930	490	977	0:SP2_SP-NON_SP3	C	C	S	2:4:1:	4:4:3:1:	3:	S-2:C-4:S-1:	C-4:C-4:C-3:H-1:	C-3:	C(SC[4])(CCCH)(S)	C(CCHH)(CH3)(CSS)(H)	S(CCS)	C(SC[4])(CCCH)(S)	C(CCHH)(CH3)(CSS)(H)	S(CCS)	124.5740	0.000	1	124.5740	0.000	1	124.5740	0.000	1	124.5740	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:1:1:1:	3:	C-3:C-4:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]H)(CH3)(S)	C(CCS)(H)3	S(CCC)	C(CC[5]H)(CH3)(S)	C(CCS)(H)3	S(CCC)	119.9500	0.000	1	119.9500	0.000	1	119.9500	0.000	1	120.7451	1.273	19	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2)(CH3)(S)	C(CC[6]S)(H)3	S(CC[6]C)	C(C[6]C[6]2)(CH3)(S)	C(CC[6]S)(H)3	S(CC[6]C)	118.7160	0.279	3	118.7160	0.078	3	118.7160	0.078	3	120.7451	1.273	19	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:1:1:1:	3:	N-3:C-4:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[5]H)(CH3)(S)	C(CNS)(H)3	S(CCN)	C(NC[5]H)(CH3)(S)	C(CNS)(H)3	S(CCN)	121.3890	0.000	1	121.3890	0.000	1	120.9756	0.367	7	120.7451	1.273	19	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:1:1:1:	3:	N-3:C-4:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]H)(CH3)(S)	C(CNS)(H)3	S(CCN)	C(NC[6a]H)(CH3)(S)	C(CNS)(H)3	S(CCN)	120.9067	0.633	6	120.9067	0.400	6	120.9756	0.367	7	120.7451	1.273	19	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5]2)(CH3)(S)	C(CN[5]S)(H)3	S(CN[5]C)	C(N[5]C[5]2)(CH3)(S)	C(CN[5]S)(H)3	S(CN[5]C)	121.4036	0.730	8	121.4036	0.532	8	121.4036	0.532	8	120.7451	1.273	19	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:3:1:1:	3:	N-3:C-4:S-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[5a]H)(CCHH)(S)	C(CCN)(CNS)(H)2	S(CCN)	C(NC[5a]H)(CCHH)(S)	C(CCN)(CNS)(H)2	S(CCN)	123.5330	0.000	1	123.5330	0.000	1	121.0588	2.790	4	120.4157	3.585	6	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:3:1:1:	3:	N-3:C-4:S-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(S)	C(CC[6a]N)(CNS)(H)2	S(CCN)	C(NC[6a]C)(CCHH)(S)	C(CC[6a]N)(CNS)(H)2	S(CCN)	120.2070	0.000	1	120.2070	0.000	1	121.0588	2.790	4	120.4157	3.585	6	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:3:1:1:	3:	N-3:C-4:S-1:	C-3:C-3:H-1:H-1:	C-3:	C(NC[6a]C)(CCHH)(S)	C(CNS)2(H)2	S(CCN)	C(NC[6a]C)(CCHH)(S)	C(CNS)2(H)2	S(CCN)	120.2475	0.455	2	120.2475	0.207	2	121.0588	2.790	4	120.4157	3.585	6	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:S-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CC[6a]HH)(S)	C(C[6a]C[6a]2)(CN[6]S)(H)2	S(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(S)	C(C[6a]C[6a]2)(CN[6]S)(H)2	S(CN[6]C)	119.1295	2.143	2	119.1295	4.593	2	119.1295	4.593	2	120.4157	3.585	6	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:3:4:2:	3:	C[6a]-3:C-4:S-1:	C[6a]-3:C-3:C-4:N-2:	C-3:	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	S(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	S(CC[6a]C)	123.3500	0.000	1	123.3500	0.000	1	123.3500	0.000	1	123.3500	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:3:4:3:	3:	C[6a]-3:C-4:S-1:	C[6a]-3:C-3:C-4:N-3:	C-3:	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	S(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	S(CC[6a]C)	123.1500	0.334	2	123.1500	0.111	2	123.1500	0.111	2	123.1500	0.111	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:S-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(S)	C(CN[5]S)(CCHH)(H)2	S(CN[5]C)	C(N[5]C[5]2)(CCHH)(S)	C(CN[5]S)(CCHH)(H)2	S(CN[5]C)	120.2700	0.000	1	120.2700	0.000	1	120.2700	0.000	1	120.2700	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:S-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5]C[5]2)(CCHN)(S)	C(CN[5]S)(CCCH)(NCH)(H)	S(CN[5]C)	C(N[5]C[5]2)(CCHN)(S)	C(CN[5]S)(CCCH)(NCH)(H)	S(CN[5]C)	120.4900	0.000	1	120.4900	0.000	1	120.4900	0.000	1	122.2580	6.252	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:4:3:1:	3:	N[5a]-3:C-4:S-1:	C-3:C-4:N-3:H-1:	C-3:	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	C(CN[5a]S)(CH3)(NCH)(H)	S(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	C(CN[5a]S)(CH3)(NCH)(H)	S(CN[5a]C)	124.0260	0.000	1	124.0260	0.000	1	124.0260	0.000	1	122.2580	6.252	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:4:4:4:	3:	N[4]-3:C-4:S-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[4]C[4]2)(CC3)(S)	C(CN[4]S)(CH3)3	S(CN[4]C)	C(N[4]C[4]2)(CC3)(S)	C(CN[4]S)(CH3)3	S(CN[4]C)	121.7960	1.433	7	121.7960	2.053	7	121.7960	2.053	7	121.4496	1.752	10	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	3:4:4:4:	3:	N[5]-3:C-4:S-1:	C-3:C-4:C-4:C-4:	C-3:	C(N[5]C[5]2)(CC3)(S)	C(CN[5]S)(CH3)3	S(CN[5]C)	C(N[5]C[5]2)(CC3)(S)	C(CN[5]S)(CH3)3	S(CN[5]C)	120.6413	0.572	3	120.6413	0.327	3	120.6413	0.327	3	121.4496	1.752	10	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	4:3:1:1:	3:	N-3:C-4:S-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(S)	C(CCHH)(CNS)(H)2	S(CCN)	C(NC[6a]H)(CCHH)(S)	C(CCHH)(CNS)(H)2	S(CCN)	123.1925	1.934	2	123.1925	3.740	2	122.7357	2.496	3	121.7994	2.894	5	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	4:3:1:1:	3:	N-3:C-4:S-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6a]H)(CCHH)(S)	C(CF3)(CNS)(H)2	S(CCN)	C(NC[6a]H)(CCHH)(S)	C(CF3)(CNS)(H)2	S(CCN)	121.8220	0.000	1	121.8220	0.000	1	122.7357	2.496	3	121.7994	2.894	5	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	4:3:1:1:	3:	N[6]-3:C-4:S-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(N[6]C[6]2)(CC[5]HH)(S)	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	S(CN[6]C)	C(N[6]C[6]2)(CC[5]HH)(S)	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	S(CN[6]C)	120.3950	0.099	2	120.3950	0.010	2	120.3950	0.010	2	121.7994	2.894	5	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	4:3:4:4:	3:	C[6a]-3:C-4:S-1:	C-4:C-3:C-4:C-4:	C-3:	C(C[6a]C[6a]2)(CC3)(S)	C(CC[6a]HH)(CC[6a]S)(CH3)2	S(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(S)	C(CC[6a]HH)(CC[6a]S)(CH3)2	S(CC[6a]C)	124.3100	0.000	1	124.3100	0.000	1	124.3100	0.000	1	124.3100	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	4:4:3:1:	3:	N-3:C-4:S-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(S)	C(CCCH)(CH3)(CNS)(H)	S(CCN)	C(NC[6a]C)(CCCH)(S)	C(CCCH)(CH3)(CNS)(H)	S(CCN)	119.7520	0.000	1	119.7520	0.000	1	119.6400	0.025	2	119.6400	0.025	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	3:4:1:	4:4:3:1:	3:	N-3:C-4:S-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6a]C)(CCCH)(S)	C(CCHH)(CH3)(CNS)(H)	S(CCN)	C(NC[6a]C)(CCCH)(S)	C(CCHH)(CH3)(CNS)(H)	S(CCN)	119.5280	0.000	1	119.5280	0.000	1	119.6400	0.025	2	119.6400	0.025	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:1:1:	3:3:1:1:	3:	C-4:O-1:S-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(O)(S)	C(C[5]N[5]2)(COS)(H)2	S(CCO)	C(CC[5]HH)(O)(S)	C(C[5]N[5]2)(COS)(H)2	S(CCO)	118.1283	0.635	3	118.1283	0.403	3	118.1283	0.403	3	117.1792	8.779	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:1:1:	3:3:1:1:	3:	C-4:S-1:S-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(S)2	C(C[5]N[5]2)(CSS)(H)2	S(CCS)	C(CC[5]HH)(S)2	C(C[5]N[5]2)(CSS)(H)2	S(CCS)	116.9077	2.622	4	116.9077	6.877	4	116.9077	6.877	4	117.1792	8.779	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:1:1:	3:3:1:1:	3:	C-4:S-1:S-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(S)2	C(N[6]C[6]2)(CSS)(H)2	S(CCS)	C(CN[6]HH)(S)2	C(N[6]C[6]2)(CSS)(H)2	S(CCS)	116.2985	6.652	2	116.2985	44.246	2	116.2985	44.246	2	117.1792	8.779	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	3:1:1:1:	3:	C-4:N-2:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NS)(S)	C(CNS)(H)3	S(CCN)	C(CH3)(NS)(S)	C(CNS)(H)3	S(CCN)	123.2460	0.000	1	123.2460	0.000	1	123.2460	0.000	1	123.2460	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	3:3:1:1:	3:	C-4:S-2:S-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(SC)(S)	C(C[6a]C[6a]2)(CSS)(H)2	S(CCS)	C(CC[6a]HH)(SC)(S)	C(C[6a]C[6a]2)(CSS)(H)2	S(CCS)	122.6290	0.000	1	122.6290	0.000	1	122.6290	0.000	1	121.9875	0.823	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	3:3:1:1:	3:	C-4:S-2:S-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(SCd)(S)	C(N[6]C[6]2)(CSS)(H)2	S(CCS)	C(CN[6]HH)(SCd)(S)	C(N[6]C[6]2)(CSS)(H)2	S(CCS)	121.3460	0.000	1	121.3460	0.000	1	121.3460	0.000	1	121.9875	0.823	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	3:3:2:2:	3:	C-4:S-2:S-1:	C-3:C-3:O-2:O-2:	C-3:	C(CCOO)(SC)(S)	C(CCO)(CSS)(OC)2	S(CCS)	C(CCOO)(SC)(S)	C(CCO)(CSS)(OC)2	S(CCS)	121.7160	0.000	1	121.7160	0.000	1	121.7160	0.000	1	121.7160	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	3:3:3:1:	3:	C-4:S-2:S-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(SCu)(S)	C(N[5]C[5]N[5])2(CSS)(H)	S(CCS)	C(CN[5]2H)(SCu)(S)	C(N[5]C[5]N[5])2(CSS)(H)	S(CCS)	114.5190	0.000	1	114.5190	0.000	1	114.5190	0.000	1	114.5190	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	3:4:3:2:	3:	C-4:N-2:S-1:	C[6]-3:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(NC[6a])(S)	C(C[6]N[6]2)(CH3)(CNS)(OH)	S(CCN)	C(CC[6]CO)(NC[6a])(S)	C(C[6]N[6]2)(CH3)(CNS)(OH)	S(CCN)	116.2040	0.000	1	116.2040	0.000	1	116.2040	0.000	1	116.2040	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	4:3:1:1:	3:	C-4:N-2:S-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NC)(S)	C(CCHH)(CNS)(H)2	S(CCN)	C(CCHH)(NC)(S)	C(CCHH)(CNS)(H)2	S(CCN)	119.0240	0.000	1	119.0240	0.000	1	119.0240	0.000	1	118.3040	1.037	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	4:3:1:1:	3:	C-4:N-2:S-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NC[6])(S)	C(C[6]C[6]2H)(CNS)(H)2	S(CCN)	C(CC[6]HH)(NC[6])(S)	C(C[6]C[6]2H)(CNS)(H)2	S(CCN)	117.5840	0.000	1	117.5840	0.000	1	117.5840	0.000	1	118.3040	1.037	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:2:1:	4:4:4:3:	3:	C-4:O-2:S-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(OC)(S)	C(CH3)3(COS)	S(CCO)	C(CC3)(OC)(S)	C(CH3)3(COS)	S(CCO)	125.3485	0.086	2	125.3485	0.007	2	125.3485	0.007	2	125.3485	0.007	2	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:1:1:1:	3:	C-4:N-3:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCC)(S)	C(CNS)(H)3	S(CCN)	C(CH3)(NCC)(S)	C(CNS)(H)3	S(CCN)	118.7495	0.186	2	118.7495	0.035	2	121.6234	9.966	9	121.6234	9.966	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:1:1:1:	3:	C-4:N-3:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCH)(S)	C(CNS)(H)3	S(CCN)	C(CH3)(NCH)(S)	C(CNS)(H)3	S(CCN)	120.8067	0.411	3	120.8067	0.169	3	121.6234	9.966	9	121.6234	9.966	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:1:1:1:	3:	C-4:N-3:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NHH)(S)	C(CNS)(H)3	S(CCN)	C(CH3)(NHH)(S)	C(CNS)(H)3	S(CCN)	123.7050	4.691	3	123.7050	22.009	3	121.6234	9.966	9	121.6234	9.966	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:1:1:1:	3:	C-4:N-3:S-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NHS)(S)	C(CNS)(H)3	S(CCN)	C(CH3)(NHS)(S)	C(CNS)(H)3	S(CCN)	123.5770	0.000	1	123.5770	0.000	1	121.6234	9.966	9	121.6234	9.966	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:1:1:	3:	C-4:N-3:S-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NCH)(S)	C(CC[6a]N)(CNS)(H)2	S(CCN)	C(CCHH)(NCH)(S)	C(CC[6a]N)(CNS)(H)2	S(CCN)	122.2540	0.000	1	122.2540	0.000	1	122.2540	0.000	1	120.1990	1.768	10	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:1:1:	3:	C-4:N-3:S-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCC)(S)	C(CNS)(NCC)(H)2	S(CCN)	C(CHHN)(NCC)(S)	C(CNS)(NCC)(H)2	S(CCN)	120.6233	0.752	6	120.6233	0.565	6	120.0478	1.542	8	120.1990	1.768	10	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:1:1:	3:	C-4:N-3:S-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(S)	C(CNS)(NCH)(H)2	S(CCN)	C(CHHN)(NCH)(S)	C(CNS)(NCH)(H)2	S(CCN)	118.3210	0.139	2	118.3210	0.019	2	120.0478	1.542	8	120.1990	1.768	10	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:1:1:	3:	C-4:N-3:S-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCC)(S)	C(C[6a]C[6a]2)(CNS)(H)2	S(CCN)	C(CC[6a]HH)(NCC)(S)	C(C[6a]C[6a]2)(CNS)(H)2	S(CCN)	119.3540	0.000	1	119.3540	0.000	1	119.3540	0.000	1	120.1990	1.768	10	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:2:1:	3:	C-4:N-3:S-1:	C-3:C-3:C-2:H-1:	C-3:	C(CCCH)(NCH)(S)	C(CNO)(CNS)(CN)(H)	S(CCN)	C(CCCH)(NCH)(S)	C(CNO)(CNS)(CN)(H)	S(CCN)	120.8797	1.082	6	120.8797	1.171	6	120.8797	1.171	6	120.8797	1.171	6	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:3:1:	3:	C-4:N-3:S-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(NCH)(S)	C(C[6a]C[6a]2)(CNS)(COO)(H)	S(CCN)	C(CC[6a]CH)(NCH)(S)	C(C[6a]C[6a]2)(CNS)(COO)(H)	S(CCN)	121.6350	0.000	1	121.6350	0.000	1	121.6350	0.000	1	118.5757	4.519	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:3:1:	3:	C-4:N-3:S-1:	N[5a]-3:C-3:C-3:H-1:	C-3:	C(CN[5a]CH)(NC[6a]H)(S)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	S(CCN)	C(CN[5a]CH)(NC[6a]H)(S)	C(N[5a]C[5a,6a]N[5a])(CCO)(CNS)(H)	S(CCN)	120.0130	0.000	1	120.0130	0.000	1	119.1138	0.752	6	118.5757	4.519	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:3:1:	3:	C-4:N-3:S-1:	N[5a]-3:C-3:C-3:H-1:	C-3:	C(CN[5a]CH)(NC[6a]H)(S)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	S(CCN)	C(CN[5a]CH)(NC[6a]H)(S)	C(N[5a]C[5a]N[5a])(CCO)(CNS)(H)	S(CCN)	119.4540	0.000	1	119.4540	0.000	1	119.1138	0.752	6	118.5757	4.519	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:3:1:	3:	C-4:N-3:S-1:	N[5a]-3:C-3:C-3:H-1:	C-3:	C(CN[5a]CH)(NC[6a]H)(S)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	S(CCN)	C(CN[5a]CH)(NC[6a]H)(S)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)(H)	S(CCN)	118.8040	0.904	4	118.8040	0.817	4	119.1138	0.752	6	118.5757	4.519	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:3:1:	3:	C-4:N-3:S-1:	N[5a]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5a]N[5]H)(NC[6a]Al)(S)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNS)(H)	S(CCN)	C(CN[5a]N[5]H)(NC[6a]Al)(S)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNS)(H)	S(CCN)	114.5580	0.000	1	114.5580	0.000	1	114.5580	0.000	1	118.5757	4.519	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:3:1:	3:	C-4:N-3:S-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:	C(CN[5a]2H)(NCH)(S)	C(N[5a]C[5a]N[5a])2(CNS)(H)	S(CCN)	C(CN[5a]2H)(NCH)(S)	C(N[5a]C[5a]N[5a])2(CNS)(H)	S(CCN)	116.3050	0.000	1	116.3050	0.000	1	116.3050	0.000	1	118.5757	4.519	9	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	3:3:3:3:	3:	C-4:N-3:S-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-3:	C(CC[6a]2C)(NC[6a]Al)(S)	C(C[6a]C[6a]2)2(CHN)(CNS)	S(CCN)	C(CC[6a]2C)(NC[6a]Al)(S)	C(C[6a]C[6a]2)2(CHN)(CNS)	S(CCN)	118.5490	0.000	1	118.5490	0.000	1	118.5490	0.000	1	118.5490	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	4:3:1:1:	3:	C-4:N-3:S-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(S)	C(CC[6a]CH)(CNS)(H)2	S(CCN)	C(CCHH)(NCC)(S)	C(CC[6a]CH)(CNS)(H)2	S(CCN)	117.9905	0.180	2	117.9905	0.033	2	117.8997	0.041	3	117.8997	0.041	3	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	4:3:1:1:	3:	C-4:N-3:S-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(S)	C(CC[6a]C[6]H)(CNS)(H)2	S(CCN)	C(CCHH)(NCC)(S)	C(CC[6a]C[6]H)(CNS)(H)2	S(CCN)	117.7180	0.000	1	117.7180	0.000	1	117.8997	0.041	3	117.8997	0.041	3	120.3882	6.304	108	120.3882	6.304	108
930	490	977	0:SP2_SP-NON_SP3	C	C	S	4:3:1:	4:3:2:1:	3:	C-4:N-3:S-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NCC)(S)	C(CC[6a]CH)(CNS)(OH)(H)	S(CCN)	C(CCHO)(NCC)(S)	C(CC[6a]CH)(CNS)(OH)(H)	S(CCN)	116.2980	0.000	1	116.2980	0.000	1	116.2980	0.000	1	116.2980	0.000	1	120.3882	6.304	108	120.3882	6.304	108
930	490	979	0:SP2_SP2_SP3	C	C	Si	3:3:4:	3:4:4:4:	3:3:2:	Si-3:Si-3:C-4:	C-3:C-4:C-4:C-4:	C[5]-3:C-3:P-2:	C(SiC[6a]2)(SiC[5]P)(CC3)	C(CSi2)(CH3)3	Si(C[5]N[5]2)(CSiC)(PSi)	C(SiC[6a]2)(SiC[5]P)(CC3)	C(CSi2)(CH3)3	Si(C[5]N[5]2)(CSiC)(PSi)	125.4380	0.000	1	125.4380	0.000	1	125.4380	0.000	1	125.4380	0.000	1	120.1993	31.928	10	120.1993	31.928	10
930	490	979	0:SP2_SP2_SP3	C	C	Si	3:3:4:	3:4:4:4:	3:3:3:	Si-3:Si-3:C-4:	C-3:C-4:C-4:C-4:	C[5]-3:C-3:P-3:	C(SiC[6a]2)(SiC[5]P)(CC3)	C(CSi2)(CH3)3	Si(C[5]N[5]2)(CSiC)(PSiW)	C(SiC[6a]2)(SiC[5]P)(CC3)	C(CSi2)(CH3)3	Si(C[5]N[5]2)(CSiC)(PSiW)	126.4320	0.000	1	126.4320	0.000	1	126.4320	0.000	1	124.8250	5.668	3	120.1993	31.928	10	120.1993	31.928	10
930	490	979	0:SP2_SP2_SP3	C	C	Si	3:3:4:	3:4:4:4:	3:3:3:	Si-3:Si-3:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-3:	C(SiC[6a]2)(SiC[5]P)(CC3)	C(CSi2)(CH3)3	Si(C[6a]C[6a]2)2(CSiC)	C(SiC[6a]2)(SiC[5]P)(CC3)	C(CSi2)(CH3)3	Si(C[6a]C[6a]2)2(CSiC)	124.0215	2.732	2	124.0215	7.461	2	124.0215	7.461	2	124.8250	5.668	3	120.1993	31.928	10	120.1993	31.928	10
930	490	979	0:SP2_SP2_SP3	C	C	Si	3:4:4:	3:1:1:1:	2:4:3:	Si-3:C-4:C-4:	C-3:H-1:H-1:H-1:	O-2:C-4:C-3:	C(SiCO)(CH3)2	C(CSiC)(H)3	Si(OC[6])(CH3)(CCC)	C(SiCO)(CH3)2	C(CSiC)(H)3	Si(OC[6])(CH3)(CCC)	115.8770	5.155	2	115.8770	26.572	2	115.8770	26.572	2	115.8770	26.572	2	120.1993	31.928	10	120.1993	31.928	10
930	490	979	0:SP2_SP2_SP3	C	C	Si	3:4:4:	3:1:1:1:	4:3:2:	Si-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C-4:C-3:O-2:	C(SiCO)(CH3)2	C(CSiC)(H)3	Si(CH3)(CCC)(OC)	C(SiCO)(CH3)2	C(CSiC)(H)3	Si(CH3)(CCC)(OC)	120.0275	5.532	2	120.0275	30.600	2	120.0275	30.600	2	120.0275	30.600	2	120.1993	31.928	10	120.1993	31.928	10
930	490	979	0:SP2_SP2_SP3	C	C	Si	3:4:4:	3:1:1:1:	5:4:3:	Si-3:C-4:C-4:	C-3:H-1:H-1:H-1:	Si-5:C-4:C-3:	C(SiSiC)(CH3)2	C(CSiC)(H)3	Si(SiLi2SiC)(CH3)(CCC)	C(SiSiC)(CH3)2	C(CSiC)(H)3	Si(SiLi2SiC)(CH3)(CCC)	115.1355	6.205	2	115.1355	38.500	2	115.1355	38.500	2	115.1355	38.500	2	120.1993	31.928	10	120.1993	31.928	10
