C[6]CC)(C[6]C[6]CO){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	C[6](C[6]C[6]HI)(O[6]C[6])(CCHH)(CH3){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(OH){2|H<1>,3|C<4>}	118.3160	0.000	1	118.3160	0.000	1	118.7343	0.568	6	118.7343	0.568	6	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:3:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:C-3:	O[6](C[6]C[6]CC)2	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO)	O[6](C[6]C[6]CC)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO){2|H<1>,3|C<4>}	119.5470	0.567	2	119.5470	0.322	2	119.5470	0.322	2	119.5470	0.322	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CC)2	C[6](C[6]C[6]BrH)(O[6]C[6])(CH3)2	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2	O[6](C[6]C[6]CC)2{1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	122.9550	0.000	1	122.9550	0.000	1	122.3905	0.272	14	122.3905	0.272	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CC)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2	O[6](C[6]C[6]CC)2{1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	122.4230	0.457	12	122.4230	0.208	12	122.3905	0.272	14	122.3905	0.272	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6]CC)2	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2	O[6](C[6]C[6]CC)2{1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	121.4360	0.000	1	121.4360	0.000	1	122.3905	0.272	14	122.3905	0.272	14	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:2:4:4:	4:4:2:1:	C[6]-4:C[6]-4:	C[6]-4:O[6]-2:C-4:C-4:	C[5]-4:C[6]-4:O[6]-2:O-1:	O[6](C[6]C[5]C[6]O)(C[6]C[6]CC)	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CH3)	C[6](C[5]C[5]O[5]H)(C[6]C[6]HH)(O[6]C[6])(O)	O[6](C[6]C[5]C[6]O)(C[6]C[6]CC){2|C<4>,2|O<2>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CC[5]HH)(CH3){1|O<1>,2|C<4>,2|H<1>}	C[6](C[5]C[5]O[5]H)(C[6]C[6]HH)(O[6]C[6])(O){4|H<1>,5|C<4>}	119.4880	0.000	1	119.4880	0.000	1	119.4880	0.000	1	119.4880	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5]-4:C[6]-3:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5]C[6]H)(C[6]O[6]CC)	C[6](C[5]C[5,6a]C[5]O)(C[6]C[6]O)(O[6]C[6])(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[5]C[6]H)(C[6]O[6]CC){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[6](C[5]C[5,6a]C[5]O)(C[6]C[6]O)(O[6]C[6])(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	114.3000	0.000	1	114.3000	0.000	1	114.3000	0.000	1	114.0985	0.081	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC)	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](O[6]C[6])2(CH3)2	O[6](C[6]C[6a]C[6]H)(C[6]O[6]CC){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	C[6](O[6]C[6])2(CH3)2{1|C<3>,1|C<4>,3|H<1>}	113.8970	0.000	1	113.8970	0.000	1	113.8970	0.000	1	114.0985	0.081	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[5a,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HH)	C[6](C[6]N[5a,6]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HH){1|H<1>,1|N<3>,4|C<3>}	C[6](C[6]N[5a,6]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|N<2>,4|H<1>,5|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>,2|N<2>}	111.8670	0.000	1	111.8670	0.000	1	111.8670	0.000	1	110.9584	1.006	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,3|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(H)2{1|C<3>,3|C<4>,3|H<1>}	110.2400	0.000	1	110.2400	0.000	1	110.2400	0.000	1	110.9584	1.006	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)	C[6](C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,5|C<3>,5|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	110.8990	0.000	1	110.8990	0.000	1	110.7310	0.056	2	110.9584	1.006	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)	C[6](C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH){1|H<1>,5|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(H){4|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>}	110.5630	0.000	1	110.5630	0.000	1	110.7310	0.056	2	110.9584	1.006	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[5a]C[6]C)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<2>,1|C<4>,4|C<3>}	C[6](C[6]C[5a]C[6]C)(C[6a]C[6a]2)(O[6]C[6])(H){1|N<2>,1|S<2>,3|C<3>,6|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	111.8720	0.000	1	111.8720	0.000	1	111.9135	0.003	2	110.9584	1.006	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6a]C[6]C)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,5|C<3>}	C[6](C[6]C[6a]C[6]C)(C[6a]C[6a]2)(O[6]C[6])(H){5|C<3>,6|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	111.9550	0.000	1	111.9550	0.000	1	111.9135	0.003	2	110.9584	1.006	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	N[6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)	C[6](N[6]C[6,6a]RuH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH){1|Ru<8>,1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]RuH)(C[6a]C[6a]2)(O[6]C[6])(H){1|P<4>,3|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|N<4>,2|H<1>,3|C<3>}	109.3130	0.000	1	109.3130	0.000	1	109.3130	0.000	1	110.9584	1.006	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3,6]C[6a]H)(C[6]C[6]HH)	C[6](C[3,6]N[3,6]C[3]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]N[3,6]C[6a]C)(O[6]C[6])(H)2	