930	490	983	0:SP2_SP1_SP3	C	C	C	2:4:2:	3:1:1:1:	3:3:	C-2:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:	C(CC[5])(CF3)(OZn)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)	C(CC[5])(CF3)(OZn)	C(CCO)(F)3	C(C[5]N[5]S[5])(CCO)	120.1270	0.000	1	120.1270	0.000	1	120.1270	0.000	1	120.1270	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	2:4:4:	3:1:1:1:	3:3:	C-2:C-4:C-4:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:	C(CC[5])(CF3)2	C(CCC)(F)3	C(C[5]C[5,6a]2)(CCC)	C(CC[5])(CF3)2	C(CCC)(F)3	C(C[5]C[5,6a]2)(CCC)	121.1915	0.069	2	121.1915	0.005	2	121.1915	0.005	2	121.5762	0.128	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	2:4:4:	3:1:1:1:	3:3:	C-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(CC[5])(CH3)2	C(CCC)(H)3	C(C[5]C[5,6a]C[5])(CCC)	C(CC[5])(CH3)2	C(CCC)(H)3	C(C[5]C[5,6a]C[5])(CCC)	121.9180	0.000	1	121.9180	0.000	1	121.8327	0.006	3	121.5762	0.128	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	2:4:4:	3:1:1:1:	3:3:	C-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(CC[5])(CH3)2	C(CCC)(H)3	C(C[5]C[5]2)(CCC)	C(CC[5])(CH3)2	C(CCC)(H)3	C(C[5]C[5]2)(CCC)	121.7900	0.042	2	121.7900	0.002	2	121.8327	0.006	3	121.5762	0.128	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	2:3:1:1:	3:1:	C-3:C-4:C-2:	O-2:C-3:H-1:H-1:	C-3:N-1:	C(CC[6a]H)(CHHO)(CN)	C(OC[6a])(CCC)(H)2	C(CCC)(N)	C(CC[6a]H)(CHHO)(CN)	C(OC[6a])(CCC)(H)2	C(CCC)(N)	114.8657	1.161	6	114.8657	1.349	6	114.8657	1.349	6	114.9300	0.985	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	2:3:1:1:	3:1:	C-3:C-4:C-2:	S-2:C-3:H-1:H-1:	C-3:N-1:	C(CC[6a]H)(CHHS)(CN)	C(SC[5a])(CCC)(H)2	C(CCC)(N)	C(CC[6a]H)(CHHS)(CN)	C(SC[5a])(CCC)(H)2	C(CCC)(N)	115.2820	0.000	1	115.2820	0.000	1	115.1230	0.051	2	114.9300	0.985	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	2:3:1:1:	3:1:	C-3:C-4:C-2:	S-2:C-3:H-1:H-1:	C-3:N-1:	C(CC[6a]H)(CHHS)(CN)	C(SC[6])(CCC)(H)2	C(CCC)(N)	C(CC[6a]H)(CHHS)(CN)	C(SC[6])(CCC)(H)2	C(CCC)(N)	114.9640	0.000	1	114.9640	0.000	1	115.1230	0.051	2	114.9300	0.985	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	2:3:	C-3:C-4:C-2:	C-3:F-1:F-1:F-1:	C-2:C-3:	C(CC[6a]C)(CF3)(CC)	C(CCC)(F)3	C(CC[6a])(CCC)	C(CC[6a]C)(CF3)(CC)	C(CCC)(F)3	C(CC[6a])(CCC)	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	114.6080	3.803	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	2:3:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-2:C-3:	C(CC[6a]C)(CH3)(CC)	C(CCC)(H)3	C(CC[6a])(CCC)	C(CC[6a]C)(CH3)(CC)	C(CCC)(H)3	C(CC[6a])(CCC)	115.9870	0.000	1	115.9870	0.000	1	115.9870	0.000	1	114.6080	3.803	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:C-2:	C-3:Br-1:H-1:H-1:	C-3:N-1:	C(CC[6a]H)(CBrHH)(CN)	C(CCC)(Br)(H)2	C(CCC)(N)	C(CC[6a]H)(CBrHH)(CN)	C(CCC)(Br)(H)2	C(CCC)(N)	116.3990	0.000	1	116.3990	0.000	1	116.3990	0.000	1	115.0934	1.265	9	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:N-1:	C(CC[6a]I)(CH3)(CN)	C(CCC)(H)3	C(CCC)(N)	C(CC[6a]I)(CH3)(CN)	C(CCC)(H)3	C(CCC)(N)	114.6820	0.000	1	114.6820	0.000	1	114.5732	0.934	5	115.0934	1.265	9	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:N-1:	C(CC[6a]N[5a])(CH3)(CN)	C(CCC)(H)3	C(CCC)(N)	C(CC[6a]N[5a])(CH3)(CN)	C(CCC)(H)3	C(CCC)(N)	113.9425	0.842	2	113.9425	0.709	2	114.5732	0.934	5	115.0934	1.265	9	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:N-1:	C(CC[6a]S)(CH3)(CN)	C(CCC)(H)3	C(CCC)(N)	C(CC[6a]S)(CH3)(CN)	C(CCC)(H)3	C(CCC)(N)	115.1495	1.247	2	115.1495	1.554	2	114.5732	0.934	5	115.0934	1.265	9	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:1:	C[5]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:N-1:	C(C[5]C[5]2)(CH3)(CN)	C(CC[5]C)(H)3	C(CC[5]C)(N)	C(C[5]C[5]2)(CH3)(CN)	C(CC[5]C)(H)3	C(CC[5]C)(N)	115.6755	1.621	2	115.6755	2.629	2	115.6755	2.629	2	115.0934	1.265	9	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:1:	C[6]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:N-1:	C(C[6]C[6]S[6])(CH3)(CN)	C(CC[6]C)(H)3	C(CC[6]C)(N)	C(C[6]C[6]S[6])(CH3)(CN)	C(CC[6]C)(H)3	C(CC[6]C)(N)	115.2250	0.000	1	115.2250	0.000	1	115.2250	0.000	1	115.0934	1.265	9	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:2:	C[5]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(C[5]C[5,6a]Si[5])(CH3)(CC)	C(CC[5]C)(H)3	C(CC[5]C)(CC[6a])	C(C[5]C[5,6a]Si[5])(CH3)(CC)	C(CC[5]C)(H)3	C(CC[5]C)(CC[6a])	115.3840	0.000	1	115.3840	0.000	1	115.3840	0.000	1	117.8290	11.956	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:C-2:	C-3:F-1:F-1:F-1:	C-3:C-2:	C(C[6a]C[6a]2)(CF3)(CC)	C(CC[6a]C)(F)3	C(CC[6a]C)(CC)	C(C[6a]C[6a]2)(CF3)(CC)	C(CC[6a]C)(F)3	C(CC[6a]C)(CC)	120.2740	0.000	1	120.2740	0.000	1	120.2740	0.000	1	117.8290	11.956	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CH3)(CC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]H)	C(C[6a]C[6a]2)(CH3)(CC)	C(CC[6a]C)(H)3	C(CC[6a]C)(CC[6a]H)	119.9020	0.000	1	119.9020	0.000	1	120.3045	0.326	4	117.5256	6.150	10	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CH3)(CC)	C(CC[6a]C)(H)3	C(CC[6a]C)2	C(C[6a]C[6a]2)(CH3)(CC)	C(CC[6a]C)(H)3	C(CC[6a]C)2	120.4387	0.617	3	120.4387	0.381	3	120.3045	0.326	4	117.5256	6.150	10	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(NC[6a]Ir)(CH3)(CC)	C(CCN)(H)3	C(CCN)2	C(NC[6a]Ir)(CH3)(CC)	C(CCN)(H)3	C(CCN)2	115.6730	0.760	6	115.6730	0.578	6	115.6730	0.578	6	117.5256	6.150	10	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:2:1:1:	3:2:	C[6a]-3:C-4:C-2:	C-3:O-2:H-1:H-1:	C-3:C-2:	C(C[6a]C[6a]2)(CHHO)(CC)	C(CC[6a]C)(OC[6a])(H)2	C(CC[6a]C)(CC)	C(C[6a]C[6a]2)(CHHO)(CC)	C(CC[6a]C)(OC[6a])(H)2	C(CC[6a]C)(CC)	120.4540	0.000	1	120.4540	0.000	1	120.4540	0.000	1	120.4540	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:1:1:	2:3:	C-3:C-4:C-2:	C-3:C-3:H-1:H-1:	C-2:C-3:	C(CC[6a]H)(CCHH)(CC)	C(CCC)(CNO)(H)2	C(CC[6a])(CCC)	C(CC[6a]H)(CCHH)(CC)	C(CCC)(CNO)(H)2	C(CC[6a])(CCC)	114.8610	0.000	1	114.8610	0.000	1	114.8610	0.000	1	114.8610	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:1:1:	3:1:	C-3:C-4:C-2:	N-3:C-3:H-1:H-1:	C-3:N-1:	C(CC[6a]H)(CHHN)(CN)	C(NC[6a]S)(CCC)(H)2	C(CCC)(N)	C(CC[6a]H)(CHHN)(CN)	C(NC[6a]S)(CCC)(H)2	C(CCC)(N)	115.1083	0.066	3	115.1083	0.004	3	115.1083	0.004	3	115.1083	0.004	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:C-2:	C-3:C-3:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(CC)	C(CC[6a]C)(CCH)(H)2	C(CC[6a]C)(CC[6a]H)	C(C[6a]C[6a]2)(CCHH)(CC)	C(CC[6a]C)(CCH)(H)2	C(CC[6a]C)(CC[6a]H)	120.4400	0.000	1	120.4400	0.000	1	120.4400	0.000	1	120.1326	0.183	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:C-2:	N[5]-3:C-3:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CN[5]HH)(CC)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(CCH)	C(C[6a]C[6a]2)(CN[5]HH)(CC)	C(N[5]C[5]2)(CC[6a]C)(H)2	C(CC[6a]C)(CCH)	120.0813	0.444	6	120.0813	0.197	6	120.0813	0.197	6	120.1326	0.183	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:2:1:	3:3:	C[6a]-3:C-4:C-2:	C[6a]-3:C-3:O-2:H-1:	C[6]-3:C-3:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6]C[6]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C(C[6]C[6]2)(CC[6a]C)	121.4520	0.000	1	121.4520	0.000	1	121.4520	0.000	1	121.4520	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:3:1:	3:3:	C[6a]-3:C-4:C-2:	C-3:C-3:N-3:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CCHN)(CC)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(CC[6a]C)(CCC)	C(C[6a]C[6a]2)(CCHN)(CC)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(CC[6a]C)(CCC)	117.5270	0.000	1	117.5270	0.000	1	117.5270	0.000	1	118.9320	3.948	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:3:1:	3:3:	C[6a]-3:C-4:C-2:	C-3:N-3:C-3:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CCHN)(CC)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(CC[6a]C)(CHH)	C(C[6a]C[6a]2)(CCHN)(CC)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(CC[6a]C)(CHH)	120.3370	0.000	1	120.3370	0.000	1	120.3370	0.000	1	118.9320	3.948	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:3:3:2:	3:3:	C[6a]-3:C-4:C-2:	C-3:C-3:C-3:O-2:	C-3:C-3:	C(C[6a]C[6a]2)(CCCO)(CC)	C(CC[6a]C)(CCH)(COO)(OH)	C(CC[6a]C)(CC[6]C)	C(C[6a]C[6a]2)(CCCO)(CC)	C(CC[6a]C)(CCH)(COO)(OH)	C(CC[6a]C)(CC[6]C)	120.2160	0.000	1	120.2160	0.000	1	120.2160	0.000	1	120.2160	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:1:1:	3:2:	C[6a]-3:C-4:C-2:	C-3:C-4:F-1:F-1:	C-3:C-2:	C(C[6a]C[6a]2)(CCFF)(CC)	C(CC[6a]C)(CF3)(F)2	C(CC[6a]C)(CC)	C(C[6a]C[6a]2)(CCFF)(CC)	C(CC[6a]C)(CF3)(F)2	C(CC[6a]C)(CC)	115.0880	0.000	1	115.0880	0.000	1	115.0880	0.000	1	115.0880	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:1:1:	3:3:	B[6a]-3:C-4:C-2:	C-3:C-4:H-1:H-1:	C-3:C-3:	C(B[6a]N[6a]2)(CCHH)(CC)	C(CB[6a]C)(CCHH)(H)2	C(CB[6a]C)(CCC)	C(B[6a]N[6a]2)(CCHH)(CC)	C(CB[6a]C)(CCHH)(H)2	C(CB[6a]C)(CCC)	121.1290	0.000	1	121.1290	0.000	1	121.1290	0.000	1	120.1425	1.946	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:C-2:	C-3:C-4:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(CC)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCC)	C(C[6a]C[6a]2)(CCHH)(CC)	C(CC[6a]C)(CCHH)(H)2	C(CC[6a]C)(CCC)	119.1560	0.000	1	119.1560	0.000	1	119.1560	0.000	1	120.1425	1.946	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:3:1:	3:3:	C[6a]-3:C-4:C-2:	C-3:C-4:N-3:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CCHN)(CC)	C(CC[6a]C)(CH3)(NSS)(H)	C(CC[6a]C)(CC[3]C)	C(C[6a]C[6a]2)(CCHN)(CC)	C(CC[6a]C)(CH3)(NSS)(H)	C(CC[6a]C)(CC[3]C)	119.2650	0.000	1	119.2650	0.000	1	119.2650	0.000	1	119.2650	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:4:4:	3:1:	C[5]-3:C-4:C-2:	C-3:C-4:C-4:C-4:	C-3:N-1:	C(C[5]C[5]2)(CC3)(CN)	C(CC[5]C)(CH3)3	C(CC[5]C)(N)	C(C[5]C[5]2)(CC3)(CN)	C(CC[5]C)(CH3)3	C(CC[5]C)(N)	114.1710	0.911	2	114.1710	0.829	2	114.1710	0.829	2	114.1710	0.829	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:4:4:	3:2:	C[6a]-3:C-4:C-2:	C-3:C-4:C-4:C-4:	C-3:C-2:	C(C[6a]C[6a]2)(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC[6a]C)(CC)	C(C[6a]C[6a]2)(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC[6a]C)(CC)	121.2400	0.000	1	121.2400	0.000	1	121.2400	0.000	1	121.2400	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:4:4:	3:3:	C[5a]-3:C-4:C-2:	C-3:C-4:C-4:C-4:	C-3:C-3:	C(C[5a]C[5a]N[5a])(CC3)(CC)	C(CC[5a]C)(CH3)3	C(CC[5a]C)2	C(C[5a]C[5a]N[5a])(CC3)(CC)	C(CC[5a]C)(CH3)3	C(CC[5a]C)2	120.9520	0.857	2	120.9520	0.734	2	120.9520	0.734	2	120.0162	1.301	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:4:4:	3:3:	C[6a]-3:C-4:C-2:	C-3:C-4:C-4:C-4:	C-3:C-3:	C(C[6a]C[6a]2)(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC[6a]C)2	C(C[6a]C[6a]2)(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC[6a]C)2	118.4230	0.000	1	118.4230	0.000	1	119.3923	0.776	3	120.0162	1.301	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	3:4:4:4:	3:3:	C[6a]-3:C-4:C-2:	C-3:C-4:C-4:C-4:	C-3:C-3:	C(C[6a]C[6a]N[6a])(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC[6a]C)2	C(C[6a]C[6a]N[6a])(CC3)(CC)	C(CC[6a]C)(CH3)3	C(CC[6a]C)2	119.8770	0.378	2	119.8770	0.143	2	119.3923	0.776	3	120.0162	1.301	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	3:4:2:	4:3:1:1:	3:1:	C-3:C-4:C-2:	C-4:C-3:F-1:F-1:	C-3:O-1:	C(CC[6a]2)(CCFF)(CO)	C(CCFF)(CCC)(F)2	C(CCC)(O)	C(CC[6a]2)(CCFF)(CO)	C(CCFF)(CCC)(F)2	C(CCC)(O)	113.9850	0.000	1	113.9850	0.000	1	113.9850	0.000	1	113.9850	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	2:3:1:1:	3:3:	C-4:C-2:H-1:	O-2:C-3:H-1:H-1:	C-3:C-3:	C(CHHO)(CC)(H)	C(OC[6])(CCH)(H)2	C(CC[6]H)(CCH)	C(CHHO)(CC)(H)	C(OC[6])(CCH)(H)2	C(CC[6]H)(CCH)	122.8830	0.000	1	122.8830	0.000	1	122.8830	0.000	1	122.8830	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:1:1:1:	2:3:	C-4:C-2:O-1:	C-3:H-1:H-1:H-1:	C-2:C-3:	C(CH3)(CC)(O)	C(CCO)(H)3	C(CC[5])(CCO)	C(CH3)(CC)(O)	C(CCO)(H)3	C(CC[5])(CCO)	116.3740	0.000	1	116.3740	0.000	1	116.1625	0.089	2	116.1625	0.089	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:1:1:1:	2:3:	C-4:C-2:O-1:	C-3:H-1:H-1:H-1:	C-2:C-3:	C(CH3)(CC)(O)	C(CCO)(H)3	C(CC[6a])(CCO)	C(CH3)(CC)(O)	C(CCO)(H)3	C(CC[6a])(CCO)	115.9510	0.000	1	115.9510	0.000	1	116.1625	0.089	2	116.1625	0.089	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:1:1:1:	3:3:	C-4:C-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CC)(H)	C(CCH)(H)3	C(CCH)(COO)	C(CH3)(CC)(H)	C(CCH)(H)3	C(CCH)(COO)	123.2850	0.000	1	123.2850	0.000	1	124.1020	1.508	3	124.1020	1.508	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:1:1:1:	3:3:	C-4:C-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CC)(H)	C(CCH)(H)3	C(CC[5a]Si)(CCH)	C(CH3)(CC)(H)	C(CCH)(H)3	C(CC[5a]Si)(CCH)	123.5070	0.000	1	123.5070	0.000	1	124.1020	1.508	3	124.1020	1.508	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:1:1:1:	3:3:	C-4:C-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CC)(H)	C(CCH)(H)3	C(CN[5]H)(CCH)	C(CH3)(CC)(H)	C(CCH)(H)3	C(CN[5]H)(CCH)	125.5140	0.000	1	125.5140	0.000	1	124.1020	1.508	3	124.1020	1.508	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:1:1:1:	4:3:	C-4:C-2:O-1:	C-3:H-1:H-1:H-1:	N-4:C-3:	C(CH3)(CN)(O)	C(CCO)(H)3	C(NC3)(CCO)	C(CH3)(CN)(O)	C(CCO)(H)3	C(NC3)(CCO)	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:3:1:1:	2:3:	C-4:C-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-2:C-3:	C(CC[5a]HH)(CC)(O)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C(CC[6a])(CCO)	C(CC[5a]HH)(CC)(O)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C(CC[6a])(CCO)	116.7450	0.929	3	116.7450	0.863	3	116.7450	0.863	3	116.7450	0.863	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:3:2:1:	3:3:	C-4:C-2:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:	C(CC[6a]HO)(CC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6]H)(CCH)	C(CC[6a]HO)(CC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C(CC[6]H)(CCH)	123.7780	0.000	1	123.7780	0.000	1	123.7780	0.000	1	123.7780	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:3:3:1:	3:3:	C-4:C-2:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:C-3:	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CCH)(CHH)	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CCH)(CHH)	123.6130	1.319	2	123.6130	1.741	2	125.5263	5.514	4	125.5263	5.514	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:3:3:1:	3:3:	C-4:C-2:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:C-3:	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CCC)(CCH)	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CCC)(CCH)	127.4395	0.400	2	127.4395	0.160	2	125.5263	5.514	4	125.5263	5.514	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:4:3:1:	3:3:	C-4:C-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:	C(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CCC)(CCH)	C(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C(CCC)(CCH)	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	124.1280	0.008	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	3:4:3:1:	3:3:	C-4:C-2:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:C-3:	C(CC[6a]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CCH)(CHH)	C(CC[6a]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C(CCH)(CHH)	124.1930	0.000	1	124.1930	0.000	1	124.1930	0.000	1	124.1280	0.008	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:3:1:1:	2:3:	C-4:C-2:O-1:	C-4:C-3:H-1:H-1:	C-2:C-3:	C(CCHH)(CC)(O)	C(CCHH)(CCO)(H)2	C(CC[6a])(CCO)	C(CCHH)(CC)(O)	C(CCHH)(CCO)(H)2	C(CC[6a])(CCO)	115.4600	0.000	1	115.4600	0.000	1	115.4600	0.000	1	115.4600	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:3:1:1:	3:1:	C-4:C-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5,6]HH)(CH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	C(CCH)(H)	C(CC[5,6]HH)(CH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	C(CCH)(H)	124.6840	0.000	1	124.6840	0.000	1	124.6840	0.000	1	124.6840	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:3:1:1:	3:3:	C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	C(CCH)2	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	C(CCH)2	122.7970	0.000	1	122.7970	0.000	1	124.6200	2.536	3	124.6200	2.536	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:3:1:1:	3:3:	C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CC)(H)	C(CN[5]HH)(CCH)(H)2	C(CC[6a]Si)(CCH)	C(CCHH)(CC)(H)	C(CN[5]HH)(CCH)(H)2	C(CC[6a]Si)(CCH)	125.5315	0.295	2	125.5315	0.087	2	124.6200	2.536	3	124.6200	2.536	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:3:1:1:	4:3:	C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	C(CCHH)(CCH)	129.7750	0.000	1	129.7750	0.000	1	129.7750	0.000	1	128.1270	5.432	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:3:1:1:	4:3:	C-4:C-2:H-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(CC)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CH3)(CCH)	C(CC[5]HH)(CC)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C(CH3)(CCH)	126.4790	0.000	1	126.4790	0.000	1	126.4790	0.000	1	128.1270	5.432	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:3:2:1:	3:3:	C-4:C-2:H-1:	C-4:C-3:O-2:H-1:	C-3:C-3:	C(CCHO)(CC)(H)	C(CC[5]HH)(CCH)(OC)(H)	C(CBrH)(CCH)	C(CCHO)(CC)(H)	C(CC[5]HH)(CCH)(OC)(H)	C(CBrH)(CCH)	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:4:3:1:	3:3:	C-4:C-2:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:	C(CCCH)(CC)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCH)2	C(CCCH)(CC)(H)	C(CCHH)(CHHO)(CCH)(H)	C(CCH)2	121.8820	0.000	1	121.8820	0.000	1	122.9125	2.124	2	122.9125	2.124	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:4:3:1:	3:3:	C-4:C-2:H-1:	C-4:C-4:C-3:H-1:	C-3:C-3:	C(CCCH)(CC)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCH)(CHH)	C(CCCH)(CC)(H)	C(CC[6]HO)(CH3)(CCH)(H)	C(CCH)(CHH)	123.9430	0.000	1	123.9430	0.000	1	122.9125	2.124	2	122.9125	2.124	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:4:4:3:	3:3:	C-4:C-2:H-1:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)(CC)(H)	C(CH3)3(CCH)	C(CC[6a]C)(CCH)	C(CC3)(CC)(H)	C(CH3)3(CCH)	C(CC[6a]C)(CCH)	126.1328	0.406	5	126.1328	0.164	5	126.8328	3.072	6	126.8328	3.072	6	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:1:	4:4:4:3:	3:3:	C-4:C-2:H-1:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)(CC)(H)	C(CH3)3(CCH)	C(CHfC)(CCH)	C(CC3)(CC)(H)	C(CH3)3(CCH)	C(CHfC)(CCH)	130.3330	0.000	1	130.3330	0.000	1	126.8328	3.072	6	126.8328	3.072	6	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	2:3:	C-4:C-2:N-2:	C-3:H-1:H-1:H-1:	C-2:C-3:	C(CH3)(CC)(NN)	C(CCN)(H)3	C(CC[6a])(CCN)	C(CH3)(CC)(NN)	C(CCN)(H)3	C(CC[6a])(CCN)	118.7760	0.000	1	118.7760	0.000	1	118.7760	0.000	1	118.7760	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	3:3:	C-4:C-2:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CC)(OB)	C(CCO)(H)3	C(CCO)(CCP)	C(CH3)(CC)(OB)	C(CCO)(H)3	C(CCO)(CCP)	120.5650	0.000	1	120.5650	0.000	1	120.5650	0.000	1	118.8243	5.883	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:C-2:	C-3:C-1:C-1:C-1:	C-3:C-3:	C(CC3)(ONi)(CC)	C(CCO)(C)3	C(CCO)2	C(CC3)(ONi)(CC)	C(CCO)(C)3	C(CCO)2	123.0150	0.502	2	123.0150	0.252	2	123.0150	0.252	2	118.8243	5.883	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:C-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(CF3)(OCu)(CC)	C(CCO)(F)3	C(CCO)2	C(CF3)(OCu)(CC)	C(CCO)(F)3	C(CCO)2	118.4440	0.000	1	118.4440	0.000	1	117.3857	0.989	7	118.8243	5.883	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:C-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(CF3)(OMg)(CC)	C(CCO)(F)3	C(CCO)2	C(CF3)(OMg)(CC)	C(CCO)(F)3	C(CCO)2	116.2935	0.685	2	116.2935	0.469	2	117.3857	0.989	7	118.8243	5.883	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:C-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(CF3)(OPd)(CC)	C(CCO)(F)3	C(CCO)2	C(CF3)(OPd)(CC)	C(CCO)(F)3	C(CCO)2	117.1030	0.082	2	117.1030	0.007	2	117.3857	0.989	7	118.8243	5.883	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:C-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(CF3)(ORh)(CC)	C(CCO)(F)3	C(CCO)2	C(CF3)(ORh)(CC)	C(CCO)(F)3	C(CCO)2	118.2315	0.602	2	118.2315	0.362	2	117.3857	0.989	7	118.8243	5.883	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OCu)(CC)	C(CCO)(H)3	C(CCO)2	C(CH3)(OCu)(CC)	C(CCO)(H)3	C(CCO)2	118.7720	0.000	1	118.7720	0.000	1	118.7720	0.000	1	118.8243	5.883	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	4:3:1:1:	3:2:	C-4:C-2:C-2:	C-4:C-3:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)2	C(CCHH)(CCC)(H)2	C(CCC)(CC)	C(CCHH)(CC)2	C(CCHH)(CCC)(H)2	C(CCC)(CC)	120.1796	1.753	10	120.1796	3.074	10	120.0562	2.905	12	120.0562	2.905	12	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	4:3:1:1:	3:2:	C-4:C-2:C-2:	C-4:C-3:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)2	C(CH3)(CCC)(H)2	C(CCC)(CC)	C(CCHH)(CC)2	C(CH3)(CCC)(H)2	C(CCC)(CC)	119.4395	1.839	2	119.4395	3.383	2	120.0562	2.905	12	120.0562	2.905	12	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	4:4:4:3:	2:3:	C-4:C-2:C-2:	C-4:C-4:C-4:C-3:	C-2:C-3:	C(CC3)(CC)2	C(CH3)3(CCC)	C(CC[6a])(CCC)	C(CC3)(CC)2	C(CH3)3(CCC)	C(CC[6a])(CCC)	117.0680	1.227	4	117.0680	1.504	4	117.0680	1.504	4	117.0680	1.504	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:2:	4:4:4:3:	3:3:	C-4:C-2:C-2:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)(CC)2	C(CH3)3(CCC)	C(CCC)2	C(CC3)(CC)2	C(CH3)3(CCC)	C(CCC)2	122.0938	0.345	4	122.0938	0.119	4	122.0938	0.119	4	122.0938	0.119	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:4:	3:1:1:1:	3:3:	B-4:C-2:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:	C(BC[6a]2C)(CN[6])(CH3)	C(CBC)(H)3	C(N[6]C[6]2)(CBC)	C(BC[6a]2C)(CN[6])(CH3)	C(CBC)(H)3	C(N[6]C[6]2)(CBC)	118.6610	0.000	1	118.6610	0.000	1	117.5220	2.595	2	117.5220	2.595	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:2:4:	3:1:1:1:	3:3:	B-4:C-2:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:	C(BC[6a]3)(CN[6])(CH3)	C(CBC)(H)3	C(N[6]C[6]2)(CBC)	C(BC[6a]3)(CN[6])(CH3)	C(CBC)(H)3	C(N[6]C[6]2)(CBC)	116.3830	0.000	1	116.3830	0.000	1	117.5220	2.595	2	117.5220	2.595	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-2:C-3:	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CC[6])(CCC)	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CC[6])(CCC)	116.3250	0.317	2	116.3250	0.100	2	116.2674	0.075	5	116.2674	0.075	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-2:C-3:	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CC[6])(CCC)	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CC[6])(CCC)	116.0725	0.200	2	116.0725	0.040	2	116.2674	0.075	5	116.2674	0.075	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	2:3:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-2:C-3:	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CP[5])(CCC)	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CP[5])(CCC)	116.5420	0.000	1	116.5420	0.000	1	116.2674	0.075	5	116.2674	0.075	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(CCH)(CH)	C(CCC)(H)3	C(CCC)(H)	C(CH3)(CCH)(CH)	C(CCC)(H)3	C(CCC)(H)	121.6310	0.000	1	121.6310	0.000	1	121.6310	0.000	1	118.1755	23.881	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:N-1:	C(CH3)(CCH)(CN)	C(CCC)(H)3	C(CCC)(N)	C(CH3)(CCH)(CN)	C(CCC)(H)3	C(CCC)(N)	114.7200	0.000	1	114.7200	0.000	1	114.7200	0.000	1	118.1755	23.881	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(CAu)	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(CAu)	116.0095	0.934	2	116.0095	0.873	2	115.7332	0.345	5	115.7332	0.345	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(CB)	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(CB)	115.7470	0.137	2	115.7470	0.019	2	115.7332	0.345	5	115.7332	0.345	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(CC)	C(CH3)(CHH)(CC)	C(CCC)(H)3	C(CCC)(CC)	115.1530	0.000	1	115.1530	0.000	1	115.7332	0.345	5	115.7332	0.345	5	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CCC)2	C(CH3)(CCH)(CC)	C(CCC)(H)3	C(CCC)2	120.7960	0.000	1	120.7960	0.000	1	123.4278	9.366	4	123.4278	9.366	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CCO)(CC)	C(CCC)(H)3	C(CCC)(CCH)	C(CH3)(CCO)(CC)	C(CCC)(H)3	C(CCC)(CCH)	122.5775	0.978	2	122.5775	0.956	2	123.4278	9.366	4	123.4278	9.366	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(COO)(CC)	C(CCC)(H)3	C(CCC)2	C(CH3)(COO)(CC)	C(CCC)(H)3	C(CCC)2	127.7600	0.000	1	127.7600	0.000	1	123.4278	9.366	4	123.4278	9.366	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:2:1:1:	3:2:	C-4:C-3:C-2:	C-3:O-2:H-1:H-1:	C-3:C-2:	C(CHHO)(CCH)(CC)	C(CCC)(OC)(H)2	C(CCC)(CC)	C(CHHO)(CCH)(CC)	C(CCC)(OC)(H)2	C(CCC)(CC)	116.0092	1.738	5	116.0092	3.021	5	115.5671	3.108	11	115.5671	3.108	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:2:1:1:	3:2:	C-4:C-3:C-2:	C-3:O-2:H-1:H-1:	C-3:C-2:	C(CHHO)(CCH)(CC)	C(CCC)(OH)(H)2	C(CCC)(CC)	C(CHHO)(CCH)(CC)	C(CCC)(OH)(H)2	C(CCC)(CC)	115.1987	1.855	6	115.1987	3.441	6	115.5671	3.108	11	115.5671	3.108	11	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-1:	C(CC[6a]HH)(CC[5a]O)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(N)	C(CC[6a]HH)(CC[5a]O)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(N)	115.6820	0.202	2	115.6820	0.041	2	115.7366	2.073	5	116.0523	1.466	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-1:	C(CC[6a]HH)(CC[6a]H)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(N)	C(CC[6a]HH)(CC[6a]H)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(N)	113.9760	0.000	1	113.9760	0.000	1	115.7366	2.073	5	116.0523	1.466	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-1:	C(CC[6a]HH)(CC[6a]N)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(N)	C(CC[6a]HH)(CC[6a]N)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(N)	116.6715	1.843	2	116.6715	3.398	2	115.7366	2.073	5	116.0523	1.466	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:C-2:	N[5]-3:C-3:H-1:H-1:	C-3:N-1:	C(CN[5]HH)(CHH)(CN)	C(N[5]C[5,6a]C[5])(CCC)(H)2	C(CCC)(N)	C(CN[5]HH)(CHH)(CN)	C(N[5]C[5,6a]C[5])(CCC)(H)2	C(CCC)(N)	116.8940	0.212	2	116.8940	0.045	2	116.8940	0.045	2	116.0523	1.466	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:C-2:	N[6]-3:C-3:H-1:H-1:	C-3:N-1:	C(CN[6]HH)(CHH)(CN)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(N)	C(CN[6]HH)(CHH)(CN)	C(N[6]C[6]2)(CCC)(H)2	C(CCC)(N)	115.9470	0.000	1	115.9470	0.000	1	115.9470	0.000	1	116.0523	1.466	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:2:	C-4:C-3:C-2:	C-3:C-3:H-1:H-1:	C-3:C-2:	C(CCHH)(CSiC)(CC)	C(CCC)(CCH)(H)2	C(CCC)(CC)	C(CCHH)(CSiC)(CC)	C(CCC)(CCH)(H)2	C(CCC)(CC)	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]HH)(CNO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(CHH)	C(CC[6a]HH)(CNO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CCC)(CHH)	120.1420	0.000	1	120.1420	0.000	1	121.8015	5.508	2	121.8015	5.508	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:C-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]HH)(COO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[5]H)(CCC)	C(CC[6a]HH)(COO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C(CC[5]H)(CCC)	123.4610	0.000	1	123.4610	0.000	1	121.8015	5.508	2	121.8015	5.508	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:2:1:	3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:O-2:H-1:	C-3:N-1:	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(N)	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(N)	115.2823	0.964	6	115.2823	0.929	6	115.2823	0.929	6	115.2823	0.929	6	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:2:1:	3:3:	C-4:C-3:C-2:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:	C(CC[6a]HO)(CCO)(CC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]2)(CCC)	C(CC[6a]HO)(CCO)(CC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CC[6a]2)(CCC)	121.1120	0.000	1	121.1120	0.000	1	121.1120	0.000	1	121.1120	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:3:1:	3:1:	C-4:C-3:C-2:	C[6a]-3:C-3:N-3:H-1:	C-3:N-1:	C(CC[6a]HN)(CC[6a]2)(CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(N)	C(CC[6a]HN)(CC[6a]2)(CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CCC)(N)	113.3890	0.000	1	113.3890	0.000	1	113.3890	0.000	1	114.8027	1.603	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:3:1:	3:1:	C-4:C-3:C-2:	C[6a]-3:N-3:C-3:H-1:	C-3:N-1:	C(CC[6a]HN)(CHH)(CN)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CCC)(N)	C(CC[6a]HN)(CHH)(CN)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CCC)(N)	115.5095	0.457	2	115.5095	0.209	2	115.5095	0.209	2	114.8027	1.603	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:3:2:	3:3:	C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:C-2:	C-3:C-3:	C(CC[6a]2C)(CC[6a]O)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CC[6a]2)(CCC)	C(CC[6a]2C)(CC[6a]O)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CC[6a]2)(CCC)	121.7650	0.000	1	121.7650	0.000	1	121.7650	0.000	1	121.8020	0.003	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:3:3:2:	3:3:	C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:C-3:	C(CC[6a]2O)(CCH)(CC)	C(C[6a]C[6a]2)2(CCC)(OH)	C(CC[6a]2)(CCC)	C(CC[6a]2O)(CCH)(CC)	C(C[6a]C[6a]2)2(CCC)(OH)	C(CC[6a]2)(CCC)	121.8390	0.000	1	121.8390	0.000	1	121.8390	0.000	1	121.8020	0.003	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	3:4:3:1:	3:1:	C-4:C-3:C-2:	C[6a]-3:P-4:C-3:H-1:	C-3:N-1:	C(CC[6a]HP)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CCC)(N)	C(CC[6a]HP)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C(CCC)(N)	119.5650	0.748	2	119.5650	0.560	2	119.5650	0.560	2	119.5650	0.560	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	2:3:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-2:C-3:	C(CCHH)(CCC)(CC)	C(CCHH)(CCC)(H)2	C(CC[6a])(CCC)	C(CCHH)(CCC)(CC)	C(CCHH)(CCC)(H)2	C(CC[6a])(CCC)	116.9220	0.000	1	116.9220	0.000	1	117.6320	5.636	3	117.6320	5.636	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	2:3:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-2:C-3:	C(CCHH)(CFF)(CC)	C(CCCN)(CCC)(H)2	C(CC[6a])(CCC)	C(CCHH)(CFF)(CC)	C(CCCN)(CCC)(H)2	C(CC[6a])(CCC)	120.2800	0.000	1	120.2800	0.000	1	117.6320	5.636	3	117.6320	5.636	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	2:3:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-2:C-3:	C(CCHH)(CHH)(CC)	C(CCHH)(CCC)(H)2	C(CC[6])(CCC)	C(CCHH)(CHH)(CC)	C(CCHH)(CCC)(H)2	C(CC[6])(CCC)	115.6940	0.000	1	115.6940	0.000	1	117.6320	5.636	3	117.6320	5.636	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-1:	C(CCHH)(CCH)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(N)	C(CCHH)(CCH)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(N)	116.9130	0.000	1	116.9130	0.000	1	116.1783	2.186	11	116.2102	1.639	15	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-1:	C(CCHH)(CCS)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(N)	C(CCHH)(CCS)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(N)	114.7245	1.879	2	114.7245	3.530	2	116.1783	2.186	11	116.2102	1.639	15	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-1:	C(CCHH)(CHH)(CN)	C(CCCH)(CCC)(H)2	C(CCC)(N)	C(CCHH)(CHH)(CN)	C(CCCH)(CCC)(H)2	C(CCC)(N)	115.6718	1.371	4	115.6718	1.881	4	116.1783	2.186	11	116.2102	1.639	15	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-1:	C(CCHH)(CHH)(CN)	C(CN[5]HH)(CCC)(H)2	C(CCC)(N)	C(CCHH)(CHH)(CN)	C(CN[5]HH)(CCC)(H)2	C(CCC)(N)	117.0655	0.316	2	117.0655	0.100	2	116.1783	2.186	11	116.2102	1.639	15	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-1:	C(CCHH)(CNO)(CN)	C(CCHO)(CCC)(H)2	C(CCC)(N)	C(CCHH)(CNO)(CN)	C(CCHO)(CCC)(H)2	C(CCC)(N)	118.4590	0.000	1	118.4590	0.000	1	116.1783	2.186	11	116.2102	1.639	15	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:N-1:	C(CCHH)(CNS)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(N)	C(CCHH)(CNS)(CN)	C(CCHH)(CCC)(H)2	C(CCC)(N)	116.3220	0.000	1	116.3220	0.000	1	116.1783	2.186	11	116.2102	1.639	15	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:C-2:	C[5]-4:C-3:H-1:H-1:	C-3:N-1:	C(CC[5]HH)(CC[6a]H)(CN)	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(CCC)(N)	C(CC[5]HH)(CC[6a]H)(CN)	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C(CCC)(N)	116.2980	0.587	4	116.2980	0.345	4	116.2980	0.345	4	116.2102	1.639	15	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:C-2:	C(CCHH)(CBr2)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(CC)	C(CCHH)(CBr2)(CC)	C(CCHH)(CCC)(H)2	C(CCC)(CC)	116.1325	3.171	2	116.1325	10.058	2	116.1325	10.058	2	116.1325	10.058	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CCH)(CC)	C(CH3)(CCC)(H)2	C(CCrC)(CCC)	C(CCHH)(CCH)(CC)	C(CH3)(CCC)(H)2	C(CCrC)(CCC)	123.0160	0.000	1	123.0160	0.000	1	123.0913	0.099	3	123.0913	0.099	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(COO)(CC)	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCC)	C(CCHH)(COO)(CC)	C(CCHH)(CCC)(H)2	C(CC[6]H)(CCC)	122.8220	0.000	1	122.8220	0.000	1	123.0913	0.099	3	123.0913	0.099	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(COO)(CC)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCC)	C(CCHH)(COO)(CC)	C(CCHH)(CCC)(H)2	C(CC[6a]H)(CCC)	123.4360	0.000	1	123.4360	0.000	1	123.0913	0.099	3	123.0913	0.099	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:2:1:	3:1:	C-4:C-3:C-2:	C[4]-4:C-3:O-2:H-1:	C-3:N-1:	C(CC[4]HO)(CHH)(CN)	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	C(CCC)(N)	C(CC[4]HO)(CHH)(CN)	C(C[4]C[4]N[4]H)(CCC)(OH)(H)	C(CCC)(N)	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:3:1:	3:1:	C-4:C-3:C-2:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:N-1:	C(CC[6a]C[5]H)(CHH)(CN)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(N)	C(CC[6a]C[5]H)(CHH)(CN)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C(CCC)(N)	117.9690	0.000	1	117.9690	0.000	1	117.9690	0.000	1	117.9690	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:3:3:3:	3:2:	C-4:C-3:C-2:	Si-4:Ga-3:Ga-3:C-3:	C-3:C-2:	C(CGa2Si)(CCC)(CC)	C(SiC3)(GaII)2(CCC)	C(CCC)(CSi)	C(CGa2Si)(CCC)(CC)	C(SiC3)(GaII)2(CCC)	C(CCC)(CSi)	118.5250	0.000	2	118.5250	0.000	2	118.5250	0.000	2	118.5250	0.000	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:4:3:1:	3:3:	C-4:C-3:C-2:	C-4:C-4:C-3:H-1:	C-3:C-3:	C(CCCH)(CCC)(CC)	C(CH3)2(CCC)(H)	C(CCC)2	C(CCCH)(CCC)(CC)	C(CH3)2(CCC)(H)	C(CCC)2	120.7120	0.000	1	120.7120	0.000	1	120.7120	0.000	1	120.7120	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:3:2:	4:4:3:3:	3:2:	C-4:C-3:C-2:	Ga-4:Si-4:Ga-3:C-3:	C-3:C-2:	C(CGa2Si)(CCC)(CC)	C(GaIIO)(SiC3)(GaII)(CCC)	C(CCC)(CSi)	C(CGa2Si)(CCC)(CC)	C(GaIIO)(SiC3)(GaII)(CCC)	C(CCC)(CSi)	118.0390	0.000	2	118.0390	0.000	2	118.0390	0.000	2	118.0390	0.000	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	2:3:1:1:	3:2:	C-4:C-4:C-2:	O-2:C-3:H-1:H-1:	C-3:C-2:	C(CC[6a]HO)(CHHO)(CC)	C(OC[6a])(CCC)(H)2	C(CCC)(CC)	C(CC[6a]HO)(CHHO)(CC)	C(OC[6a])(CCC)(H)2	C(CCC)(CC)	119.2570	0.000	1	119.2570	0.000	1	119.2570	0.000	1	119.2570	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:1:	N-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(NRu2C)(CH3)(CH)	C(CCN)(H)3	C(CCN)(H)	C(NRu2C)(CH3)(CH)	C(CCN)(H)3	C(CCN)(H)	110.6560	0.000	1	110.6560	0.000	1	110.6560	0.000	1	110.6560	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:2:	B-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(BC[6a]3)(CH3)(CC)	C(CBC)(H)3	C(CBC)(CC)	C(BC[6a]3)(CH3)(CC)	C(CBC)(H)3	C(CBC)(CC)	118.8390	0.000	1	118.8390	0.000	1	118.8390	0.000	1	120.6585	2.975	6	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CRu)	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CRu)	121.4720	0.549	2	121.4720	0.301	2	121.4720	0.301	2	120.6585	2.975	6	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CH3)2(CN)	C(CCC)(H)3	C(CCC)(NPd)	C(CH3)2(CN)	C(CCC)(H)3	C(CCC)(NPd)	121.8840	1.355	2	121.8840	1.836	2	121.8840	1.836	2	120.6585	2.975	6	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:2:	C-4:P-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(PC3)(CC)	C(CCP)(H)3	C(CCP)(CC)	C(CH3)(PC3)(CC)	C(CCP)(H)3	C(CCP)(CC)	118.4000	0.000	1	118.4000	0.000	1	118.4000	0.000	1	120.6585	2.975	6	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CCHO)(CH3)(CC)	C(CCC)(H)3	C(CCC)2	C(CCHO)(CH3)(CC)	C(CCC)(H)3	C(CCC)2	121.9210	0.000	1	121.9210	0.000	1	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CB[6a]C)(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CB[6a]C)(CCC)	121.9670	1.044	2	121.9670	1.089	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CB[6a]C[6a])(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CB[6a]C[6a])(CCC)	121.1975	0.470	2	121.1975	0.221	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CCH)	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CCH)	122.0800	0.208	2	122.0800	0.043	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CHO)	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CHO)	120.6480	0.216	2	120.6480	0.047	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CNO)	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CNO)	120.5810	1.098	4	120.5810	1.205	4	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CPP)	C(CH3)2(CC)	C(CCC)(H)3	C(CCC)(CPP)	120.7395	2.230	2	120.7395	4.971	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6]C)(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6]C)(CCC)	121.8790	0.174	2	121.8790	0.030	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6a]2)(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6a]2)(CCC)	122.0770	0.750	2	122.0770	0.562	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6a]C)(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6a]C)(CCC)	121.5642	0.535	6	121.5642	0.287	6	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6a]C[5])(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CC[6a]C[5])(CCC)	121.2650	1.088	2	121.2650	1.183	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CP[6]H)(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CP[6]H)(CCC)	121.7275	0.285	2	121.7275	0.081	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)2(CC)	C(CCC)(H)3	C(CSiC)(CCC)	C(CH3)2(CC)	C(CCC)(H)3	C(CSiC)(CCC)	121.7145	0.310	2	121.7145	0.096	2	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CHHN)(CH3)(CC)	C(CCC)(H)3	C(CCC)(CCH)	C(CHHN)(CH3)(CC)	C(CCC)(H)3	C(CCC)(CCH)	122.4090	0.000	1	122.4090	0.000	1	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CHHS)(CH3)(CC)	C(CCC)(H)3	C(CC[6a]I)(CCC)	C(CHHS)(CH3)(CC)	C(CCC)(H)3	C(CC[6a]I)(CCC)	120.1000	0.000	1	120.1000	0.000	1	121.4160	0.771	33	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C[5,5,6]-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	C(CC[5,5,6]C)(H)3	C(CC[5,5,6]C)(CHH)	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	C(CC[5,5,6]C)(H)3	C(CC[5,5,6]C)(CHH)	122.8160	0.000	1	122.8160	0.000	1	122.8160	0.000	1	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C[5]-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	C(CC[5]C)(H)3	C(CC[5]C)(CCH)	123.3520	0.000	1	123.3520	0.000	1	123.3520	0.000	1	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	3:3:	C[6]-4:C-4:C-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[6]C[6]2H)(CH3)(CC)	C(CC[6]C)(H)3	C(CC[6a]C)(CC[6]C)	C(C[6]C[6]2H)(CH3)(CC)	C(CC[6]C)(H)3	C(CC[6a]C)(CC[6]C)	118.8470	0.000	1	118.8470	0.000	1	118.8470	0.000	1	121.4373	1.056	36	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:1:1:1:	4:3:	P-4:C-4:C-2:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(PC[6a]2Ru)(CH3)(CP)	C(CCP)(H)3	C(PC[6a]2Ru)(CCP)	C(PC[6a]2Ru)(CH3)(CP)	C(CCP)(H)3	C(PC[6a]2Ru)(CCP)	122.4280	0.000	1	122.4280	0.000	1	122.4280	0.000	1	122.4280	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:1:1:	3:2:	C-4:Si-4:C-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-2:	C(CC[6a]HH)(SiC3)(CN)	C(C[6a]C[6a]2)(CSiC)(H)2	C(CSiC)(NC)	C(CC[6a]HH)(SiC3)(CN)	C(C[6a]C[6a]2)(CSiC)(H)2	C(CSiC)(NC)	120.0150	0.000	1	120.0150	0.000	1	120.0150	0.000	1	120.0150	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:C-2:	C-3:N-3:H-1:H-1:	C-3:C-3:	C(CHHN)(CH3)(CC)	C(CCC)(NSS)(H)2	C(CCC)(CCH)	C(CHHN)(CH3)(CC)	C(CCC)(NSS)(H)2	C(CCC)(CCH)	118.9430	0.000	1	118.9430	0.000	1	118.9430	0.000	1	119.7620	1.345	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:1:1:	3:3:	C-4:Si-4:C-2:	C-3:N-3:H-1:H-1:	C-3:C-3:	C(CHHN)(SiC3)(CC)	C(CSiC)(NCS)(H)2	C(CSiC)(CFF)	C(CHHN)(SiC3)(CC)	C(CSiC)(NCS)(H)2	C(CSiC)(CFF)	120.1715	1.298	2	120.1715	1.684	2	120.1715	1.684	2	119.7620	1.345	3	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:2:1:	3:2:	C-4:C-4:C-2:	C[6a]-3:C-3:O-2:H-1:	C-3:C-2:	C(CC[6a]HO)(CHHO)(CC)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(CC)	C(CC[6a]HO)(CHHO)(CC)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C(CCC)(CC)	123.6400	0.000	1	123.6400	0.000	1	123.6400	0.000	1	118.7362	6.501	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:2:1:	3:2:	C-4:Si-4:C-2:	C[6a]-3:C-3:O-2:H-1:	C-3:C-2:	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C(CSiC)(CC)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C(CSiC)(CC)	118.9270	1.015	5	118.9270	1.031	5	118.0357	3.004	7	118.7362	6.501	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:2:1:	3:2:	C-4:Si-4:C-2:	C[6a]-3:C-3:O-2:H-1:	C-3:C-2:	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	C(CSiC)(CC)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	C(CSiC)(CC)	115.8075	0.030	2	115.8075	0.001	2	118.0357	3.004	7	118.7362	6.501	8	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:3:2:	3:3:	C-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-3:C-2:	C-3:C-3:	C(CC[6a]2C)(CCHH)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CCC)(CHH)	C(CC[6a]2C)(CCHH)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CCC)(CHH)	121.2610	0.000	1	121.2610	0.000	1	121.2610	0.000	1	121.4710	0.088	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:3:2:	3:3:	C[6]-4:C-4:C-2:	C-3:C-3:C-3:O-2:	C-3:C-3:	C(C[6]C[6]2H)(CCCO)(CC)	C(CC[6]C)(CCH)(COO)(OH)	C(CC[6]C)(CCC)	C(C[6]C[6]2H)(CCCO)(CC)	C(CC[6]C)(CCH)(COO)(OH)	C(CC[6]C)(CCC)	121.6810	0.000	1	121.6810	0.000	1	121.6810	0.000	1	121.4710	0.088	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:3:4:2:	3:3:	C-4:Si-4:C-2:	C[6a]-3:C-3:C-4:N-2:	C-3:C-3:	C(CC[6a]CN)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CSiC)(CHH)	C(CC[6a]CN)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C(CSiC)(CHH)	120.4720	0.000	1	120.4720	0.000	1	120.4720	0.000	1	120.4720	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	3:4:4:4:	3:3:	Si-4:C-4:C-2:	C-3:C-4:C-4:C-4:	Si-3:C-3:	C(SiC3)(CC3)(CSi)	C(CSiC)(CH3)3	C(SiC[6a]C)(CSiC)	C(SiC3)(CC3)(CSi)	C(CSiC)(CH3)3	C(SiC[6a]C)(CSiC)	122.4930	0.000	1	122.4930	0.000	1	122.4930	0.000	1	122.4930	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:1:	P-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(POsCC)(CCHH)(CH)	C(COsCC)(CCP)(H)2	C(CCP)(H)	C(POsCC)(CCHH)(CH)	C(COsCC)(CCP)(H)2	C(CCP)(H)	123.5810	0.000	1	123.5810	0.000	1	123.5810	0.000	1	123.5810	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:2:	B-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-3:C-2:	C(BC[6a]3)(CCHH)(CC)	C(CCHH)(CBC)(H)2	C(CBC)(CC)	C(BC[6a]3)(CCHH)(CC)	C(CCHH)(CBC)(H)2	C(CBC)(CC)	115.0900	1.089	2	115.0900	1.186	2	115.0900	1.186	2	116.1040	2.318	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:2:	C-4:P-4:C-2:	C-4:C-3:H-1:H-1:	C-3:C-2:	C(CCHH)(PC3)(CC)	C(CCHH)(CCP)(H)2	C(CCP)(CC)	C(CCHH)(PC3)(CC)	C(CCHH)(CCP)(H)2	C(CCP)(CC)	117.1180	1.287	2	117.1180	1.656	2	117.1180	1.656	2	116.1040	2.318	4	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)2(CC)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)	C(CCHH)2(CC)	C(CCHH)(CCC)(H)2	C(CCC)(CCH)	121.3330	0.000	1	121.3330	0.000	1	122.1690	0.846	5	121.8723	1.293	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)2(CC)	C(CH3)(CCC)(H)2	C(CCC)(CCH)	C(CCHH)2(CC)	C(CH3)(CCC)(H)2	C(CCC)(CCH)	122.0190	0.000	1	122.0190	0.000	1	122.1690	0.846	5	121.8723	1.293	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)2(CC)	C(CH3)(CCC)(H)2	C(CCC)(CCW)	C(CCHH)2(CC)	C(CH3)(CCC)(H)2	C(CCC)(CCW)	123.0685	0.619	2	123.0685	0.383	2	122.1690	0.846	5	121.8723	1.293	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]2C)(CCHH)(CC)	C(CH3)(CCC)(H)2	C(CCC)(CHH)	C(CC[6a]2C)(CCHH)(CC)	C(CH3)(CCC)(H)2	C(CCC)(CHH)	121.3560	0.000	1	121.3560	0.000	1	122.1690	0.846	5	121.8723	1.293	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:C-2:	S-4:C-3:H-1:H-1:	C-3:C-3:	C(CHHS)(CH3)(CC)	C(SC[6a]OO)(CCC)(H)2	C(CC[6a]I)(CCC)	C(CHHS)(CH3)(CC)	C(SC[6a]OO)(CCC)(H)2	C(CC[6a]I)(CCC)	119.9400	0.000	1	119.9400	0.000	1	119.9400	0.000	1	121.8723	1.293	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:1:1:	3:3:	C-4:P-4:C-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(PC3)(CC)	C(CH3)(CCP)(H)2	C(CCO)(CCP)	C(CCHH)(PC3)(CC)	C(CH3)(CCP)(H)2	C(CCO)(CCP)	122.3210	0.000	1	122.3210	0.000	1	122.3210	0.000	1	121.8723	1.293	7	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:3:2:1:	3:3:	C-4:C-4:C-2:	C-4:C-3:O-2:H-1:	C-3:C-3:	C(CCHO)(CH3)(CC)	C(CHHO)(CCC)(OH)(H)	C(CCC)2	C(CCHO)(CH3)(CC)	C(CHHO)(CCC)(OH)(H)	C(CCC)2	122.6110	0.000	1	122.6110	0.000	1	122.6110	0.000	1	122.6110	0.000	1	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:4:4:3:	3:2:	C-4:C-4:C-2:	C-4:C-4:C-4:C-3:	C-3:C-2:	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CCC)(CC)	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CCC)(CC)	117.4405	0.176	2	117.4405	0.031	2	117.4405	0.031	2	117.4405	0.031	2	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:4:4:3:	3:3:	C-4:C-4:C-2:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CZrC)(CCC)	C(CC3)2(CC)	C(CCHH)(CH3)2(CCC)	C(CZrC)(CCC)	118.3465	0.191	4	118.3465	0.036	4	117.8913	0.470	12	117.8913	0.470	12	119.0567	11.649	303	119.0567	11.649	303