O[6](C[6]C[3,6]C[6a]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[3,6]N[3,6]C[3]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]N[3,6]C[6a]C)(O[6]C[6])(H)2{1|H<1>,2|C<4>,3|C<3>}	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H)	C[6](C[6]C[5,5,6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H){1|O<2>,3|C<3>,3|C<4>,5|H<1>}	C[6](C[6]C[5,5,6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	110.6320	0.000	1	110.6320	0.000	1	110.6320	0.000	1	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,1|S<2>,2|C<3>,2|C<4>,6|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	112.7130	0.000	1	112.7130	0.000	1	112.7130	0.000	1	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6,6]HH){2|H<1>,5|C<3>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2{1|C<4>,2|C<3>,3|H<1>}	112.5920	0.000	1	112.5920	0.000	1	112.5920	0.000	1	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6,6]C[5,6,6]C[6,6a]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	111.4920	0.000	1	111.4920	0.000	1	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|Br<1>,1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	112.1815	0.988	2	112.3081	1.498	11	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|F<1>,1|N<3>,3|C<3>,6|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	112.3680	0.000	1	112.3081	1.498	11	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<2>,3|C<3>,7|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	110.9410	0.000	1	112.3081	1.498	11	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|N<3>,2|C<4>,3|C<3>,6|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	111.1680	0.000	1	112.3081	1.498	11	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>}	114.2300	0.273	2	112.3081	1.498	11	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){2|C<4>,3|C<3>,7|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	112.0222	1.002	4	112.3081	1.498	11	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]O[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH){1|O<2>,3|C<3>,3|H<1>}	C[6](C[6,6]C[6,6]O[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>}	111.5730	0.000	1	111.5730	0.000	1	112.1888	1.333	13	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[5,5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,5,6]HH)(C[6]C[6a]C[6]H)	C[6](C[6]C[5,5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[5,5,6]C[5,5,6]C[5]2)(O[6]C[6])(H)2	O[6](C[6]C[5,5,6]HH)(C[6]C[6a]C[6]H){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[5,5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){1|Cl<1>,1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[5,5,6]C[5,5,6]C[5]2)(O[6]C[6])(H)2{1|O<2>,2|C<4>,3|C<3>,5|H<1>}	110.9990	0.000	1	110.9990	0.000	1	110.9990	0.000	1	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,4|C<3>,4|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,3|C<3>}	111.0740	0.000	1	111.0740	0.000	1	110.6588	1.563	6	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	108.1890	0.000	1	110.2577	3.315	3	110.6588	1.563	6	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(O[6]C[6])(H){2|C<4>,3|C<3>,4|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(H)2{1|H<1>,2|C<3>,2|C<4>}	111.2920	0.458	2	110.2577	3.315	3	110.6588	1.563	6	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|Se<2>,1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	110.7230	0.000	1	111.0530	0.218	2	110.6588	1.563	6	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|Se<2>,1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]SeH)(C[6a]C[6a]2)(O[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,3|H<1>}	111.3830	0.000	1	111.0530	0.218	2	110.6588	1.563	6	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:N[5]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]HH)	C[6](C[6]C[6]BrH)(N[5]C[5]2)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]N[5]H)(C[6]C[6]HH){1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]BrH)(N[5]C[5]2)(O[6]C[6])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>}	111.0350	0.000	1	111.0350	0.000	1	111.0350	0.000	1	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:N[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]N[6]H)(C[6]C[6]HH)	C[6](C[6]C[6]2H)(N[6]O[6]C)(O[6]C[6])(H)	C[6](C[6]O[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6]N[6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]2H)(N[6]O[6]C)(O[6]C[6])(H){3|C<4>,6|H<1>}	C[6](C[6]O[6]CH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,1|N<3>}	112.9800	0.000	1	112.9800	0.000	1	112.9800	0.000	1	111.6828	1.626	26	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[3x6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-1:	O[6](C[6]C[3x6]C[6a]H)(C[6]C[6]CO)	C[6](C[3x6]C[6,6]N[4x6]H)(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H)	C[6](C[6]N[4x6]HH)(O[6]C[6])(CH3)(O)	O[6](C[6]C[3x6]C[6a]H)(C[6]C[6]CO){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	C[6](C[3x6]C[6,6]N[4x6]H)(C[6a]C[6a,6a]C[6a])(O[6]C[6])(H){1|O<1>,3|C<3>,3|H<1>,5|C<4>}	C[6](C[6]N[4x6]HH)(O[6]C[6])(CH3)(O){1|C<3>,1|H<1>,3|C<4>}	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5,6]-4:N[5a]-3:O[6]-2:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5,6]N[5a]H)(C[6]C[5,6]CH)	