930	490	983	0:SP2_SP1_SP3	C	C	C	4:4:2:	4:4:4:3:	3:3:	C-4:C-4:C-2:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)2(CC)	C(CH3)3(CCC)	C(CZrC)(CCC)	C(CC3)2(CC)	C(CH3)3(CCC)	C(CZrC)(CCC)	117.6637	0.739	8	117.6637	0.545	8	117.8913	0.470	12	117.8913	0.470	12	119.0567	11.649	303	119.0567	11.649	303
930	490	992	0:SP2_SP3_SP3	C	C	P	3:4:4:	3:1:1:1:	4:4:4:3:	C-3:C-4:P-4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CFeC)(CH3)(PC3)	C(CCP)(H)3	P(CCHH)3(CCC)	C(CFeC)(CH3)(PC3)	C(CCP)(H)3	P(CCHH)3(CCC)	108.8050	0.000	1	108.8050	0.000	1	108.8050	0.000	1	108.8050	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	3:4:4:	3:3:1:1:	3:3:3:1:	C-3:P-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:O-1:	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	C(CCP)(NCC)(H)2	P(C[6a]C[6a]2)2(CCC)(O)	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	C(CCP)(NCC)(H)2	P(C[6a]C[6a]2)2(CCC)(O)	115.1110	0.000	1	115.1110	0.000	1	115.1110	0.000	1	115.1110	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:3:4:	3:1:1:1:	3:3:3:3:	P-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C(PC[6a]2C)(CZrC)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)2(CZrC)(CCC)	C(PC[6a]2C)(CZrC)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)2(CZrC)(CCC)	122.5290	0.000	1	122.5290	0.000	1	122.5290	0.000	1	121.6300	1.616	2	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:3:4:	3:1:1:1:	3:3:3:3:	P-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CC[6]O)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CC[6]O)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)3(CCC)	120.7310	0.000	1	120.7310	0.000	1	120.7310	0.000	1	121.6300	1.616	2	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:3:4:	3:1:1:1:	3:4:4:3:	P-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:B-4:C-4:C-3:	C(PC[6a]BC)(CC[6a]2)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)(BH3)(CH3)(CCC)	C(PC[6a]BC)(CC[6a]2)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)(BH3)(CH3)(CCC)	110.0700	0.000	1	110.0700	0.000	1	110.0700	0.000	1	110.0700	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:3:4:	3:2:1:1:	3:3:3:1:	P-4:C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:O-1:	C(PC[6a]2O)(CC[6a]H)(CHHO)	C(CCP)(OH)(H)2	P(C[6a]C[6a]2)2(CCC)(O)	C(PC[6a]2O)(CC[6a]H)(CHHO)	C(CCP)(OH)(H)2	P(C[6a]C[6a]2)2(CCC)(O)	114.4190	0.000	1	114.4190	0.000	1	114.4190	0.000	1	114.4190	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:3:4:	4:3:1:1:	3:3:3:3:	P-4:C-3:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:C-3:	C(PC[6a]2N)(CC[6a]Al)(CCHH)	C(CH3)(CCP)(H)2	P(C[6a]C[6a]2)2(NC[6a]Al)(CCC)	C(PC[6a]2N)(CC[6a]Al)(CCHH)	C(CH3)(CCP)(H)2	P(C[6a]C[6a]2)2(NC[6a]Al)(CCC)	116.5390	0.000	1	116.5390	0.000	1	116.5390	0.000	1	116.5390	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:3:4:	4:4:4:3:	4:3:1:1:	P-4:C-3:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:H-1:O-1:	C(PC[6]HO)(CC[6a]H)(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(CCC)(H)(O)	C(PC[6]HO)(CC[6a]H)(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(CCC)(H)(O)	116.8740	0.000	1	116.8740	0.000	1	116.8740	0.000	1	116.8740	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:3:4:	4:4:4:3:	4:3:3:1:	P-4:C-3:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:P-3:C-3:O-1:	C(PC[6]OP)(CC[6a]H)(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(PC[6]C)(CCC)(O)	C(PC[6]OP)(CC[6a]H)(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(PC[6]C)(CCC)(O)	116.5067	0.622	3	116.5067	0.386	3	116.5067	0.386	3	116.5067	0.386	3	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:1:	4:3:1:1:	3:3:3:3:	P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHH)(H)	C(CH3)(CHP)(H)2	P(C[6a]C[6a]2)3(CCH)	C(PC[6a]3)(CCHH)(H)	C(CH3)(CHP)(H)2	P(C[6a]C[6a]2)3(CCH)	123.4350	0.000	1	123.4350	0.000	1	123.4350	0.000	1	123.4350	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:2:	3:1:1:1:	4:4:4:3:	C-4:P-4:C-2:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CH3)(PC3)(CC)	C(CCP)(H)3	P(CC3)3(CCC)	C(CH3)(PC3)(CC)	C(CCP)(H)3	P(CC3)3(CCC)	125.3860	0.000	1	125.3860	0.000	1	125.3860	0.000	1	125.3860	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:2:	3:3:3:2:	3:2:2:1:	C-4:P-4:N-2:	C[6a]-3:C-3:C-3:O-2:	C-3:O-2:O-2:O-1:	C(CC[6a]CO)(PO3)(NN)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	P(CCN)(OC)2(O)	C(CC[6a]CO)(PO3)(NN)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	P(CCN)(OC)2(O)	121.8560	0.000	1	121.8560	0.000	1	121.8560	0.000	1	121.8560	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:2:	4:3:1:1:	4:4:4:3:	C-4:P-4:C-2:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(PC3)(CC)	C(CCHH)(CCP)(H)2	P(CC3)3(CCC)	C(CCHH)(PC3)(CC)	C(CCHH)(CCP)(H)2	P(CC3)3(CCC)	121.8700	1.178	2	121.8700	1.388	2	121.8543	0.695	3	121.8543	0.695	3	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:2:	4:3:1:1:	4:4:4:3:	C-4:P-4:C-2:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(PC3)(CC)	C(CH3)(CCP)(H)2	P(CCHH)(CC3)2(CCC)	C(CCHH)(PC3)(CC)	C(CH3)(CCP)(H)2	P(CCHH)(CC3)2(CCC)	121.8230	0.000	1	121.8230	0.000	1	121.8543	0.695	3	121.8543	0.695	3	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	3:3:1:1:	3:3:3:3:	P-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHH)(COO)	C(CCP)(COO)(H)2	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CCHH)(COO)	C(CCP)(COO)(H)2	P(C[6a]C[6a]2)3(CCC)	122.6510	0.000	1	122.6510	0.000	1	122.6510	0.000	1	122.6510	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	3:3:2:1:	3:3:3:3:	P-4:C-4:C-3:	C-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHO)(CIrH)	C(CIrC)(CCP)(OH)(H)	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CCHO)(CIrH)	C(CIrC)(CCP)(OH)(H)	P(C[6a]C[6a]2)3(CCC)	120.6400	0.000	1	120.6400	0.000	1	120.6400	0.000	1	120.6400	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	3:3:3:1:	3:2:2:1:	C-4:P-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C-3:O-2:O-2:O-1:	C(CC[6a]HN)(PO3)(CHH)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	P(CCC)(OC)2(O)	C(CC[6a]HN)(PO3)(CHH)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	P(CCC)(OC)2(O)	119.2500	0.000	1	119.2500	0.000	1	119.2500	0.000	1	119.2500	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	3:3:3:1:	3:3:3:3:	C-4:P-4:C-3:	C[6a]-3:O-3:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(CC[6a]HO)(PC[6a]3)(COsH)	C(C[6a]C[6a]2)(OOsH)(CCP)(H)	P(C[6a]C[6a]2)3(CCC)	C(CC[6a]HO)(PC[6a]3)(COsH)	C(C[6a]C[6a]2)(OOsH)(CCP)(H)	P(C[6a]C[6a]2)3(CCC)	120.4390	0.000	1	120.4390	0.000	1	120.4390	0.000	1	120.4390	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	3:4:3:1:	3:3:3:1:	C-4:P-4:C-3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:O-1:	C(CC[6a]HP)(PC[6a]2O)(CHH)	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	P(C[6a]C[6a]2)2(CCC)(O)	C(CC[6a]HP)(PC[6a]2O)(CHH)	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	P(C[6a]C[6a]2)2(CCC)(O)	112.8710	0.000	1	112.8710	0.000	1	112.8710	0.000	1	112.8710	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:2:2:1:	C-4:P-4:C-3:	C-4:C-3:H-1:H-1:	C-3:O-2:O-2:O-1:	C(CCHH)(PO3)(CHH)	C(CCHN)(CCP)(H)2	P(CCC)(OC)2(O)	C(CCHH)(PO3)(CHH)	C(CCHN)(CCP)(H)2	P(CCC)(OC)2(O)	118.4890	0.000	1	118.4890	0.000	1	118.4890	0.000	1	118.4890	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:3:3:1:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:O-1:	C(PC[6a]2O)(CCHH)(CCI)	C(CCHH)(CCP)(H)2	P(C[6a]C[6a]2)2(CCC)(O)	C(PC[6a]2O)(CCHH)(CCI)	C(CCHH)(CCP)(H)2	P(C[6a]C[6a]2)2(CCC)(O)	117.6500	0.000	1	117.6500	0.000	1	117.6500	0.000	1	116.1485	4.509	2	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:3:3:1:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:S-1:	C(PC[6a]2S)(CCHH)(CCH)	C(CHHP)(CCP)(H)2	P(C[6a]C[6a]2)2(CCC)(S)	C(PC[6a]2S)(CCHH)(CCH)	C(CHHP)(CCP)(H)2	P(C[6a]C[6a]2)2(CCC)(S)	114.6470	0.000	1	114.6470	0.000	1	114.6470	0.000	1	116.1485	4.509	2	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:3:3:3:	C-4:P-4:C-3:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(CC[5]HH)(PC[6a]3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	C(CC[5]HH)(PC[6a]3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	119.8490	0.000	1	119.8490	0.000	1	119.8490	0.000	1	117.9096	13.081	5	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:3:3:3:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHH)(CAlH)	C(CCHH)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CCHH)(CAlH)	C(CCHH)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	116.7920	0.000	1	116.7920	0.000	1	117.8117	22.912	3	117.9096	13.081	5	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:3:3:3:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHH)(CBH)	C(CCHH)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CCHH)(CBH)	C(CCHH)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	113.6170	0.000	1	113.6170	0.000	1	117.8117	22.912	3	117.9096	13.081	5	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:3:3:3:	P-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHH)(CBH)	C(CC[6a]HH)(CCP)(H)2	P(C[6a]C[4,6a]C[6a])(C[6a]C[6a]2)2(CCC)	C(PC[6a]3)(CCHH)(CBH)	C(CC[6a]HH)(CCP)(H)2	P(C[6a]C[4,6a]C[6a])(C[6a]C[6a]2)2(CCC)	123.0260	0.000	1	123.0260	0.000	1	117.8117	22.912	3	117.9096	13.081	5	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	3:3:3:3:	P-4:C-4:C-3:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CHHS)(CCC)	C(SC[6a]OO)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CHHS)(CCC)	C(SC[6a]OO)(CCP)(H)2	P(C[6a]C[6a]2)3(CCC)	116.2640	0.000	1	116.2640	0.000	1	116.2640	0.000	1	117.9096	13.081	5	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:P-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[5]HH)(PC3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	P(CC3)3(CCC)	C(CC[5]HH)(PC3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	P(CC3)3(CCC)	119.1750	0.000	1	119.1750	0.000	1	119.1750	0.000	1	119.1750	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:2:1:	3:3:3:3:	P-4:C-4:C-3:	C-4:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHO)(COsH)	C(COsCH)(CCP)(OH)(H)	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CCHO)(COsH)	C(COsCH)(CCP)(OH)(H)	P(C[6a]C[6a]2)3(CCC)	119.3340	0.000	1	119.3340	0.000	1	119.3340	0.000	1	119.3340	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:3:	4:3:3:1:	3:3:3:3:	P-4:C-4:C-3:	C-4:O-3:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CCHO)(COsH)	C(CCHH)(OOsH)(CCP)(H)	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CCHO)(COsH)	C(CCHH)(OOsH)(CCP)(H)	P(C[6a]C[6a]2)3(CCC)	119.2500	0.000	1	119.2500	0.000	1	119.2500	0.000	1	119.2500	0.000	1	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:4:	3:1:1:1:	3:3:3:3:	P-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(CH3)2	C(CCP)(H)3	P(C[6a]C[6a]2)3(CCC)	C(PC[6a]3)(CH3)2	C(CCP)(H)3	P(C[6a]C[6a]2)3(CCC)	121.4528	2.709	4	121.4528	7.336	4	121.4528	7.336	4	121.4528	7.336	4	118.2381	16.124	40	118.2381	16.124	40
930	490	992	0:SP2_SP3_SP3	C	C	P	4:4:4:	3:1:1:1:	4:4:4:3:	P-4:P-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C[6]-4:C[6]-4:C-3:	C(PC[6]2Pd)(PC[6]3)(CH3)	C(CPP)(H)3	P(C[6]C[6]2H)3(CCP)	C(PC[6]2Pd)(PC[6]3)(CH3)	C(CPP)(H)3	P(C[6]C[6]2H)3(CCP)	112.9770	1.060	3	112.9770	1.123	3	112.9770	1.123	3	112.9770	1.123	3	118.2381	16.124	40	118.2381	16.124	40
930	490	999	0:SP2_SP3_SP3	C	C	N[5]	4:4:1:	3:4:1:1:	4:3:3:1:	N[5]-4:C-4:H-1:	C-3:N-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C(N[5]C[5]2H)(CHHN)(H)	C(CN[5]H)(NH3)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCH)(H)	C(N[5]C[5]2H)(CHHN)(H)	C(CN[5]H)(NH3)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCH)(H){2|H<1>}	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]O)2(CN[5]O)	N[5](C[5]C[5]O)2(CN[5]O)	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]O)2(CN[5]O){4|H<1>}	N[5](C[5]C[5]O)2(CN[5]O){4|H<1>}	113.7040	0.000	1	113.7040	0.000	1	113.7040	0.000	1	113.7040	0.000	1	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:1:	3:4:3:	3:4:3:	N[5]-3:N[5]-3:S-1:	C[5,5]-3:C[5]-4:C-3:	C[5,5]-3:C[5]-4:C-3:	C(N[5]C[5,5]C[5])2(S)	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S)	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S)	C(N[5]C[5,5]C[5])2(S)	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S){1|C<3>,1|S<2>,2|H<1>}	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S){1|C<3>,1|S<2>,2|H<1>}	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	113.4870	0.000	1	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:1:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-3:	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H)	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H){1|C<3>,1|N<3>,3|C<4>}	113.7590	0.344	2	113.7590	0.118	2	113.6373	0.103	3	112.8450	2.580	4	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:1:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-3:	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H)	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	113.3940	0.000	1	113.3940	0.000	1	113.6373	0.103	3	112.8450	2.580	4	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:1:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){3|H<1>}	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){4|H<1>}	110.4680	0.000	1	110.4680	0.000	1	110.4680	0.000	1	112.8450	2.580	4	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:2:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N-2:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C(N[5]C[5]2)2(NC)	N[5](C[5]C[5]O)2(CN[5]N)	N[5](C[5]C[5]O)2(CN[5]N)	C(N[5]C[5]2)2(NC)	N[5](C[5]C[5]O)2(CN[5]N){4|H<1>}	N[5](C[5]C[5]O)2(CN[5]N){4|H<1>}	112.4160	0.000	1	112.4160	0.000	1	112.4160	0.000	1	112.4160	0.000	1	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:2:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:N-2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C(N[5]C[5]2)2(NC[5])	N[5](C[5]C[5]HH)2(CN[5]N)	N[5](C[5]C[5]HH)2(CN[5]N)	C(N[5]C[5]2)2(NC[5])	N[5](C[5]C[5]HH)2(CN[5]N){4|H<1>}	N[5](C[5]C[5]HH)2(CN[5]N){4|H<1>}	114.5280	0.000	1	114.5280	0.000	1	114.5280	0.000	1	114.5280	0.000	1	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2)	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	110.5660	0.187	3	110.7319	0.052	9	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2)	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2){2|C<4>}	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2){2|C<4>}	110.8148	0.210	6	110.7319	0.052	9	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2)	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	109.2485	0.859	2	109.1374	0.196	5	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2)	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2){2|C<4>}	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2){2|C<4>}	109.0633	0.038	3	109.1374	0.196	5	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]H)(CN[5]2)	N[5](N[5]C[5]Mg)(C[5]C[5]H)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]H)(CN[5]2){2|H<1>}	N[5](N[5]C[5]Mg)(C[5]C[5]H)(CN[5]2){2|H<1>}	107.9555	0.433	2	107.9555	0.188	2	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ru)(C[5]C[5]H)(CN[5]2)	N[5](N[5]C[5]Ru)(C[5]C[5]H)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ru)(C[5]C[5]H)(CN[5]2){2|H<1>}	N[5](N[5]C[5]Ru)(C[5]C[5]H)(CN[5]2){2|H<1>}	106.9713	0.876	3	106.9713	0.768	3	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Sr)(C[5]C[5]C)(CN[5]2)	N[5](N[5]C[5]Sr)(C[5]C[5]C)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Sr)(C[5]C[5]C)(CN[5]2){2|C<4>}	N[5](N[5]C[5]Sr)(C[5]C[5]C)(CN[5]2){2|C<4>}	111.3390	0.544	3	111.3390	0.296	3	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]2)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]2)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	109.1207	0.518	3	109.1207	0.268	3	109.6191	2.189	25	109.6191	2.189	25	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	3:3:3:	4:4:3:	N[5]-3:N[5]-3:N-3:	N[5]-3:C[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C(N[5]C[5]N[5])(N[5]C[5]2)(NNiH)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CN[5]N)	N[5](C[5]C[5]HH)2(CN[5]N)	C(N[5]C[5]N[5])(N[5]C[5]2)(NNiH)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CN[5]N){2|H<1>}	N[5](C[5]C[5]HH)2(CN[5]N){4|H<1>}	118.5080	0.000	1	118.5080	0.000	1	118.5080	0.000	1	118.5080	0.000	1	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:3:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:N[5]-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C(N[5]C[5]2)3	N[5](C[5]C[5]HH)2(CN[5]2)	N[5](C[5]C[5]HH)2(CN[5]2)	C(N[5]C[5]2)3	N[5](C[5]C[5]HH)2(CN[5]2){4|H<1>}	N[5](C[5]C[5]HH)2(CN[5]2){4|H<1>}	119.7240	1.171	2	119.7240	1.371	2	119.7240	1.371	2	119.7240	1.371	2	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP2_SP2	C	N[5]	N[5]	3:3:4:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:P-4:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(N[5]C[5]N[5])2(PC[6a]2N)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]P)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]P)	C(N[5]C[5]N[5])2(PC[6a]2N)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]P){1|C<4>,1|H<1>}	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]P){1|C<4>,1|H<1>}	112.1343	0.327	4	112.1343	0.107	4	112.1343	0.107	4	112.1343	0.107	4	111.3122	9.258	40	111.3122	9.258	40
930	542	542	0:SP2_SP3_SP3	C	N[5]	N[5]	3:3:1:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){4|H<1>}	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){4|H<1>}	111.1210	0.000	1	111.1210	0.000	1	111.1210	0.000	1	111.1210	0.000	1	113.8420	14.808	2	113.8420	14.808	2
930	542	542	0:SP2_SP3_SP3	C	N[5]	N[5]	3:3:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O)	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O){4|H<1>}	116.5630	0.000	1	116.5630	0.000	1	116.5630	0.000	1	116.5630	0.000	1	113.8420	14.808	2	113.8420	14.808	2
930	542	643	0:SP2_SP2_SP2	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]O){1|C<3>,2|H<1>}	117.2520	0.000	1	117.2520	0.000	1	117.2698	0.277	4	116.7112	0.416	9	116.7112	0.416	9	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]O){1|C<3>,2|H<1>}	116.5360	0.000	1	116.5360	0.000	1	117.2698	0.277	4	116.7112	0.416	9	116.7112	0.416	9	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O){8|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]O){1|C<3>,2|H<1>}	117.6455	0.094	2	117.6455	0.009	2	117.2698	0.277	4	116.7112	0.416	9	116.7112	0.416	9	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:S-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S)	C[6a](C[6a]C[6a]H)2(CN[5,5]S)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S){8|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]S){1|C<3>,2|H<1>}	116.2644	0.252	5	116.2644	0.064	5	116.2644	0.064	5	116.7112	0.416	9	116.7112	0.416	9	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5,6]	C[6a]	3:3:1:	4:4:3:	3:2:3:	C[6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5,6]O)	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O){1|C<4>,8|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5,6]O){1|C<3>,2|H<1>}	118.8830	0.000	1	118.8830	0.000	1	118.8830	0.000	1	118.8830	0.000	1	118.8830	0.000	1	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	2:3:3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:S[5]-3:C-3:	N[6a]-2:C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]S[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]O)(CC[6a]O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]S[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]O)(CC[6a]O){1|H<1>,3|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CN[5]O){1|H<1>,2|C<3>}	116.3700	0.288	2	116.3700	0.083	2	116.3700	0.083	2	116.3700	0.083	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.8200	0.942	2	117.8200	0.887	2	117.1303	1.313	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O){1|C<2>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.7500	0.000	1	117.7500	0.000	1	117.1303	1.313	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O){2|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.8200	0.000	1	117.8200	0.000	1	117.1303	1.313	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.1410	0.000	1	115.7860	0.252	2	117.1303	1.313	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	115.4310	0.000	1	115.7860	0.252	2	117.1303	1.313	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.0220	0.000	1	117.9165	1.600	2	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.8110	0.000	1	117.9165	1.600	2	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O){1|P<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.9430	0.000	1	119.9430	0.000	1	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.4090	0.000	1	118.1977	0.318	4	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.8210	0.577	2	118.1977	0.318	4	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.7400	0.000	1	118.1977	0.318	4	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.6060	0.000	1	116.6060	0.000	1	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ir)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ir)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.6110	0.000	1	118.6110	0.000	1	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.9260	0.000	1	117.9260	0.000	1	118.1710	0.948	10	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:N[5,6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(CC[6a]O){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.1970	0.000	1	119.1970	0.000	1	119.1970	0.000	1	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.0250	0.000	1	117.0250	0.000	1	118.9753	1.004	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.2390	0.000	2	119.3654	0.114	5	118.9753	1.004	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.4497	0.449	3	119.3654	0.114	5	118.9753	1.004	6	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	116.0420	0.000	1	116.0420	0.000	1	117.1963	5.611	3	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|H<1>,2|C<3>}	117.7735	3.037	2	117.7735	9.224	2	117.1963	5.611	3	118.0435	1.808	26	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	2:3:3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	N[6a]-2:C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){2|C<3>,3|H<1>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CN[5]O){1|Cl<1>,2|C<3>}	116.3140	0.061	2	116.3140	0.004	2	116.3140	0.004	2	116.3140	0.004	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:2:3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O)	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O){1|C<3>,2|H<1>}	122.2660	0.000	1	122.2660	0.000	1	121.1885	2.322	2	121.1885	2.322	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:2:3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O)	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O){1|C<3>,2|H<1>}	120.1110	0.000	1	120.1110	0.000	1	121.1885	2.322	2	121.1885	2.322	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]O){2|H<1>,3|C<3>}	116.6960	0.000	1	116.6960	0.000	1	116.6960	0.000	1	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.8330	0.000	1	118.8330	0.000	1	118.8330	0.000	1	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	120.2090	0.000	1	118.9281	2.237	7	119.1007	2.128	11	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.5385	2.617	2	118.9281	2.237	7	119.1007	2.128	11	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,2|C<2>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.3028	0.412	4	118.9281	2.237	7	119.1007	2.128	11	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.9830	1.607	3	118.9830	2.584	3	119.1007	2.128	11	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[6a]O){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	120.6620	0.000	1	120.6620	0.000	1	119.1007	2.128	11	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]O){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.1400	0.000	1	117.1400	0.000	1	117.8486	1.585	10	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.8490	1.163	4	117.8490	1.352	4	117.8486	1.585	10	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O){1|H<1>,1|O<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.9910	0.000	1	119.9910	0.000	1	117.8486	1.585	10	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.2763	1.423	3	117.4898	1.533	4	117.8486	1.585	10	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.1300	0.000	1	117.4898	1.533	4	117.8486	1.585	10	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	121.2260	0.000	1	121.2260	0.000	1	121.2260	0.000	1	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	120.7625	2.702	2	120.0567	5.145	3	119.1028	6.841	6	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.6450	0.000	1	120.0567	5.145	3	119.1028	6.841	6	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){3|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	114.6420	0.000	1	114.6420	0.000	1	119.1028	6.841	6	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.9025	0.091	2	119.9025	0.008	2	119.1028	6.841	6	118.6655	3.107	30	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:2:3:	C[6a]-3:N[5]-3:H-1:	In[5]-4:N[5]-2:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]In[5]N[5])(H)	N[5](In[5]O[5]SS)(N[5]C[5])(CC[6a]H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]H)	C(C[6a]C[6a]N[6a])(N[5]In[5]N[5])(H)	N[5](In[5]O[5]SS)(N[5]C[5])(CC[6a]H){1|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]H){1|C<3>,2|H<1>}	118.4490	0.000	1	118.4490	0.000	1	118.4490	0.000	1	117.9960	0.410	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:2:3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6,6]-4:N[5]-2:C-3:	C[6a]-3:N[6a]-2:C-3:	C(N[5]C[5,5,6,6]N[5])(C[6a]C[6a]N[6a])(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O)	C(N[5]C[5,5,6,6]N[5])(C[6a]C[6a]N[6a])(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(N[5]C[5])(CC[6a]O){1|C<4>,1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O){1|C<3>,2|H<1>}	117.5430	0.000	1	117.5430	0.000	1	117.5430	0.000	1	117.9960	0.410	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:O[5]-2:C-3:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C(C[6a]C[6a,6a]2)(N[5]C[5]O[5])(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CN[5]O)	C(C[6a]C[6a,6a]2)(N[5]C[5]O[5])(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O){1|O<2>,3|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CN[5]O){2|H<1>,5|C<3>}	115.8600	0.000	1	115.8600	0.000	1	115.8600	0.000	1	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[5]H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]H){1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[5]H){1|C<3>,2|H<1>}	126.9710	0.000	1	126.9710	0.000	1	127.7620	1.251	2	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CN[5]H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]H){1|C<3>,2|H<1>}	128.5530	0.000	1	128.5530	0.000	1	127.7620	1.251	2	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O){5|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.9220	0.000	1	116.9220	0.000	1	116.9220	0.000	1	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,6])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,6])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	120.4190	0.000	1	120.4190	0.000	1	120.4190	0.000	1	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	122.2660	0.000	1	122.2660	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	122.5290	0.000	1	122.5290	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CN[5]O){1|H<1>,2|C<3>}	122.7490	0.000	1	122.7490	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,2|H<1>}	120.0890	0.000	1	120.0890	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]O){1|C<3>,2|H<1>}	122.0490	0.000	1	122.0490	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O){1|C<3>,1|H<1>}	118.4530	0.000	1	118.4530	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.2130	0.000	1	119.9840	6.212	3	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|O<2>}	122.8340	0.000	1	119.9840	6.212	3	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|N<2>,2|H<1>}	118.9050	0.000	1	119.9840	6.212	3	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O){1|C<3>,1|H<1>}	121.9500	0.000	1	121.9500	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|N<2>,2|H<1>}	119.8450	0.000	1	119.8450	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O){1|N<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.0020	0.000	1	118.0020	0.000	1	120.6570	3.705	12	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|N<3>}	118.9010	0.000	1	118.9010	0.000	1	118.3443	0.342	3	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O)	C[6a](C[6a]C[6a]C)2(CN[5]O)	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O){1|O<2>,3|H<1>}	C[6a](C[6a]C[6a]C)2(CN[5]O){1|C<3>,2|H<1>}	118.0660	0.468	2	118.0660	0.219	2	118.3443	0.342	3	120.5821	10.347	20	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:2:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:O[6a]-2:C-3:	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(CN[5]O)	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(CN[5]O){1|O<1>,2|C<3>}	118.3710	0.000	1	118.3710	0.000	1	118.3710	0.000	1	118.3710	0.000	1	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.7505	0.056	2	119.7505	0.003	2	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.3940	0.000	1	118.3940	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	121.1680	0.000	1	121.1680	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CN[5]O){2|C<3>}	118.0410	0.000	1	118.0410	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[5]O){1|H<1>,1|O<2>,3|C<3>}	118.7470	0.424	2	118.7470	0.180	2	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.3850	0.000	2	118.3850	0.000	2	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	121.1270	0.000	1	118.9373	4.074	3	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.5340	0.000	1	118.9373	4.074	3	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.1510	0.000	1	118.9373	4.074	3	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.4260	0.000	1	118.4260	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O){1|C<3>,1|H<1>}	118.5157	0.071	4	118.5157	0.005	4	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.3450	0.000	1	119.3450	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.6670	0.320	2	118.6670	0.102	2	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O){1|C<3>,1|H<1>}	121.3100	0.000	1	121.3100	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.4730	0.468	2	119.4730	0.219	2	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.7207	0.663	3	118.7207	0.439	3	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]O){1|C<3>,1|H<1>}	118.9030	0.000	1	118.9030	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(CN[5]O){1|C<3>,1|H<1>}	118.5400	0.515	2	118.5400	0.265	2	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O){1|H<1>,2|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.4950	0.000	1	119.4950	0.000	1	118.9748	0.900	30	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6,6]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O){8|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.1690	0.000	1	119.1690	0.000	1	119.1690	0.000	1	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:N[5,6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6,6]C[6]C)(N[5,6]C[5,6]C[6,6])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6,6]C[6]C)(N[5,6]C[5,6]C[6,6])(CC[6a]O){4|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.1580	0.000	2	118.1580	0.000	2	118.1580	0.000	2	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.4050	0.000	1	116.4050	0.000	1	117.2055	1.282	2	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.0060	0.000	1	118.0060	0.000	1	117.2055	1.282	2	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	S[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]S[5])(C[6a]C[6a]2)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]S[5])(C[6a]C[6a]2)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.9095	1.047	2	117.9095	1.097	2	117.9095	1.097	2	118.7827	1.028	37	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	2:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	O[6a]-2:C[6a]-3:C-3:	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CN[5]O){1|O<1>,2|C<3>}	120.1880	0.000	1	120.1880	0.000	1	120.1880	0.000	1	120.1880	0.000	1	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:2:3:	C[6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O)	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O){1|C<3>,2|H<1>}	119.9570	0.000	1	119.9570	0.000	1	119.9570	0.000	1	118.4100	4.786	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:2:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O)	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O){1|C<3>,2|H<1>}	116.8630	0.000	1	116.8630	0.000	1	116.8630	0.000	1	118.4100	4.786	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CN[5]O){1|H<1>,4|C<3>}	116.9920	0.000	1	116.9920	0.000	1	116.9920	0.000	1	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]O){2|H<1>,3|C<3>}	120.5063	0.798	7	120.5063	0.637	7	118.3428	3.073	21	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CN[5]O){2|H<1>,3|C<3>}	117.6370	0.055	2	117.6370	0.003	2	118.3428	3.073	21	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[5]O){2|H<1>,3|C<3>}	117.2661	0.936	10	117.2661	0.877	10	118.3428	3.073	21	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CN[5]O){2|H<1>,3|C<3>}	116.8600	0.000	2	116.8600	0.000	2	118.3428	3.073	21	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|O<2>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|N<3>}	118.1325	1.641	2	118.1325	2.694	2	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.4040	0.000	1	119.4040	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.1050	0.000	1	118.1050	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O){1|C<4>,3|H<1>,3|O<2>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,1|H<1>,1|N<3>}	119.1230	0.047	2	119.1230	0.002	2	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5a]HH)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5a]HH)2(CC[6a]O){1|C<3>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.0300	0.000	1	117.0300	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.6940	0.000	1	118.6940	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]HH)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]HH)2(CC[6a]O){2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.2990	0.000	1	117.2990	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]Cl)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O){2|N<3>,4|H<1>}	C[6a](C[6a]C[6a]Cl)2(CN[5]O){1|C<3>,2|O<2>}	116.5760	0.000	1	116.5760	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O){2|N<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.9660	0.000	1	119.9660	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,2|H<1>}	118.3190	0.000	1	118.3190	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	120.6700	0.000	1	120.6700	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,1|H<1>,1|O<2>}	118.2760	0.000	1	118.1601	1.646	30	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,2|H<1>}	118.0986	0.948	5	118.1601	1.646	30	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,2|H<1>}	118.1681	1.385	24	118.1601	1.646	30	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.9220	0.000	1	118.8736	1.885	23	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.8220	0.000	1	118.8736	1.885	23	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.7460	0.645	2	118.8736	1.885	23	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|Br<1>,1|C<3>,1|H<1>}	117.7740	0.000	1	118.8736	1.885	23	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,1|H<1>,1|N<3>}	117.7280	0.210	3	118.8736	1.885	23	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.3783	1.254	14	118.8736	1.885	23	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|N<3>}	115.6020	0.000	1	118.8736	1.885	23	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]N)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]N)2(CN[5]O){1|C<3>,2|H<1>}	116.7535	0.070	2	116.7535	0.005	2	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	116.8100	0.000	1	116.8100	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.6465	0.117	2	117.6465	0.014	2	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	115.1025	0.302	4	115.1025	0.091	4	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CN[5]O){2|C<3>}	119.1600	0.000	1	119.1600	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	116.4307	0.941	4	116.4307	0.885	4	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|N<3>}	116.3000	0.000	1	118.1950	7.182	2	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	120.0900	0.000	1	118.1950	7.182	2	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HN)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HN)2(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|O<2>}	115.9560	0.000	1	115.9560	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CN[5]O){2|H<1>,3|C<3>}	119.1840	0.000	1	119.1840	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	117.0910	0.000	1	117.0910	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|Cl<1>,1|C<3>,1|H<1>}	118.1830	0.000	1	118.1830	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.1980	0.000	1	118.2275	0.080	4	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|Cl<1>,1|C<3>,1|H<1>}	118.2800	0.000	1	118.2275	0.080	4	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|Cl<1>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.5590	0.000	1	118.2275	0.080	4	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.8730	0.000	1	118.2275	0.080	4	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	120.6080	0.584	2	119.3737	1.183	6	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.9475	0.197	2	119.3737	1.183	6	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.2060	0.000	1	119.3737	1.183	6	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.9250	0.000	1	119.3737	1.183	6	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[5]O){2|H<1>,3|C<3>}	117.9350	0.000	1	117.9350	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	116.6610	0.000	1	116.6610	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.0460	0.000	1	119.0460	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.5510	0.000	1	119.5510	0.000	1	118.1952	2.173	100	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:S-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]S)	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]S){1|C<3>,2|H<1>}	116.8310	0.000	1	116.8310	0.000	1	117.0074	0.700	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:S-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]HH)2(CC[6a]S)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]S)	