C[6](C[5,6]N[5,5,6]O[5]H)(N[5a]C[5a,6a]C[5a])(O[6]C[6])(H)	C[6](C[5,6]N[5,5,6]O[5]H)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5,6]N[5a]H)(C[6]C[5,6]CH){1|N<3>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[5,6]N[5,5,6]O[5]H)(N[5a]C[5a,6a]C[5a])(O[6]C[6])(H){1|C<3>,2|H<1>,2|N<2>,4|C<4>}	C[6](C[5,6]N[5,5,6]O[5]H)(O[6]C[6])(CHHO)(H){1|H<1>,1|N<3>,3|C<4>}	114.0395	1.295	2	114.0395	1.676	2	114.0395	1.676	2	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	116.1465	2.292	2	116.1465	5.252	2	116.1465	5.252	2	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]2H)(C[6]C[6]CH)	C[6](C[6]C[6]CH)(C[6]C[6]2)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]2H)(C[6]C[6]CH){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(C[6]C[6]2)(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	110.7220	0.000	1	110.7220	0.000	1	110.7220	0.000	1	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:N[5]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H){1|Ir<8>,1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	110.2875	0.849	2	111.6924	1.574	7	111.6924	1.574	7	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:N[5]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H){1|Ni<4>,1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	111.3175	0.190	2	111.6924	1.574	7	111.6924	1.574	7	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:N[5]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H){1|Pt<6>,1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	113.2190	0.000	1	111.6924	1.574	7	111.6924	1.574	7	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:N[5]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H){1|Rh<8>,1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	112.5330	0.000	1	111.6924	1.574	7	111.6924	1.574	7	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:N[5]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH)	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){2|H<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H){1|O<2>,1|P<4>,4|C<4>,5|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	112.8850	0.000	1	111.6924	1.574	7	111.6924	1.574	7	112.6485	4.681	13	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CO)	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CF3)(OH)	O[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CO){1|C<4>,1|H<1>,5|C<3>}	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<4>,2|N<3>,2|O<1>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CF3)(OH){1|C<4>,2|C<3>,2|H<1>}	114.5090	0.000	1	114.5090	0.000	1	114.5090	0.000	1	114.1268	0.313	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]2H)(C[6]C[6]CO)	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]2H)(C[6]C[6]CO){1|C<3>,1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(O[6]C[6])(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	113.8955	0.923	2	113.8955	0.852	2	114.0921	0.328	11	114.1268	0.313	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]2H)(C[6]C[6]CO)	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]2H)(C[6]C[6]CO){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	114.8750	0.000	1	114.1358	0.292	9	114.0921	0.328	11	114.1268	0.313	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]2H)(C[6]C[6]CO)	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]2H)(C[6]C[6]CO){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	114.5105	0.292	2	114.1358	0.292	9	114.0921	0.328	11	114.1268	0.313	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]2H)(C[6]C[6]CO)	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]2H)(C[6]C[6]CO){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	113.8236	0.483	5	114.1358	0.292	9	114.0921	0.328	11	114.1268	0.313	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-3:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]2H)(C[6]C[6]CO)	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]2H)(C[6]C[6]CO){1|H<1>,1|O<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6]2H)(C[6]O[6]O)(O[6]C[6])(H){1|N<3>,1|O<2>,3|H<1>,4|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,1|C<4>,1|H<1>}	114.2080	0.000	1	114.1358	0.292	9	114.0921	0.328	11	114.1268	0.313	12	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6a]-3:O[6]-2:H-1:	C[6,6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[5,6]C[6a]H)(C[6]C[6,6]C[6a]H)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6a]C[6a]2)(O[6]C[6])(H)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[5,6]C[6a]H)(C[6]C[6,6]C[6a]H){2|H<1>,3|C<4>,4|C<3>}	C[6](C[5,6]C[5,6,6]C[5]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,3|C<3>,3|C<4>,5|H<1>}	C[6](C[6,6]C[5,6,6]C[6]H)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,3|C<3>,3|C<4>,5|H<1>}	112.3580	0.000	1	112.3580	0.000	1	112.3580	0.000	1	112.3580	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6a]-3:O[6]-2:O-2:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]C[6a]O)(C[6]C[5,6]HH)	C[6](C[5,6]N[5,6]C[6a]O[5])(C[6a]C[6a]2)(O[6]C[6])(OH)	C[6](C[5,6]N[5,6]C[5]C)(O[6]C[6])(H)2	O[6](C[6]C[5,6]C[6a]O)(C[6]C[5,6]HH){1|N<3>,1|O<2>,2|C<4>,3|C<3>}	C[6](C[5,6]N[5,6]C[6a]O[5])(C[6a]C[6a]2)(O[6]C[6])(OH){2|C<4>,4|C<3>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|O<2>,3|H<1>}	114.1340	0.000	1	114.1340	0.000	1	114.1340	0.000	1	114.1340	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:2:	4:3:3:2:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:O-2:	C[5,6]-4:C[6a]-3:C[6a]-3:O[6]-2:	O[6](C[6]C[5,6]C[6a]2)(C[6]C[6a]C[6]O)	C[6](C[6]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(OH)	C[6](C[5,6]C[5,6]C[5]Ru)(C[6a]C[6a]2)2(O[6]C[6])	O[6](C[6]C[5,6]C[6a]2)(C[6]C[6a]C[6]O){1|Ru<10>,1|H<1>,2|C<4>,7|C<3>}	C[6](C[6]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[6]C[6])(OH){1|Ru<10>,2|C<4>,2|H<1>,6|C<3>}	C[6](C[5,6]C[5,6]C[5]Ru)(C[6a]C[6a]2)2(O[6]C[6]){1|O<2>,3|C<4>,5|C<3>,5|H<1>}	122.5670	0.000	1	122.5670	0.000	1	122.5670	0.000	1	122.5670	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:3:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6,6a]HH)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6,6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO){4|C<3>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<4>,1|H<1>,4|C<3>}	115.1140	0.000	1	115.1140	0.000	1	115.1140	0.000	1	115.1140	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:3:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(O[6]C[6])(CC[6a]O)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(O[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	114.5780	0.000	1	114.5780	0.000	1	111.7988	2.993	5	111.7988	2.993	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:3:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO)	C[6](C[6]N[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO){1|C<4>,4|H<1>,5|C<3>}	C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<4>,3|C<3>}	111.8650	0.000	2	111.8650	0.000	2	111.7988	2.993	5	111.7988	2.993	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:3:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO)	C[6](C[6]N[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO){1|C<4>,4|H<1>,5|C<3>}	C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,3|C<3>}	110.3430	0.000	2	110.3430	0.000	2	111.7988	2.993	5	111.7988	2.993	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[5,6]HH)	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(CH3)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[5,6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(CH3){1|C<4>,3|C<3>,4|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{2|C<4>,2|H<1>,3|C<3>}	114.8030	0.800	2	114.2198	0.478	5	114.2198	0.478	5	114.2198	0.478	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[5,6]HH)	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(CH3)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[5,6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(CH3){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	113.7035	0.202	2	114.2198	0.478	5	114.2198	0.478	5	114.2198	0.478	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:4:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6a]C[6]C)(C[6]C[5,6]HH)	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(CH3)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[6a]C[6]C)(C[6]C[5,6]HH){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(C[6a]C[6a]2)(O[6]C[6])(CH3){2|C<3>,2|C<4>,5|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,3|H<1>,4|C<4>}	114.0860	0.000	1	114.2198	0.478	5	114.2198	0.478	5	114.2198	0.478	5	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:4:	4:2:2:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[6]-3:O[6]-2:C-4:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6,6]C[6]C)(C[6]C[6]HO)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]2)(O[6]C[6])(CH3)	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6,6]C[6]C)(C[6]C[6]HO){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]2)(O[6]C[6])(CH3){1|O<1>,2|O<2>,4|H<1>,5|C<4>}	C[6](C[6]C[5,6,6]HH)(O[6]C[6])(OC)(H){1|C<3>,4|C<4>}	116.1100	0.000	1	116.1100	0.000	1	116.1100	0.000	1	116.1100	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:4:	4:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]CC)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3)	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]CC){1|Br<1>,1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	122.9560	0.000	1	122.9560	0.000	1	122.7865	0.057	2	122.7865	0.057	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:3:2:4:	4:2:4:4:	C[6]-4:C[6]-4:	C[6]-4:C[6a]-3:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[6a]C[6]C)(C[6]C[6]CC)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3)	C[6](C[6]C[6]FH)(O[6]C[6])(CH3)2	O[6](C[6]C[6a]C[6]C)(C[6]C[6]CC){1|Br<1>,1|C<4>,1|F<1>,2|C<3>,2|H<1>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(O[6]C[6])(CH3){2|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6]FH)(O[6]C[6])(CH3)2{1|C<3>,2|C<4>,2|H<1>}	122.6170	0.000	1	122.6170	0.000	1	122.7865	0.057	2	122.7865	0.057	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[3x6]-4:C-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[3x6]CH)(C[6]O[6]CC)	C[6](C[3x6]C[4,6,6]C[3x6]C)(CC[6a]CO)(O[6]C[6])(H)	C[6](O[6]C[3x6])(O[6]C[6])(CH3)2	