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]HH)2(CC[6a]S){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]S){1|C<3>,1|H<1>,1|N<3>}	117.7760	0.000	1	117.7760	0.000	1	117.0074	0.700	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:S-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]HH)2(CC[6a]S)	C[6a](C[6a]C[6a]H)2(CN[5]S)	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]HH)2(CC[6a]S){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]S){1|C<3>,2|H<1>}	116.8890	0.936	5	116.8890	0.877	5	117.0074	0.700	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[3x5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O){5|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.7335	0.455	2	116.7335	0.207	2	116.7335	0.207	2	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[4,5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.7500	0.000	1	116.7500	0.000	1	116.7500	0.000	1	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	118.5810	0.000	1	117.7434	1.247	7	117.7434	1.247	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|Cl<1>,1|C<3>,1|H<1>}	117.6038	1.154	6	117.7434	1.247	7	117.7434	1.247	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,1|I<1>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	121.5690	0.000	1	121.5690	0.000	1	118.6906	3.801	5	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,2|H<1>}	117.8430	0.000	1	117.8430	0.000	1	118.6906	3.801	5	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,2|H<1>}	119.5550	0.000	1	119.5550	0.000	1	118.6906	3.801	5	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.2430	1.124	2	117.2430	1.264	2	118.6906	3.801	5	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O){1|O<2>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.2650	0.496	2	119.2650	0.246	2	118.7269	0.791	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.6030	0.000	1	119.6030	0.000	1	118.7269	0.791	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|N<3>}	117.1300	0.000	1	117.1300	0.000	1	118.7269	0.791	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.9070	0.154	2	118.9070	0.024	2	118.7269	0.791	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O){1|S<2>,3|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|N<3>}	118.0110	0.000	1	118.0110	0.000	1	118.7269	0.791	7	118.1439	2.206	151	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	5:2:3:	3:3:3:	N[5]-3:C[6a]-3:H-1:	Si[5,5]-5:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]Si[5,5]N[5])(C[6a]C[6a]2)(H)	N[5](Si[5,5]C[6a]N[5]O[5]2)(N[5]C[5])(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CN[5]H)	C(N[5]Si[5,5]N[5])(C[6a]C[6a]2)(H)	N[5](Si[5,5]C[6a]N[5]O[5]2)(N[5]C[5])(CC[6a]H){1|H<1>,3|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]H){1|C<3>,2|H<1>}	130.8750	0.000	1	130.8750	0.000	1	131.3560	0.283	3	131.3560	0.283	3	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:1:	5:2:3:	3:3:3:	N[5]-3:C[6a]-3:H-1:	Si[5,5]-5:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]Si[5,5]N[5])(C[6a]C[6a]2)(H)	N[5](Si[5,5]N[5]O[5]2C)(N[5]C[5])(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CN[5]H)	C(N[5]Si[5,5]N[5])(C[6a]C[6a]2)(H)	N[5](Si[5,5]N[5]O[5]2C)(N[5]C[5])(CC[6a]H){1|C<3>,1|N<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]H){1|C<3>,2|H<1>}	131.5965	0.467	2	131.5965	0.218	2	131.3560	0.283	3	131.3560	0.283	3	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-2:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]Ge[5,5]N[5])(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]Ge[5,5]N[5])(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>,4|O<2>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	114.0890	0.672	2	114.0890	0.451	2	115.6639	1.933	7	115.6639	1.933	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-2:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	115.2620	0.315	2	115.2620	0.099	2	115.6639	1.933	7	115.6639	1.933	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-2:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	116.9470	0.738	2	116.9470	0.545	2	115.6639	1.933	7	115.6639	1.933	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-2:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NN[6])	N[5](C[5]C[5,6a]O)2(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NN[6])	N[5](C[5]C[5,6a]O)2(CC[6a]N){2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	117.0510	0.000	1	117.0510	0.000	1	115.6639	1.933	7	115.6639	1.933	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-2:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	116.7050	0.000	1	116.7050	0.000	1	116.7050	0.000	1	116.3107	2.587	4	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:N-2:	C[5,5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(NC[6a])	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(NC[6a])	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,1|I<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	115.0990	0.742	2	115.0990	0.551	2	115.0990	0.551	2	116.3107	2.587	4	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:N-2:	S[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]S[5])(C[6a]C[6a]2)(NC)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]N)	C(N[5]C[5]S[5])(C[6a]C[6a]2)(NC)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]N){1|C<3>,2|H<1>}	118.3400	0.000	1	118.3400	0.000	1	118.3400	0.000	1	116.3107	2.587	4	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:2:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:S-2:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(SNi)	N[5](C[5]C[5]HH)2(CC[6a]S)	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CN[5]S)	C(C[6a]C[6a]2)(N[5]C[5]2)(SNi)	N[5](C[5]C[5]HH)2(CC[6a]S){4|H<1>}	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(CN[5]S){1|H<1>,2|C<3>}	126.6070	0.107	2	126.6070	0.012	2	126.6070	0.012	2	126.6070	0.012	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrH)	N[5](C[5]C[5,6a]O)2(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrH)	N[5](C[5]C[5,6a]O)2(CC[6a]C){2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,2|H<1>}	116.6280	1.000	2	116.6280	1.000	2	116.4377	0.609	3	116.8748	0.852	9	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	N[5](C[5]C[5,6a]O)2(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	N[5](C[5]C[5,6a]O)2(CC[6a]C){2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,2|H<1>}	116.0570	0.000	1	116.0570	0.000	1	116.4377	0.609	3	116.8748	0.852	9	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	116.8900	0.000	1	117.1280	0.113	2	117.3944	0.505	5	116.8748	0.852	9	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	117.3660	0.000	1	117.1280	0.113	2	117.3944	0.505	5	116.8748	0.852	9	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Rh)	N[5](C[5]N[5]Rh)(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Rh)	N[5](C[5]N[5]Rh)(C[5]C[5]H)(CC[6a]N){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	117.5720	0.913	3	117.5720	0.834	3	117.3944	0.505	5	116.8748	0.852	9	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|Br<1>,1|C<3>,1|H<1>}	115.5880	0.000	1	115.5880	0.000	1	115.5880	0.000	1	116.8748	0.852	9	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	3:4:3:	3:3:3:	C[6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(CHH)	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CHH)	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]C){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,2|H<1>}	116.8800	0.000	1	116.8800	0.000	1	116.8800	0.000	1	116.8800	0.000	1	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:C[6a]-3:	B[5,5a]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]B[5,5a]N[5])(C[6a]C[6a]2)2	N[5](B[5,5a]O[5a]2O[5])(N[5]P[5])(CC[6a]2)	C[6a](C[6a]C[6a]H)2(CC[6a]N[5])	C(N[5]B[5,5a]N[5])(C[6a]C[6a]2)2	N[5](B[5,5a]O[5a]2O[5])(N[5]P[5])(CC[6a]2){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[6a]N[5]){1|C<3>,2|H<1>}	121.6972	3.514	4	121.6972	12.347	4	121.6972	12.347	4	121.4919	9.299	8	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:C[6a]-3:	C[5,5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,5]O[5]H)(N[5]C[5])(CC[6a]2)	C[6a](C[6a]C[6a]H)2(CC[6a]N[5])	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,5]O[5]H)(N[5]C[5])(CC[6a]2){1|H<1>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[6a]N[5]){1|C<3>,2|H<1>}	120.8730	3.944	2	120.8730	15.557	2	121.2865	9.238	4	121.4919	9.299	8	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:C[6a]-3:	C[5,5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a])(CC[6a]2)	C[6a](C[6a]C[6a]H)2(CC[6a]N[5])	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a])(CC[6a]2){6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[6a]N[5]){1|C<3>,2|H<1>}	121.7000	3.387	2	121.7000	11.472	2	121.2865	9.238	4	121.4919	9.299	8	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,2|H<1>}	115.4260	0.095	2	115.4260	0.009	2	115.3743	0.012	3	117.3143	9.403	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,1|H<1>,1|O<2>}	115.2710	0.000	1	115.2710	0.000	1	115.3743	0.012	3	117.3143	9.403	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:C-3:	C[5,5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHH)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHH)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C){1|Fe<10>,3|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,2|H<1>}	116.6260	0.057	2	116.6260	0.003	2	116.6260	0.003	2	117.3143	9.403	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:C[6a]-3:	C[5,5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a]C)(CC[6a]2)	C[6a](C[6a]C[6a]H)2(CC[6a]N[5])	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a]C)(CC[6a]2){6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[6a]N[5]){1|C<3>,2|H<1>}	120.9125	4.273	2	120.9125	18.259	2	120.9125	18.259	2	117.3143	9.403	7	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:3:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	N[5](C[5]C[5]HH)2(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	N[5](C[5]C[5]HH)2(CC[6a]C){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,2|H<1>}	116.2615	1.466	2	116.2615	2.149	2	116.2615	2.149	2	116.2615	2.149	2	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:4:	4:2:3:	3:2:3:	C[6a]-3:N[5]-3:C-4:	C[5]-4:Ge[5]-2:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]Ge[5]C[5])(CH3)	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]C)	C(C[6a]C[6a]N[6a])(N[5]Ge[5]C[5])(CH3)	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]C){1|C<3>,2|H<1>}	114.1790	1.192	2	114.1790	1.421	2	114.1790	1.421	2	114.0767	0.742	3	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:4:	4:2:3:	3:2:3:	C[6a]-3:N[5]-3:C-4:	Ga[5,5]-4:N[5]-2:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]Ga[5,5]N[5])(CH3)	N[5](Ga[5,5]N[5]S[5]2)(N[5]C[5])(CC[6a]C)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN[5]C)	C(C[6a]C[6a]N[6a])(N[5]Ga[5,5]N[5])(CH3)	N[5](Ga[5,5]N[5]S[5]2)(N[5]C[5])(CC[6a]C){1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN[5]C){1|C<3>,1|H<1>}	113.8720	0.000	1	113.8720	0.000	1	113.8720	0.000	1	114.0767	0.742	3	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP2	C	N[5]	C[6a]	3:3:4:	5:2:3:	3:2:3:	C[6a]-3:N[5]-3:C-4:	Ga[3x5]-5:N[5]-2:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]Ga[3x5]N[5])(CH3)	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN[5]C)	C(C[6a]C[6a]N[6a])(N[5]Ga[3x5]N[5])(CH3)	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C){1|N<2>,1|N<3>,4|C<3>}	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN[5]C){1|C<3>,1|H<1>}	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	118.4764	5.919	323	118.4299	5.833	333
930	542	643	0:SP2_SP2_SP3	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,5]O)	C(N[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CC[6a]O){1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]O){1|C<3>,2|H<1>}	116.7460	0.000	1	116.7460	0.000	1	116.7460	0.000	1	116.0230	1.266	8	116.0230	1.266	8	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]O){1|C<3>,2|H<1>}	114.3600	0.000	1	114.3600	0.000	1	115.6725	1.965	4	116.0230	1.266	8	116.0230	1.266	8	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]O){1|C<3>,2|H<1>}	116.5100	0.000	1	116.1100	1.800	3	115.6725	1.965	4	116.0230	1.266	8	116.0230	1.266	8	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]O){1|C<3>,2|H<1>}	115.9100	1.833	2	116.1100	1.800	3	115.6725	1.965	4	116.0230	1.266	8	116.0230	1.266	8	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5,5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,5]-3:C[6a]-3:S-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S)	C[6a](C[6a]C[6a]H)2(CN[5,5]S)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S){8|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,5]S){1|C<3>,2|H<1>}	116.2493	0.948	3	116.2493	0.898	3	116.2493	0.898	3	116.0230	1.266	8	116.0230	1.266	8	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5,6]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5,6]-3:C[6a]-3:O-1:	C[5,5,6]-4:O[5,6]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,6]C[5,5,6]O[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,6]O)	C(N[5,6]C[5,5,6]O[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CC[6a]O){1|C<3>,1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,6]O){1|C<3>,2|H<1>}	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	117.1045	1.061	2	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5,6]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5,6]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O){1|N<3>,1|O<2>,3|C<4>,7|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5,6]O){1|C<3>,2|H<1>}	116.3760	0.000	1	116.3760	0.000	1	116.3760	0.000	1	116.3760	0.000	1	117.1045	1.061	2	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN[5]O){1|C<3>,2|H<1>}	120.3370	0.000	1	120.3370	0.000	1	118.7800	2.027	3	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.0015	0.646	2	118.0015	0.417	2	118.7800	2.027	3	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.6820	0.000	1	119.5390	6.897	2	118.6124	2.794	7	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	121.3960	0.000	1	119.5390	6.897	2	118.6124	2.794	7	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){1|C<2>,1|C<3>,1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.0325	1.914	2	118.2663	3.593	3	118.6124	2.794	7	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.7340	0.000	1	118.2663	3.593	3	118.6124	2.794	7	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.8340	0.000	1	117.8340	0.000	1	118.6124	2.794	7	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	3:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.5760	0.000	1	118.5760	0.000	1	118.6124	2.794	7	118.6627	2.320	10	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:H-1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CN[5]H)	C(N[5]C[5]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H){1|Pt<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]H){1|C<3>,2|H<1>}	109.6370	0.000	1	109.6370	0.000	1	109.6370	0.000	1	114.4385	46.109	2	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|N<3>}	119.2400	0.000	1	119.2400	0.000	1	119.2400	0.000	1	114.4385	46.109	2	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	116.2250	0.000	1	116.2250	0.000	1	117.8150	3.310	3	118.3197	3.226	4	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.7990	0.000	1	119.7990	0.000	1	117.8150	3.310	3	118.3197	3.226	4	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.4210	0.000	1	117.4210	0.000	1	117.8150	3.310	3	118.3197	3.226	4	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:3:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[3,5,5]HH)(N[5]C[5,5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[3,5,5]HH)(N[5]C[5,5]H)(CC[6a]O){4|C<4>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.8340	0.000	1	119.8340	0.000	1	119.8340	0.000	1	118.3197	3.226	4	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:2:3:	C[6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O)	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]O){1|C<3>,2|H<1>}	118.9060	0.000	1	118.9060	0.000	1	118.9060	0.000	1	118.9060	0.000	1	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CN[5]O){1|H<1>,4|C<3>}	117.9160	0.000	1	117.6000	0.200	2	117.6000	0.200	2	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CN[5]O)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,3|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CN[5]O){1|H<1>,4|C<3>}	117.2840	0.000	1	117.6000	0.200	2	117.6000	0.200	2	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.2340	0.000	1	119.2340	0.000	1	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CN[5]O){1|C<3>,2|H<1>}	115.1175	0.692	2	115.1175	0.479	2	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){1|O<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.2587	1.036	3	117.2587	1.074	3	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O){1|O<1>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[5]O){2|H<1>,3|C<3>}	116.4600	0.000	1	116.4600	0.000	1	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	119.7717	1.719	3	119.7717	2.954	3	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	117.1805	0.158	2	117.1805	0.025	2	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.6575	0.264	2	119.3440	1.508	4	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	118.8970	0.000	1	119.3440	1.508	4	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>}	121.1640	0.000	1	119.3440	1.508	4	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|C<3>,2|H<1>}	116.0480	0.000	1	116.0480	0.000	1	117.9297	3.560	17	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O)	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5]O){1|Cl<1>,1|C<3>,1|H<1>}	118.8300	0.000	2	118.8300	0.000	2	118.8300	0.000	2	117.9840	2.947	21	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:2:	4:3:3:	3:3:3:	C[6a]-3:N[5]-3:N-2:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CN[5]N)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CN[5]N){1|C<3>,2|H<1>}	114.7130	0.000	1	114.7130	0.000	1	114.7130	0.000	1	114.7130	0.000	1	117.8828	4.729	40	117.5541	4.446	50
930	542	643	0:SP2_SP2_SP3	C	N[5]	C[6a]	3:3:3:	4:2:3:	3:3:3:	N[5]-3:C[6a]-3:C-3:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]S)	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CN[5]C)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]S)	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]C){1|C<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CN[5]C){1|C<3>,2|H<1>}	115.2460	0.000	1	115.2460	0.000	1	115.2460	0.000	1	115.2460	0.000	1	117.8828	4.729	40	117.5541	4.446	50