O[6](C[6]C[3x6]CH)(C[6]O[6]CC){3|C<4>}	C[6](C[3x6]C[4,6,6]C[3x6]C)(CC[6a]CO)(O[6]C[6])(H){1|O<2>,2|H<1>,5|C<4>}	C[6](O[6]C[3x6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	113.4550	0.000	1	113.4550	0.000	1	113.4550	0.000	1	113.7645	0.192	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	2:2:4:4:	C[6]-4:C[6]-4:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	O[6]-2:O[6]-2:C-4:C-4:	O[6](C[6]C[5,6]C[5]H)(C[6]O[6]CC)	C[6](C[5,6]C[5,6]O[5]H)(C[5]C[5]O[5]H)(O[6]C[6])(H)	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2	O[6](C[6]C[5,6]C[5]H)(C[6]O[6]CC){2|C<4>,2|H<1>,2|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[5]C[5]O[5]H)(O[6]C[6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[6](O[6]C[5,6])(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	114.0740	0.000	1	114.0740	0.000	1	114.0740	0.000	1	113.7645	0.192	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[3]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[3]H)(C[6]C[6]HH)	C[6](C[6,6]C[6,6]C[6]H)(C[3]C[3]2H)(O[6]C[6])(H)	C[6](C[6]C[6,6]C)(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[3]H)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(C[3]C[3]2H)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[6](C[6]C[6,6]C)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	111.1285	0.136	2	111.1285	0.019	2	111.1285	0.019	2	111.9680	0.924	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6,6]-4:C[5]-4:O[6]-2:H-1:	C[6,6a]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6,6]C[5]H)(C[6]C[6,6a]HH)	C[6](C[6,6]C[6,6a]2C[6])(C[5]C[5]N[5]H)(O[6]C[6])(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2	O[6](C[6]C[6,6]C[5]H)(C[6]C[6,6a]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[6,6]C[6,6a]2C[6])(C[5]C[5]N[5]H)(O[6]C[6])(H){1|C<4>,1|O<2>,5|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{2|C<3>,2|C<4>,2|H<1>}	111.0730	0.000	1	111.0730	0.000	1	111.0730	0.000	1	111.9680	0.924	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[5a,6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[5a,6]HH)(C[6]C[6]CH)	C[6](C[6]N[5a,6]HH)(CN[5a]HH)(O[6]C[6])(H)	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2	O[6](C[6]C[5a,6]HH)(C[6]C[6]CH){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[5a,6]HH)(CN[5a]HH)(O[6]C[6])(H){1|C<3>,1|N<2>,2|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])(O[6]C[6])(H)2{2|C<4>,2|H<1>,2|N<2>}	112.1650	0.547	2	112.1650	0.300	2	112.1650	0.300	2	111.9680	0.924	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	3:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-3:O[6]-2:H-1:H-1:	O[6](C[6]C[6]2H)(C[6]C[6]HH)	C[6](C[6]C[6]2H)(C[6]C[6]OO)(O[6]C[6])(H)	C[6](C[6]C[6]C)(O[6]C[6])(H)2	O[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C[6](C[6]C[6]2H)(C[6]C[6]OO)(O[6]C[6])(H){1|C<3>,2|C<4>,2|F<1>,6|H<1>}	C[6](C[6]C[6]C)(O[6]C[6])(H)2{1|H<1>,2|C<4>,2|F<1>}	113.0580	0.751	2	113.0580	0.564	2	113.0580	0.564	2	111.9680	0.924	7	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[5]C[6]H)	C[6](C[5]C[5]O[5]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[5]C[6]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[5]C[5]O[5]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	110.5515	0.360	2	110.5515	0.130	2	110.5515	0.130	2	110.6110	0.216	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	3:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6a]-3:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6a]O[6]H)(C[6]C[6]2H)	C[6](C[6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6a]C[6a]2)(O[6]C[6])2(H)	O[6](C[6]C[6a]O[6]H)(C[6]C[6]2H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]O[6]H)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[6](C[6a]C[6a]2)(O[6]C[6])2(H){2|C<3>,2|C<4>,5|H<1>}	110.6705	0.711	2	110.6705	0.505	2	110.6705	0.505	2	110.6110	0.216	4	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[3]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[3]C[6]H)(C[6]C[6]HH)	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[3]C[6]H)(C[6]C[6]HH){1|O<2>,3|C<4>,4|H<1>}	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)(O[6]C[6])(H){2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.6140	0.000	1	111.6140	0.000	1	111.6140	0.000	1	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5]H)(CC[6a]2H)(O[6]C[6])(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]CH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(CC[6a]2H)(O[6]C[6])(H){1|N<3>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|N<3>,2|C<4>,2|H<1>}	111.9400	0.000	1	111.9400	0.000	1	112.5180	0.668	2	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]CH)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]C[5]H)(CC[6a]HH)(O[6]C[6])(H)	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2	O[6](C[6]C[5,6]CH)(C[6]C[6]HH){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(CC[6a]HH)(O[6]C[6])(H){1|N<3>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]HH)(O[6]C[6])(H)2{1|N<3>,2|C<4>,2|H<1>}	113.0960	0.000	1	113.0960	0.000	1	112.5180	0.668	2	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[5,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5]C[6]H)(C[6]C[5,6]HH)	C[6](C[5]C[5,6a]C[5]C)(C[6]C[5,6]HO)(O[6]C[6])(H)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2	O[6](C[6]C[5]C[6]H)(C[6]C[5,6]HH){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[6](C[5]C[5,6a]C[5]C)(C[6]C[5,6]HO)(O[6]C[6])(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(H)2{1|C<3>,1|N<2>,3|C<4>,3|H<1>}	115.9223	0.271	3	115.9223	0.074	3	115.9223	0.074	3	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]CH)(CC[6a]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(CC[6a]HH)(O[6]C[6])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.5770	0.000	1	111.5770	0.000	1	111.5465	0.297	6	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(CC[6a]CO)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(CC[6a]CO)(O[6]C[6])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	111.3730	0.454	2	111.3730	0.206	2	111.5465	0.297	6	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]C[6]HH)(CC[6a]HN)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(CC[6a]HN)(O[6]C[6])(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	112.4570	0.000	1	112.4570	0.000	1	111.5465	0.297	6	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]O[6]HH)(CC[6a]2O)(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(CC[6a]2O)(O[6]C[6])(H){1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|H<1>,2|C<4>}	111.5750	0.000	1	111.5750	0.000	1	111.5465	0.297	6	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HH)	C[6](C[6]O[6]HH)(CC[6a]CO)(O[6]C[6])(H)	C[6](C[6]O[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]C[6]HH){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(CC[6a]CO)(O[6]C[6])(H){1|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(O[6]C[6])(H)2{1|H<1>,2|C<4>}	110.9240	0.000	1	110.9240	0.000	1	111.5465	0.297	6	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	P[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]P[6]HH)	C[6](C[6]O[6]HH)(CN[5a]HH)(O[6]C[6])(H)	C[6](P[6]O[6]OO)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]P[6]HH){1|O<1>,2|H<1>,2|O<2>}	C[6](C[6]O[6]HH)(CN[5a]HH)(O[6]C[6])(H){1|P<4>,2|H<1>}	C[6](P[6]O[6]OO)(O[6]C[6])(H)2{1|H<1>,2|C<4>}	113.2573	1.618	3	113.2573	2.618	3	112.7880	2.626	4	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	P[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CH)(C[6]P[6]HH)	C[6](C[6]O[6]HH)(CN[6a]HH)(O[6]C[6])(H)	C[6](P[6]O[6]OO)(O[6]C[6])(H)2	O[6](C[6]C[6]CH)(C[6]P[6]HH){1|O<1>,2|H<1>,2|O<2>}	C[6](C[6]O[6]HH)(CN[6a]HH)(O[6]C[6])(H){1|P<4>,2|H<1>}	C[6](P[6]O[6]OO)(O[6]C[6])(H)2{1|H<1>,2|C<4>}	111.3800	0.000	1	111.3800	0.000	1	112.7880	2.626	4	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]2H)(C[6]C[6]HH)	C[6](C[6]C[6]2C)(C[6]S[6]HH)(O[6]C[6])(H)	C[6](C[6]S[6]CH)(O[6]C[6])(H)2	O[6](C[6]C[6]2H)(C[6]C[6]HH){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]2C)(C[6]S[6]HH)(O[6]C[6])(H){1|C<4>,1|N<1>,1|O<1>,2|C<3>,4|H<1>}	C[6](C[6]S[6]CH)(O[6]C[6])(H)2{1|H<1>,1|N<1>,1|O<1>,2|C<4>}	112.6440	0.000	1	112.6440	0.000	1	112.6610	0.001	2	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]2H)(C[6]C[6]HH)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]2H)(C[6]C[6]HH){3|C<4>,5|H<1>}	C[6](C[6]C[6]2H)(C[6]C[6]HH)(O[6]C[6])(H){1|O<2>,4|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<4>}	112.6780	0.000	1	112.6780	0.000	1	112.6610	0.001	2	112.7872	2.968	18	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[5,6]C[5]H)(C[6]C[6]HO)	C[6](C[5,6]C[5,6]O[5]H)(C[5]C[5]O[5]H)(O[6]C[6])(H)	C[6](C[6]C[5,6]HO)(O[6]C[6])(OH)(H)	O[6](C[6]C[5,6]C[5]H)(C[6]C[6]HO){2|C<4>,3|H<1>,3|O<2>}	C[6](C[5,6]C[5,6]O[5]H)(C[5]C[5]O[5]H)(O[6]C[6])(H){3|C<4>,3|O<2>,4|H<1>}	C[6](C[6]C[5,6]HO)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>}	117.2140	0.000	1	117.2140	0.000	1	117.2140	0.000	1	112.8291	3.053	11	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(CC[5a]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(CC[5a]HH)(O[6]C[6])(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	113.2040	0.317	2	113.2040	0.100	2	112.5990	0.684	9	112.8291	3.053	11	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(CC[6a]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(CC[6a]HO)(O[6]C[6])(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HH)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>}	112.8230	0.000	1	112.8230	0.000	1	112.5990	0.684	9	112.8291	3.053	11	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(CN[5a]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(CN[5a]HH)(O[6]C[6])(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>}	112.7760	0.426	2	112.7760	0.181	2	112.5990	0.684	9	112.8291	3.053	11	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O-2:H-1:	O[6](C[6]C[6]CH)(C[6]C[6]HO)	C[6](C[6]C[6]HO)(CN[5a]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H)	O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(CN[5a]HH)(O[6]C[6])(H){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	112.1520	1.087	4	112.1520	1.181	4	112.5990	0.684	9	112.8291	3.053	11	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:2:1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:O[6]-2:H-1:	O[6](C[6]C[6]O[6]H)(C[6]C[6]2H)	