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O){2|H<1>}	116.1150	0.000	1	116.1150	0.000	1	116.1150	0.000	1	116.2850	0.058	2	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	3:3:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[5a]O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[5a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	116.4550	0.000	1	116.4550	0.000	1	116.4550	0.000	1	116.2850	0.058	2	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Rh)(C[5]C[5]H)(CC[5a]O)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Rh)(C[5]C[5]H)(CC[5a]O){2|H<1>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O){2|H<1>}	120.7310	0.000	1	120.7310	0.000	1	120.7310	0.000	1	120.7310	0.000	1	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	3:4:3:	3:2:3:	N[5]-3:C[5a]-3:O-1:	C[5,6a]-3:Si[5]-4:C-3:	N[5a]-3:N[5a]-2:C-3:	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]O[5]CC)(CC[5a]O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]O[5]CC)(CC[5a]O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){2|H<1>}	107.6940	0.000	1	107.6940	0.000	1	107.6940	0.000	1	107.6940	0.000	1	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:2:3:	3:2:3:	C[5a]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H)	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H){2|H<1>}	124.9910	0.000	1	124.9910	0.000	1	124.9910	0.000	1	121.9545	18.441	2	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:2:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]O){1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	118.9180	0.000	1	118.9180	0.000	1	118.9180	0.000	1	121.9545	18.441	2	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	117.0350	0.000	1	117.0350	0.000	1	117.8640	1.026	3	117.8640	1.026	3	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:3:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	118.2785	1.010	2	118.2785	1.021	2	117.8640	1.026	3	117.8640	1.026	3	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a,6a]-3:S[5a]-2:C-3:	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O)	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O){1|H<1>,3|C<3>}	117.0840	0.000	1	117.0840	0.000	1	117.0840	0.000	1	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:N[5a]-2:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O){1|B<4>,1|H<1>}	119.8807	0.885	3	119.8807	0.783	3	119.8807	0.783	3	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	119.8670	0.000	1	119.8670	0.000	1	119.8670	0.000	1	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O){2|H<1>}	121.8150	0.000	1	121.8150	0.000	1	120.8897	0.642	3	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O){2|C<3>}	120.4270	0.023	2	120.4270	0.001	2	120.8897	0.642	3	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){2|H<1>}	119.4800	0.000	1	119.4800	0.000	1	119.4800	0.000	1	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	N[5]-3:C[5a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN[5]O)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN[5]O){2|H<1>}	120.0230	0.000	1	120.0230	0.000	1	118.5655	4.249	2	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	N[5]-3:C[5a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	117.1080	0.000	1	117.1080	0.000	1	118.5655	4.249	2	119.6248	2.088	11	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O)	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O){1|H<1>}	120.5100	0.000	1	120.5100	0.000	1	120.5100	0.000	1	119.2647	1.185	6	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O){2|C<3>}	119.2110	0.146	2	119.2110	0.021	2	119.6287	0.534	3	119.2647	1.185	6	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O){2|C<4>}	120.4640	0.000	1	120.4640	0.000	1	119.6287	0.534	3	119.2647	1.185	6	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O){4|C<3>}	117.7990	0.000	1	117.7990	0.000	1	118.0960	0.176	2	119.2647	1.185	6	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O){2|C<3>,2|H<1>}	118.3930	0.000	1	118.3930	0.000	1	118.0960	0.176	2	119.2647	1.185	6	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:2:	4:4:3:	3:3:3:	C[5a]-3:N[5]-3:O-2:	C[5]-4:C[5]-4:C-3:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(OFe)	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CN[5]O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(OFe)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CN[5]O){2|H<1>}	123.2108	0.439	6	123.2108	0.193	6	123.2108	0.193	6	123.2108	0.193	6	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:N[5]-3:	C[5]-3:N[5]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(N[5]C[5]N[5])	N[5](C[5]N[5]Pd)(N[5]C[5])(CC[5a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N[5])	C(C[5a]C[5a]N[5a])2(N[5]C[5]N[5])	N[5](C[5]N[5]Pd)(N[5]C[5])(CC[5a]2){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N[5]){1|C<3>,1|H<1>}	117.6435	0.674	2	117.6435	0.454	2	117.6435	0.454	2	117.6435	0.454	2	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:3:	4:4:3:	2:2:3:	C[5a]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	N[5a]-2:O[5a]-2:C-3:	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	N[5](C[5]C[5]HH)2(CC[5a]C)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[5]C)	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	N[5](C[5]C[5]HH)2(CC[5a]C){4|H<1>}	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[5]C){2|C<3>}	113.8420	0.000	1	113.8420	0.000	1	113.8420	0.000	1	113.8420	0.000	1	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP2	C	N[5]	C[5a]	3:3:4:	4:2:3:	3:2:3:	N[5]-3:C[5a]-3:C-4:	C[5,5,6]-4:N[5]-2:C-3:	C[5a]-3:O[5a]-2:C-3:	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	N[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])(CC[5a]C)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C)	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	N[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])(CC[5a]C){1|O<1>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C){2|H<1>}	120.4910	0.000	2	120.4910	0.000	2	120.4910	0.000	2	120.4910	0.000	2	119.4414	9.841	37	119.4414	9.841	37
930	542	727	0:SP2_SP2_SP3	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:2:3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	120.3420	0.000	1	120.3420	0.000	1	120.3420	0.000	1	120.3420	0.000	1	117.9373	5.590	4	117.9373	5.590	4
930	542	727	0:SP2_SP2_SP3	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:3:3:	C[5a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O)	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O){1|H<1>,3|C<3>}	117.3440	0.000	1	117.3440	0.000	1	117.3440	0.000	1	117.1357	4.529	3	117.9373	5.590	4	117.9373	5.590	4
930	542	727	0:SP2_SP2_SP3	C	N[5]	C[5a]	3:3:1:	4:4:3:	3:3:3:	N[5]-3:C[5a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O){2|H<1>}	117.0315	2.999	2	117.0315	8.993	2	117.0315	8.993	2	117.1357	4.529	3	117.9373	5.590	4	117.9373	5.590	4
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	3:2:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-3:C[5]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]O[5]O)(C[5]C[5])(CC[6]H)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]O[5]O)(C[5]C[5])(CC[6]H)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CN[5]H){2|H<1>,4|C<3>}	125.0800	0.000	1	125.0800	0.000	1	125.0800	0.000	1	125.0800	0.000	1	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(N[5]C[5]2)(H)	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CC[6]H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CN[5]H)	C(C[6]C[6]N[6])(N[5]C[5]2)(H)	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CC[6]H){1|C<3>,1|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CN[5]H){1|C<3>,2|H<1>}	125.5907	3.243	3	125.5907	10.515	3	125.5907	10.515	3	121.0087	36.443	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:N[5]-3:H-1:	N[5]-3:C[5]-3:C-3:	N[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])(N[5]C[5]N[5])(H)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6]H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CN[5]H)	C(C[6]C[6]N[6])(N[5]C[5]N[5])(H)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6]H){1|C<4>,1|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CN[5]H){1|C<3>,1|C<4>,1|H<1>}	114.0040	0.000	2	114.0040	0.000	2	114.0040	0.000	2	121.0087	36.443	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5]O)	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O){1|Cd<5>,2|N<3>,3|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5]O){1|C<3>,2|H<1>}	121.2720	0.000	1	121.2720	0.000	1	121.2720	0.000	1	121.0087	36.443	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	3:3:3:	4:3:3:	C[6]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(CC[6]H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(CC[6]H){2|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(CN[5]H){1|C<4>,4|H<1>}	122.1810	0.000	1	122.1810	0.000	1	122.1810	0.000	1	122.1810	0.000	1	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	3:3:3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5]O)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5]O){1|C<3>,1|C<4>,1|H<1>}	117.9610	0.000	1	117.9610	0.000	1	117.1965	1.169	2	117.1965	1.169	2	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	3:3:3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5]O)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O){2|H<1>}	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5]O){1|C<3>,1|C<4>,1|H<1>}	116.4320	0.000	1	116.4320	0.000	1	117.1965	1.169	2	117.1965	1.169	2	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H){1|C<4>,2|H<1>,3|C<3>}	128.5790	0.000	1	128.5790	0.000	1	126.6075	4.646	6	126.6075	4.646	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]H){1|C<3>,1|C<4>,2|H<1>}	126.5180	0.000	1	126.5180	0.000	1	126.6075	4.646	6	126.6075	4.646	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HH)(CN[5]H){2|H<1>,4|C<3>}	124.5860	0.000	1	124.5860	0.000	1	126.6075	4.646	6	126.6075	4.646	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H){1|C<4>,2|H<1>,3|C<3>}	129.8170	0.000	1	129.8170	0.000	1	126.6075	4.646	6	126.6075	4.646	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(CN[5]H){1|H<1>,2|C<3>,2|C<4>}	125.4140	0.000	1	125.4140	0.000	1	126.6075	4.646	6	126.6075	4.646	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CN[5]H){1|C<4>,2|C<3>,2|H<1>}	124.7310	0.000	1	124.7310	0.000	1	126.6075	4.646	6	126.6075	4.646	6	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:4:3:	3:3:3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6]-3:N[6]-3:C-3:	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O)	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5]O)	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5]O){1|C<3>,2|H<1>}	117.9000	0.000	1	117.9000	0.000	1	117.9000	0.000	1	117.9000	0.000	1	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:4:3:	3:4:3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6]-3:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[6](C[6]C[6,6a]H)(C[6]C[6]CH)(CN[5]O)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[6](C[6]C[6,6a]H)(C[6]C[6]CH)(CN[5]O){1|H<1>,3|C<3>}	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	116.9480	0.000	1	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:1:	4:4:3:	4:3:3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[6](C[6]C[6]CH)(C[6]N[6]H)(CN[5]O)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]H)(CN[5]O){1|C<3>,2|C<4>}	119.7970	0.000	1	119.7970	0.000	1	119.7970	0.000	1	119.7970	0.000	1	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP2	C	N[5]	C[6]	3:3:4:	3:3:3:	4:3:3:	C[6]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-3:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(SiC3)	N[5](C[5]C[5,6a]O)2(CC[6]Si)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CN[5]Si)	C(C[6]C[6]2)(N[5]C[5]2)(SiC3)	N[5](C[5]C[5,6a]O)2(CC[6]Si){2|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(CN[5]Si){1|C<4>,4|H<1>}	117.2795	0.039	2	117.2795	0.002	2	117.2795	0.002	2	117.2795	0.002	2	121.7407	24.294	21	121.7407	24.294	21
930	542	762	0:SP2_SP2_SP3	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){1|C<3>,1|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H){1|C<4>,2|H<1>,3|C<3>}	127.9800	0.000	1	127.9800	0.000	1	126.3560	2.337	4	126.3560	2.337	4	123.7840	17.472	6	123.7840	17.472	6
930	542	762	0:SP2_SP2_SP3	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]H){1|C<3>,1|C<4>,2|H<1>}	125.9700	0.000	1	125.9700	0.000	1	126.3560	2.337	4	126.3560	2.337	4	123.7840	17.472	6	123.7840	17.472	6
930	542	762	0:SP2_SP2_SP3	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6]HH)2(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6]HH)2(CN[5]H){1|C<3>,1|C<4>,2|H<1>}	124.4220	0.000	1	124.4220	0.000	1	126.3560	2.337	4	126.3560	2.337	4	123.7840	17.472	6	123.7840	17.472	6
930	542	762	0:SP2_SP2_SP3	C	N[5]	C[6]	3:3:1:	4:3:3:	4:4:3:	C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[5]H){3|C<3>,3|H<1>}	127.0520	0.000	1	127.0520	0.000	1	126.3560	2.337	4	126.3560	2.337	4	123.7840	17.472	6	123.7840	17.472	6
930	542	762	0:SP2_SP2_SP3	C	N[5]	C[6]	3:3:1:	4:4:3:	3:3:3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[6](C[6]C[6]N[5])(C[6]N[6]H)(CN[5]O)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[6](C[6]C[6]N[5])(C[6]N[6]H)(CN[5]O){1|C<3>,1|H<1>,3|C<4>}	117.9450	0.000	1	117.9450	0.000	1	117.9450	0.000	1	117.9450	0.000	1	123.7840	17.472	6	123.7840	17.472	6
930	542	762	0:SP2_SP2_SP3	C	N[5]	C[6]	3:4:3:	4:3:3:	2:3:2:	C[6]-3:C[3]-4:N[5]-3:	C[5]-4:C-3:C[5]-3:	O[6]-2:C-3:N[6]-2:	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O)	C[6](O[6]C[6,6a])(CC[3]N[5])(N[6]C[6])	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O){2|H<1>}	C[6](O[6]C[6,6a])(CC[3]N[5])(N[6]C[6]){1|H<1>,2|C<3>}	119.3350	0.000	1	119.3350	0.000	1	119.3350	0.000	1	119.3350	0.000	1	123.7840	17.472	6	123.7840	17.472	6
930	542	790	0:SP2_SP-NON_SP2	C	N[5]	Cl	3:1:1:	4:4:3:	3:	N[5]-3:Cl-1:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	Cl(CN[5]O)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	Cl(CN[5]O)	113.9623	0.664	6	113.9623	0.440	6	113.7970	0.558	7	113.7970	0.558	7	113.7970	0.558	7	113.7970	0.558	7
930	542	790	0:SP2_SP-NON_SP2	C	N[5]	Cl	3:1:1:	4:4:3:	3:	N[5]-3:Cl-1:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO)	Cl(CN[5]O)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>,2|C<3>}	Cl(CN[5]O)	112.8050	0.000	1	112.8050	0.000	1	113.7970	0.558	7	113.7970	0.558	7	113.7970	0.558	7	113.7970	0.558	7
930	542	790	0:SP2_SP-NON_SP3	C	N[5]	Cl	3:3:1:	4:3:3:	3:	N[5]-3:C-3:Cl-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]C)(Cl)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC)	Cl(CN[5]C)	C(N[5]C[5]2)(CC[6a]C)(Cl)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC){2|H<1>}	Cl(CN[5]C)	111.7930	0.000	1	111.7930	0.000	1	111.7930	0.000	1	111.7930	0.000	1	111.7930	0.000	1	111.7930	0.000	1
930	542	813	0:SP2_SP2_SP2	C	N[5]	N[5a]	3:3:1:	3:4:3:	3:2:3:	N[5]-3:N[5a]-3:O-1:	C[5,6a]-3:Si[5]-4:C-3:	C[5a]-3:N[5a]-2:C-3:	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]C[6a]2O[5])(CN[5a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]C[6a]2O[5])(CN[5a]O){1|H<1>,6|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){1|C<4>,1|H<1>}	109.0210	0.000	1	109.0210	0.000	1	109.0210	0.000	1	109.0210	0.000	1	113.6530	12.544	4	113.6530	12.544	4
930	542	813	0:SP2_SP2_SP2	C	N[5]	N[5a]	3:3:1:	4:4:3:	3:3:3:	N[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O)	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O){2|C<3>,2|H<1>}	117.6500	0.000	1	117.6500	0.000	1	117.6500	0.000	1	117.6500	0.000	1	113.6530	12.544	4	113.6530	12.544	4
930	542	813	0:SP2_SP2_SP2	C	N[5]	N[5a]	3:3:3:	3:3:3:	3:2:3:	N[5a]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	N[5](N[5]C[5]Al)(C[5]C[5]C)(CN[5a]C)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]C)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	N[5](N[5]C[5]Al)(C[5]C[5]C)(CN[5a]C){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]C){1|C<4>,1|H<1>}	113.9705	0.019	2	113.9705	0.000	2	113.9705	0.000	2	113.9705	0.000	2	113.6530	12.544	4	113.6530	12.544	4
930	542	818	0:SP2_SP2_SP2	C	N[5]	C[5]	3:3:1:	4:3:3:	4:4:3:	C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H)	C(C[5]C[5]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H){2|H<1>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H){1|C<4>,3|C<3>}	124.3935	0.663	2	124.3935	0.439	2	124.3935	0.439	2	124.3935	0.439	2	123.2710	8.452	4	123.2710	8.452	4
930	542	818	0:SP2_SP2_SP2	C	N[5]	C[5]	3:3:4:	3:3:3:	4:3:3:	C[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	N[5](C[5]C[5,6a]O)2(CC[5]Si)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[5]Si)	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	N[5](C[5]C[5,6a]O)2(CC[5]Si){2|C<3>}	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[5]Si){4|H<1>}	118.9960	0.000	1	118.9960	0.000	1	118.9960	0.000	1	118.9960	0.000	1	123.2710	8.452	4	123.2710	8.452	4
930	542	818	0:SP2_SP2_SP2	C	N[5]	C[5]	3:3:4:	4:4:3:	3:3:3:	C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	N[5](C[5]C[5]HH)2(CC[5]C)	C[5](C[5]C[5]H)2(CN[5]C)	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	N[5](C[5]C[5]HH)2(CC[5]C){4|H<1>}	C[5](C[5]C[5]H)2(CN[5]C){1|C<3>,1|H<1>}	125.3010	0.000	1	125.3010	0.000	1	125.3010	0.000	1	125.3010	0.000	1	123.2710	8.452	4	123.2710	8.452	4
930	542	818	0:SP2_SP2_SP3	C	N[5]	C[5,6]	3:3:1:	4:4:3:	4:3:3:	C[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CN[5]O)	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O){3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CN[5]O){1|C<4>,5|H<1>}	119.3515	1.293	2	119.3515	1.673	2	119.1377	0.973	3	119.1377	0.973	3	118.8803	0.914	4	118.8803	0.914	4
930	542	818	0:SP2_SP2_SP3	C	N[5]	C[5,6]	3:3:1:	4:4:3:	4:3:3:	C[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[5,5,6]-4:C[5,6]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]H)(CN[5]O)	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O){3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]H)(CN[5]O){1|C<4>,2|C<3>}	118.7100	0.000	1	118.7100	0.000	1	119.1377	0.973	3	119.1377	0.973	3	118.8803	0.914	4	118.8803	0.914	4
930	542	818	0:SP2_SP2_SP3	C	N[5]	C[5,6]	3:3:1:	4:4:3:	4:4:3:	C[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O)	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O){3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O){1|C<4>,2|C<3>}	118.1080	0.000	1	118.1080	0.000	1	118.1080	0.000	1	118.1080	0.000	1	118.8803	0.914	4	118.8803	0.914	4
930	542	830	0:SP2_SP-NON_SP2	C	N[5]	F	3:3:1:	4:3:3:	3:	N[5]-3:C-3:F-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]H)(F)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF)	F(CN[5]C)	C(N[5]C[5]2)(CC[6a]H)(F)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF){2|H<1>}	F(CN[5]C)	112.1150	0.000	1	112.1150	0.000	1	112.1150	0.000	1	112.1150	0.000	1	112.1150	0.000	1	112.1150	0.000	1
930	542	846	0:SP2_SP2_SP2	C	N[5]	C[4]	3:3:1:	4:3:3:	4:4:3:	C[4]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[4,5,5]-4:C[4]-4:C-3:	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H)	C[4](C[4,5,5]C[4,5,5]C[5]N[5])(C[4]C[4,5,5]HH)(CN[5]H)	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H){2|H<1>}	C[4](C[4,5,5]C[4,5,5]C[5]N[5])(C[4]C[4,5,5]HH)(CN[5]H){2|C<4>,2|H<1>,3|C<3>}	127.8070	0.000	1	127.8070	0.000	1	127.8070	0.000	1	128.4420	0.806	2	123.1545	37.551	4	123.1545	37.551	4
930	542	846	0:SP2_SP2_SP2	C	N[5]	C[4]	3:3:1:	4:3:3:	4:4:3:	C[4]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[4]-4:C[4]-4:C-3:	C(C[4]C[4]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H)	C[4](C[4]C[5a]C[4]H)(C[4]C[4]HH)(CN[5]H)	C(C[4]C[4]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H){2|H<1>}	C[4](C[4]C[5a]C[4]H)(C[4]C[4]HH)(CN[5]H){1|H<1>,3|C<3>}	129.0770	0.000	1	129.0770	0.000	1	129.0770	0.000	1	128.4420	0.806	2	123.1545	37.551	4	123.1545	37.551	4
930	542	846	0:SP2_SP2_SP2	C	N[5]	C[4]	3:3:1:	4:4:3:	4:3:3:	C[4]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[4,5,6]-4:C[4]-3:C-3:	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(CN[5]O)	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(CN[5]O){2|C<3>,2|H<1>,3|C<4>}	117.8670	0.126	2	117.8670	0.016	2	117.8670	0.016	2	117.8670	0.016	2	123.1545	37.551	4	123.1545	37.551	4
930	542	846	0:SP2_SP2_SP3	C	N[5]	C[4]	3:3:1:	4:4:3:	4:3:3:	C[4]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[4,5,6]-4:C[4]-3:C-3:	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(CN[5]O)	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C[6a])(CN[5]O){2|C<3>,2|H<1>,3|C<4>}	119.1880	0.000	1	119.1880	0.000	1	119.1880	0.000	1	119.1880	0.000	1	119.1880	0.000	1	119.1880	0.000	1
930	542	856	0:SP2_SP2_SP2	C	N[5]	N[6]	3:3:1:	3:3:3:	4:4:3:	N[5]-3:N[6]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O)	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5]O)	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O){1|C<4>,1|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CN[5]O){2|C<3>,2|H<1>}	116.6820	0.000	1	116.6820	0.000	1	116.6820	0.000	1	116.0673	0.714	3	116.7372	1.374	5	116.7372	1.374	5
930	542	856	0:SP2_SP2_SP2	C	N[5]	N[6]	3:3:1:	3:3:3:	4:4:3:	N[5]-3:N[6]-3:O-1:	C[5]-3:S[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	N[6](C[6]C[6]HH)2(CN[5]O)	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	N[6](C[6]C[6]HH)2(CN[5]O){1|C<4>,4|H<1>}	115.7600	0.928	2	115.7600	0.861	2	115.7600	0.861	2	116.0673	0.714	3	116.7372	1.374	5	116.7372	1.374	5
930	542	856	0:SP2_SP2_SP2	C	N[5]	N[6]	3:3:1:	4:3:3:	3:4:3:	N[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O)	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O){2|H<1>,3|C<3>}	117.1490	0.000	1	117.1490	0.000	1	117.1490	0.000	1	117.1490	0.000	1	116.7372	1.374	5	116.7372	1.374	5