C[6](C[6]C[6]2H)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]2H)(O[6]C[6])2(H)	O[6](C[6]C[6]O[6]H)(C[6]C[6]2H){1|O<2>,3|H<1>,5|C<4>}	C[6](C[6]C[6]2H)(C[6]C[6]HO)(O[6]C[6])(H){2|O<2>,4|C<4>,5|H<1>}	C[6](C[6]C[6]2H)(O[6]C[6])2(H){1|O<2>,5|C<4>,5|H<1>}	110.5150	0.000	1	110.5150	0.000	1	110.5150	0.000	1	112.8291	3.053	11	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:3:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH)	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH){1|O<2>,3|C<4>,4|H<1>}	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,2|S<4>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|H<1>,2|C<4>,2|S<4>}	113.4480	0.000	1	113.4480	0.000	1	113.4480	0.000	1	113.4480	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	B[5,5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]B[5,5]C[6]H)(C[6]C[6]CH)	C[6](B[5,5]N[5,5]O[5]2)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CBrHH)(H)	O[6](C[6]B[5,5]C[6]H)(C[6]C[6]CH){1|C<4>,1|N<4>,2|O<2>,4|H<1>}	C[6](B[5,5]N[5,5]O[5]2)(C[6]C[6]HH)(O[6]C[6])(H){2|C<3>,3|H<1>,5|C<4>}	C[6](C[6]C[6]HH)(O[6]C[6])(CBrHH)(H){1|B<4>,1|C<4>,3|H<1>}	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[3x6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[3x6]C[6]H)(C[6]C[6]CH)	C[6](C[3x6]C[6,6]2O[6,6])(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H)	O[6](C[6]C[3x6]C[6]H)(C[6]C[6]CH){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[3x6]C[6,6]2O[6,6])(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	110.5660	0.000	1	110.5660	0.000	1	110.5660	0.000	1	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH)	C[6](C[5]C[5]2C)(C[6]C[6]HO)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[5]C[5]2C)(C[6]C[6]HO)(O[6]C[6])(H){1|N<2>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	115.3860	0.000	1	115.3860	0.000	1	113.8892	1.178	6	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH)	C[6](C[5]C[5]N[5]H)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[6](C[5]C[5]N[5]H)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	114.9800	0.000	1	114.9800	0.000	1	113.8892	1.178	6	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH)	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]CC)(O[6]C[6])(CH3)(H)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH){1|O<2>,2|H<1>,5|C<4>}	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H){4|C<4>,5|H<1>}	C[6](C[6]C[6]CC)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	113.6290	0.000	1	113.6290	0.000	1	113.8892	1.178	6	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH)	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]CO)(O[6]C[6])(CH3)(H)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH){2|H<1>,2|O<2>,4|C<4>}	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H){4|C<4>,5|H<1>}	C[6](C[6]C[6]CO)(O[6]C[6])(CH3)(H){2|C<4>,3|H<1>}	113.7120	0.000	1	113.7120	0.000	1	113.8892	1.178	6	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH)	C[6](C[5]N[5,5]C[5]C)(C[6]C[6]HN)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,2|H<1>,2|N<3>}	C[6](C[5]N[5,5]C[5]C)(C[6]C[6]HN)(O[6]C[6])(H){1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|O<2>,2|C<4>,2|H<1>}	112.8140	0.222	2	112.8140	0.049	2	113.8892	1.178	6	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:1:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[6]2H)(C[6]C[6]CH)	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(O[6]C[6])(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[6]2H)(C[6]C[6]CH){1|Br<1>,3|C<4>,4|H<1>}	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(O[6]C[6])(H){1|Br<1>,4|C<4>,6|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|Br<1>,2|C<4>,2|H<1>}	112.8640	0.000	1	112.8640	0.000	1	112.8640	0.000	1	113.2064	2.127	9	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[3]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[3]C[6]H)(C[6]C[6]CO)	C[6](C[3]C[3]N[3]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[3]C[6]H)(C[6]C[6]CO){1|N<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[3]C[3]N[3]H)(C[6]O[6]HH)(O[6]C[6])(H){1|O<2>,1|S<4>,2|C<4>,2|H<1>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	112.3910	0.000	1	112.3910	0.000	1	112.3910	0.000	1	113.5725	0.884	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CO)	C[6](C[5]C[5]N[5]H)(C[6]O[6]CH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CO){1|N<3>,2|H<1>,2|O<2>,3|C<4>}	C[6](C[5]C[5]N[5]H)(C[6]O[6]CH)(O[6]C[6])(H){2|H<1>,2|O<2>,4|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	113.4657	0.869	3	113.4657	0.755	3	113.7712	0.912	6	113.5725	0.884	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CO)	C[6](C[5]C[5]N[5]H)(C[6]O[6]HH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CO){1|N<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5]C[5]N[5]H)(C[6]O[6]HH)(O[6]C[6])(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	112.8220	0.000	1	112.8220	0.000	1	113.7712	0.912	6	113.5725	0.884	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CO)	C[6](C[5]C[5]O[5]H)(C[6]C[6]CH)(O[6]C[6])(H)	C[6](C[6]C[6]CH)(O[6]C[6])(CHHO)(OH)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CO){1|O<2>,3|H<1>,4|C<4>}	C[6](C[5]C[5]O[5]H)(C[6]C[6]CH)(O[6]C[6])(H){1|O<2>,4|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CHHO)(OH){2|C<4>,3|H<1>}	114.7040	0.356	2	114.7040	0.127	2	113.7712	0.912	6	113.5725	0.884	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]2H)(C[6]C[6]CO)	C[6](C[6]C[6]O[6]H)(C[6]O[6]CH)(O[6]C[6])(H)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]2H)(C[6]C[6]CO){2|H<1>,3|C<4>,3|O<2>}	C[6](C[6]C[6]O[6]H)(C[6]O[6]CH)(O[6]C[6])(H){1|H<1>,2|O<2>,4|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|H<1>,2|C<4>}	113.5620	0.000	1	113.5620	0.000	1	113.5620	0.000	1	113.5725	0.884	8	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:2:4:4:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:H-1:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[5]C[6]H)(C[6]C[6]CC)	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3)	O[6](C[6]C[5]C[6]H)(C[6]C[6]CC){2|O<2>,3|C<4>,3|H<1>}	C[6](C[5]C[5]O[5]C)(C[6]C[6]HH)(O[6]C[6])(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HO)(O[6]C[6])(CCHH)(CH3){2|C<4>,3|H<1>}	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:1:	4:3:2:1:	C[6]-4:C[6]-4:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[6]-4:C[6a]-3:O[6]-2:H-1:	O[6](C[6]C[5,6]C[5]H)(C[6]C[6a]C[6]H)	C[6](C[5,6]C[5,6]O[5]H)(C[5]C[5]O[5]H)(O[6]C[6])(H)	C[6](C[6]C[5,6]HI)(C[6a]C[6a]2)(O[6]C[6])(H)	O[6](C[6]C[5,6]C[5]H)(C[6]C[6a]C[6]H){1|I<1>,2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]O[5]H)(C[5]C[5]O[5]H)(O[6]C[6])(H){1|C<3>,2|O<2>,3|C<4>,4|H<1>}	C[6](C[6]C[5,6]HI)(C[6a]C[6a]2)(O[6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	117.1360	1.475	3	117.1360	2.176	3	117.1360	2.176	3	117.1360	2.176	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[5,6]-4:C[6]-4:O[6]-2:O-2:	C[6,6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[5,6]C[6]O)(C[6]C[6,6]HH)	C[6](C[5,6]C[5,6]C[5]C[6])(C[6]C[6,6]HO)(O[6]C[6])(OH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2	O[6](C[6]C[5,6]C[6]O)(C[6]C[6,6]HH){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]C[5]C[6])(C[6]C[6,6]HO)(O[6]C[6])(OH){1|O<1>,2|C<3>,3|C<4>,6|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	114.2900	3.705	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:2:	4:2:1:1:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:N-2:	C[6]-4:O[6]-2:H-1:H-1:	O[6](C[6]C[6]CN)(C[6]C[6]HH)	C[6](C[6]C[6]HN)(CC[6a]2O)(O[6]C[6])(NN)	C[6](C[6]C[6]HH)(O[6]C[6])(H)2	O[6](C[6]C[6]CN)(C[6]C[6]HH){1|C<4>,1|N<2>,3|H<1>}	C[6](C[6]C[6]HN)(CC[6a]2O)(O[6]C[6])(NN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|N<2>,2|C<4>,2|H<1>}	115.6510	0.000	1	115.6510	0.000	1	115.6510	0.000	1	114.2900	3.705	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:2:	4:2:3:1:	C[6]-4:C[6]-4:	C[6]-4:C[5]-4:O[6]-2:O-2:	C[6,6]-4:O[6]-2:C-3:H-1:	O[6](C[6]C[5]C[6]O)(C[6]C[6,6]CH)	C[6](C[6]C[6,6]HH)(C[5]C[5]2H)(O[6]C[6])(OH)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCC)(H)	O[6](C[6]C[5]C[6]O)(C[6]C[6,6]CH){1|C<3>,3|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(C[5]C[5]2H)(O[6]C[6])(OH){1|C<3>,1|N<3>,1|O<1>,3|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCC)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]C[6]O)(C[6]C[6]CH)	C[6](C[5]C[5]N[5]H)(C[6]C[6]HH)(O[6]C[6])(OC)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[5]C[6]O)(C[6]C[6]CH){1|N<3>,2|C<4>,5|H<1>}	C[6](C[5]C[5]N[5]H)(C[6]C[6]HH)(O[6]C[6])(OC){1|C<3>,1|O<2>,1|S<2>,3|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(O[6]C[6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	114.5530	0.000	2	114.5530	0.000	2	114.4443	0.035	3	114.4443	0.035	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:2:	4:2:4:1:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:O-2:	C[6]-4:O[6]-2:C-4:H-1:	O[6](C[6]C[5]C[6]O)(C[6]C[6]CH)	C[6](C[5]C[5]O[5]H)(C[6]C[6]CH)(O[6]C[6])(OC)	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H)	O[6](C[6]C[5]C[6]O)(C[6]C[6]CH){1|O<2>,3|H<1>,4|C<4>}	C[6](C[5]C[5]O[5]H)(C[6]C[6]CH)(O[6]C[6])(OC){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(O[6]C[6])(CCHH)(H){1|H<1>,2|C<4>,2|O<2>}	114.2270	0.000	1	114.2270	0.000	1	114.4443	0.035	3	114.4443	0.035	3	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:3:	4:2:4:2:	C[6]-4:C[6]-4:	C[6]-4:C-4:O[6]-2:C-3:	C[6]-4:O[6]-2:C-4:O-2:	O[6](C[6]C[6]CC)(C[6]C[6]CO)	C[6](C[6]O[6]HH)(CC[6a]HH)(O[6]C[6])(CHO)	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC)	O[6](C[6]C[6]CC)(C[6]C[6]CO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]O[6]HH)(CC[6a]HH)(O[6]C[6])(CHO){1|O<2>,2|C<4>}	C[6](C[6]O[6]CO)(O[6]C[6])(CH3)(OC){1|C<3>,2|C<4>}	115.7085	1.023	2	115.7085	1.047	2	115.7085	1.047	2	115.7085	1.047	2	111.4898	5.937	3860	111.8757	6.306	5279
622	466	466	6:SP3_SP3_SP3	O[6]	C[6]	C[6]	4:4:	4:4:2:4:	4:2:4:4:	C[6]-4:C[6]-4:	C[5]-4:C[6]-4:O[6]-2:C-4:	C[6]-4:O[6]-2:C-4:C-4:	O[6](C[6]C[5]C[6]C)(C[6]C[6]CC)	C[6](C[5]C[5]2H)(C[6]C[6]HH)(O[6]C[6])(CH3)	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2	O[6](C[6]C[5]C[6]C)(C[6]C[6]CC){1|O<2>,3|C<4>,4|H<1>}	C[6](C[5]C[5]2H)(C[6]C[6]HH)(O[6]C[6])(CH3){5|H<1>,6|C<4>}	C[6](C[6]C[6]HO)(O[6]C[6])(CH3)2{2|H<1>,3|C<4>}	122.1540	0.000	1	122.1540	0.000	1	122.1540	0.000	1	122.1540	0.000	1	111.4898	5.937	3860	111.8757	6.306	5279