930	542	856	0:SP2_SP2_SP2	C	N[5]	N[6]	3:3:3:	3:2:3:	4:4:3:	N[5]-3:N[6]-3:N-3:	C[5,6a]-3:N[5]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5]C[5,6a]N[5])(N[6]C[6]2)(NCC)	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CN[6]N)	N[6](C[6]C[6]HH)2(CN[5]N)	C(N[5]C[5,6a]N[5])(N[6]C[6]2)(NCC)	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CN[6]N){1|H<1>,1|O<1>,2|C<3>}	N[6](C[6]C[6]HH)2(CN[5]N){1|O<2>,4|H<1>}	118.3350	0.000	1	118.3350	0.000	1	118.3350	0.000	1	118.3350	0.000	1	116.7372	1.374	5	116.7372	1.374	5
930	542	856	0:SP2_SP2_SP3	C	N[5]	N[6]	3:3:1:	3:3:3:	4:4:3:	N[5]-3:N[6]-3:O-1:	C[5]-3:S[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	N[6](C[6]C[6]HH)2(CN[5]O)	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	N[6](C[6]C[6]HH)2(CN[5]O){1|C<4>,4|H<1>}	117.0710	0.000	1	117.0710	0.000	1	117.0710	0.000	1	117.0710	0.000	1	116.6410	0.370	2	116.6410	0.370	2
930	542	856	0:SP2_SP2_SP3	C	N[5]	N[6]	3:3:1:	4:3:3:	3:4:3:	N[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6,6a]-3:C[6]-4:C-3:	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O)	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CN[5]O){2|H<1>,3|C<3>}	116.2110	0.000	1	116.2110	0.000	1	116.2110	0.000	1	116.2110	0.000	1	116.6410	0.370	2	116.6410	0.370	2
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	O(CN[5,5]O)	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|C<3>,4|H<1>}	O(CN[5,5]O)	123.4215	1.143	2	123.4300	0.440	4	123.4300	0.440	4	124.0341	1.266	8	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	O(CN[5,5]O)	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|N<3>,4|H<1>}	O(CN[5,5]O)	123.4385	0.105	2	123.4300	0.440	4	123.4300	0.440	4	124.0341	1.266	8	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5,5]O)	124.8590	0.000	1	124.8590	0.000	1	124.6382	1.542	4	124.0341	1.266	8	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO){1|P<3>,2|C<3>,3|H<1>}	O(CN[5,5]O)	122.8520	0.000	1	122.8520	0.000	1	124.6382	1.542	4	124.0341	1.266	8	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,7|H<1>}	O(CN[5,5]O)	125.1370	0.000	1	125.1370	0.000	1	124.6382	1.542	4	124.0341	1.266	8	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(COO){1|C<3>,7|H<1>}	O(CN[5,5]O)	125.7050	0.000	1	125.7050	0.000	1	124.6382	1.542	4	124.0341	1.266	8	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O)	O(CN[5,5]C[6a])	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O){1|O<2>,2|C<3>,2|H<1>}	O(CN[5,5]C[6a])	120.8130	0.000	1	120.8130	0.000	1	122.2542	1.100	4	122.2542	1.100	4	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	O(CN[5,5]C[6a])	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	O(CN[5,5]C[6a])	123.1380	0.000	1	123.1380	0.000	1	122.2542	1.100	4	122.2542	1.100	4	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)	O(CN[5,5]C[6a])	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O){8|H<1>}	O(CN[5,5]C[6a])	122.5330	0.536	2	122.5330	0.287	2	122.2542	1.100	4	122.2542	1.100	4	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C-4:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO)	O(CN[5,5]C)	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO){1|F<1>,4|H<1>}	O(CN[5,5]C)	121.3120	0.000	1	121.8075	0.491	2	121.8075	0.491	2	121.7693	0.180	6	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C-4:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO)	O(CN[5,5]C)	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO){5|H<1>}	O(CN[5,5]C)	122.3030	0.000	1	121.8075	0.491	2	121.8075	0.491	2	121.7693	0.180	6	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C-4:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(CH3)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO)	O(CN[5,5]C)	C(N[5,5]C[5,5,6]2)(CH3)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO){1|C<3>,7|H<1>}	O(CN[5,5]C)	121.6600	0.000	1	121.6600	0.000	1	121.6600	0.000	1	121.7693	0.180	6	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[4,5]-4:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(CC[4,5]O)	O(CC[4,5]N[5,5])	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(CC[4,5]O){1|C<3>,4|H<1>}	O(CC[4,5]N[5,5])	121.7803	0.443	3	121.7803	0.196	3	121.7803	0.196	3	121.7693	0.180	6	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,5]	O	4:3:1:	4:4:3:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	O(CC[5,6]N[5,5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	O(CC[5,6]N[5,5])	122.4010	0.163	3	122.4010	0.027	3	122.4010	0.027	3	122.4010	0.027	3	122.8147	1.667	21	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<4>,1|O<2>,4|H<1>}	O(CN[5,6]O)	122.3320	0.000	1	122.3320	0.000	1	121.3190	0.295	6	121.2228	0.430	8	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|Br<1>,1|C<4>,1|O<2>,3|H<1>}	O(CN[5,6]O)	121.1557	0.265	4	121.1164	0.060	5	121.3190	0.295	6	121.2228	0.430	8	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<3>,1|C<4>,4|H<1>}	O(CN[5,6]O)	120.9590	0.000	1	121.1164	0.060	5	121.3190	0.295	6	121.2228	0.430	8	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:	C-3:	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CN[5,6]O)	120.1240	0.000	1	120.9340	1.312	2	120.9340	1.312	2	121.2228	0.430	8	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:	C-3:	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO){3|C<4>,3|H<1>}	O(CN[5,6]O)	121.7440	0.000	1	120.9340	1.312	2	120.9340	1.312	2	121.2228	0.430	8	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|C<3>,1|C<4>,4|H<1>}	O(CN[5,6]O)	123.2550	0.000	1	124.3081	0.556	7	124.3081	0.556	7	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|O<2>,3|H<1>}	O(CN[5,6]O)	124.8973	0.267	3	124.3081	0.556	7	124.3081	0.556	7	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|S<2>,3|H<1>}	O(CN[5,6]O)	124.1285	0.923	2	124.3081	0.556	7	124.3081	0.556	7	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<2>,5|H<1>}	O(CN[5,6]O)	123.9530	0.000	1	124.3081	0.556	7	124.3081	0.556	7	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO)	O(CN[5,6]O)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,1|F<1>,7|H<1>}	O(CN[5,6]O)	124.2530	0.000	1	123.9233	0.829	6	123.9233	0.829	6	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO)	O(CN[5,6]O)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,1|O<2>,7|H<1>}	O(CN[5,6]O)	123.0895	0.711	2	123.9233	0.829	6	123.9233	0.829	6	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO)	O(CN[5,6]O)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CN[5,6]O)	123.3550	0.000	1	123.9233	0.829	6	123.9233	0.829	6	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO)	O(CN[5,6]O)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<4>,2|O<2>,6|H<1>}	O(CN[5,6]O)	124.9040	0.000	1	123.9233	0.829	6	123.9233	0.829	6	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO)	O(CN[5,6]O)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<4>,8|H<1>}	O(CN[5,6]O)	124.8490	0.000	1	123.9233	0.829	6	123.9233	0.829	6	124.1305	0.663	13	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O)	O(CN[5,6]C[6a])	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O){1|C<4>,8|H<1>}	O(CN[5,6]C[6a])	121.7590	0.000	1	121.7590	0.000	1	121.7590	0.000	1	121.7590	0.000	1	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C-4:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(CCHN)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCO)	O(CN[5,6]C)	C(N[5,6]C[5,6]2)(CCHN)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCO){3|C<4>,6|H<1>}	O(CN[5,6]C)	123.2860	0.000	1	123.2860	0.000	1	123.2860	0.000	1	123.2860	0.000	1	122.9793	2.476	23	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	3:4:3:	3:	N[5]-3:H-1:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(CHO)	O(CN[5]H)	C(N[5]C[5,6a]C[5])(H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(CHO){1|H<1>,1|O<1>,6|C<3>}	O(CN[5]H)	124.7240	0.000	1	124.7240	0.000	1	124.7240	0.000	1	124.7240	0.000	1	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:2:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CHO)	O(CN[5]H)	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CHO){2|H<1>,3|C<3>}	O(CN[5]H)	122.9950	0.000	1	122.9950	0.000	1	123.8462	0.644	4	123.8462	0.644	4	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:2:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO)	O(CN[5]H)	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]H)	124.9000	0.000	1	124.1300	0.483	3	123.8462	0.644	4	123.8462	0.644	4	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:2:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO)	O(CN[5]H)	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO){2|H<1>,3|C<3>}	O(CN[5]H)	123.7450	0.279	2	124.1300	0.483	3	123.8462	0.644	4	123.8462	0.644	4	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:3:3:	3:	N[5]-3:H-1:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	O(CN[5]H)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CN[5]H)	123.5470	0.000	1	123.2360	0.193	2	123.2360	0.193	2	123.9116	0.763	7	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:3:3:	3:	N[5]-3:H-1:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	O(CN[5]H)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	O(CN[5]H)	122.9250	0.000	1	123.2360	0.193	2	123.2360	0.193	2	123.9116	0.763	7	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:3:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO)	O(CN[5]H)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]H)	124.4823	0.494	3	124.4823	0.244	3	124.1818	0.777	5	123.9116	0.763	7	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:3:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO)	O(CN[5]H)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO){1|C<2>,1|C<3>}	O(CN[5]H)	124.7160	0.000	1	124.7160	0.000	1	124.1818	0.777	5	123.9116	0.763	7	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:3:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO)	O(CN[5]H)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO){1|H<1>,3|C<3>}	O(CN[5]H)	122.7460	0.000	1	122.7460	0.000	1	124.1818	0.777	5	123.9116	0.763	7	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:4:3:	3:	N[5]-3:Cl-1:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	O(CN[5]Cl)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	O(CN[5]Cl)	127.7297	0.659	6	127.7297	0.435	6	127.7330	0.362	7	125.6584	7.226	12	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:4:3:	3:	N[5]-3:Cl-1:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO)	O(CN[5]Cl)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>,2|C<3>}	O(CN[5]Cl)	127.7530	0.000	1	127.7530	0.000	1	127.7330	0.362	7	125.6584	7.226	12	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:4:3:	3:	N[5]-3:H-1:O-1:	C[5,5]-4:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,5]C[5,6])(H)(O)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO)	O(CN[5]H)	C(N[5]C[5,5]C[5,6])(H)(O)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	O(CN[5]H)	122.3410	0.000	1	122.3410	0.000	1	122.3410	0.000	1	125.6584	7.226	12	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:4:3:	3:	N[5]-3:H-1:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO)	O(CN[5]H)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO){1|C<4>,1|N<3>,1|O<1>,1|O<2>,5|H<1>}	O(CN[5]H)	124.6600	0.000	1	124.6600	0.000	1	123.7070	1.816	2	125.6584	7.226	12	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:4:3:	3:	N[5]-3:H-1:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO)	O(CN[5]H)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CN[5]H)	122.7540	0.000	1	122.7540	0.000	1	123.7070	1.816	2	125.6584	7.226	12	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:4:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO)	O(CN[5]H)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO){1|H<1>,1|O<2>,2|C<4>}	O(CN[5]H)	121.7990	0.000	1	121.7990	0.000	1	122.0075	0.087	2	125.6584	7.226	12	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:1:1:	4:4:3:	3:	N[5]-3:H-1:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO)	O(CN[5]H)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO){2|C<3>,4|H<1>}	O(CN[5]H)	122.2160	0.000	1	122.2160	0.000	1	122.0075	0.087	2	125.6584	7.226	12	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]C)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]C)(N[5]C[5])(COO){1|O<2>,2|C<3>}	O(CN[5]O)	123.1610	0.000	1	123.1610	0.000	1	123.1610	0.000	1	122.0010	2.691	2	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:2:3:	3:	N[5]-3:O-2:O-1:	N[5]-3:S[5]-2:C-3:	C-3:	C(N[5]N[5]S[5])(OC)(O)	N[5](N[5]C[5,6]C)(S[5]C[5])(COO)	O(CN[5]O)	C(N[5]N[5]S[5])(OC)(O)	N[5](N[5]C[5,6]C)(S[5]C[5])(COO){1|C<3>,1|C<4>,1|N<2>}	O(CN[5]O)	120.8410	0.000	1	120.8410	0.000	1	120.8410	0.000	1	122.0010	2.691	2	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){2|C<4>,4|H<1>}	O(CN[5]O)	121.6950	0.000	1	121.8700	0.061	2	121.8700	0.061	2	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){3|C<4>,3|H<1>}	O(CN[5]O)	122.0450	0.000	1	121.8700	0.061	2	121.8700	0.061	2	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5,6]C[5])(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5,6]C[5])(COO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(CN[5]O)	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	O(CN[5]O)	118.4380	0.000	1	118.4380	0.000	1	118.4380	0.000	1	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]O)	121.9322	0.454	8	121.9322	0.206	8	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CN[5]O)	123.6540	0.000	1	121.8744	0.404	38	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CN[5]O)	121.9610	0.448	4	121.8744	0.404	38	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]O)	121.9300	0.208	2	121.8744	0.404	38	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]O)	121.5448	0.631	12	121.8744	0.404	38	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]O)	121.9648	0.540	19	121.8744	0.404	38	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]O)	121.6277	0.300	3	121.6277	0.090	3	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]O)	121.9593	1.197	3	121.4496	8.352	21	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]O)	121.3646	3.099	18	121.4496	8.352	21	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CN[5]O)	122.1180	0.000	1	122.1180	0.000	1	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]O)	122.8050	0.000	1	122.8050	0.000	1	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	O(CN[5]O)	120.8680	0.000	1	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]O)	121.6900	0.460	8	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,2|C<3>,2|F<1>}	O(CN[5]O)	122.5520	0.000	1	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]O)	121.7490	0.000	1	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CN[5]O)	121.6440	0.000	1	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CN[5]O)	121.7720	0.000	1	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]O)	122.1059	0.673	20	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,3|C<3>}	O(CN[5]O)	122.3960	0.529	11	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,4|C<3>}	O(CN[5]O)	121.4773	0.914	3	122.0215	0.433	47	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(ORu)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ru)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(ORu)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ru)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5]O)	118.2160	0.000	1	118.2160	0.000	1	121.8347	1.871	120	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]O)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]O)2(COO){2|C<4>,2|H<1>}	O(CN[5]O)	121.0290	0.000	1	121.0290	0.000	1	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO){4|C<3>}	O(CN[5]O)	123.5180	0.000	1	123.5180	0.000	1	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]O)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]O)2(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5]O)	121.5500	0.000	1	121.5500	0.000	1	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO){1|C<4>,1|H<1>}	O(CN[5]O)	125.1490	0.000	1	124.4230	1.054	2	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO){2|H<1>}	O(CN[5]O)	123.6970	0.000	1	124.4230	1.054	2	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]S[5]N)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]S[5]N)(COO){1|H<1>}	O(CN[5]O)	123.4815	0.286	2	123.4815	0.082	2	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]O)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CN[5]O)	121.6180	0.566	2	121.8563	0.233	4	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]O)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]O)2(COO){2|C<4>}	O(CN[5]O)	122.0945	0.391	2	121.8563	0.233	4	122.6665	1.661	11	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO){1|C<4>,3|C<3>}	O(CN[5]O)	122.2820	0.000	1	122.2820	0.000	1	121.9240	3.756	3	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]H)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]H)(N[5]C[5]C)(COO){2|C<3>}	O(CN[5]O)	123.6580	0.000	1	123.6580	0.000	1	121.9240	3.756	3	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]S)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]S)(N[5]C[5]C)(COO){2|C<3>}	O(CN[5]O)	119.8320	0.000	1	119.8320	0.000	1	121.9240	3.756	3	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(N[5]N[5]2)(OC)(O)	N[5](N[5]N[5,6]C[6a])(N[5]C[5,6]C)(COO)	O(CN[5]O)	C(N[5]N[5]2)(OC)(O)	N[5](N[5]N[5,6]C[6a])(N[5]C[5,6]C)(COO){1|H<1>,4|C<3>}	O(CN[5]O)	122.7240	0.000	1	122.7240	0.000	1	122.7240	0.000	1	121.8988	1.956	139	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]O)	122.8895	0.333	2	122.8895	0.111	2	122.8895	0.111	2	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CN[5]O)	124.2570	0.000	1	124.2570	0.000	1	124.2570	0.000	1	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[3,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[3,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[3,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[3]H)(COO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	O(CN[5]O)	124.6700	0.000	1	124.6700	0.000	1	124.6700	0.000	1	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[4,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[4,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[4]C)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[4,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[4]C)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]O)	123.6130	0.000	1	123.6130	0.000	1	123.6130	0.000	1	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5,6]-4:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(COO){2|C<4>,3|C<3>,3|H<1>}	O(CN[5]O)	123.9090	0.000	1	123.9090	0.000	1	123.9090	0.000	1	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|Br<1>,1|H<1>,2|C<4>,3|C<3>}	O(CN[5]O)	123.5590	0.000	1	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>,2|N<3>}	O(CN[5]O)	124.9050	0.000	1	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	O(CN[5]O)	124.3235	1.261	2	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CN[5]O)	123.6230	0.000	1	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,2|C<3>,3|C<4>}	O(CN[5]O)	123.4460	0.000	1	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,2|C<4>,4|C<3>}	O(CN[5]O)	123.3345	0.284	2	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,3|C<3>,3|C<4>}	O(CN[5]O)	123.1015	0.220	2	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CN[5]O)	125.7005	0.343	2	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CN[5]O)	122.8910	0.286	4	123.7511	1.064	16	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5]O)	124.5580	0.000	1	124.5580	0.000	1	123.7985	1.036	17	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(CN[5]O)	124.2050	0.000	1	124.8587	0.321	3	124.4910	0.460	9	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO){1|C<4>,3|C<3>,4|H<1>}	O(CN[5]O)	125.1550	0.000	1	124.8587	0.321	3	124.4910	0.460	9	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO){3|H<1>,4|C<3>}	O(CN[5]O)	125.2160	0.000	1	124.8587	0.321	3	124.4910	0.460	9	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(COO){1|H<1>,1|S<4>,2|C<4>,3|C<3>}	O(CN[5]O)	123.6270	0.000	1	123.6270	0.000	1	124.4910	0.460	9	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	O(CN[5]O)	123.9420	0.000	1	124.4432	0.469	5	124.4910	0.460	9	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO){3|C<4>,4|C<3>,4|H<1>}	O(CN[5]O)	124.5685	0.721	4	124.4432	0.469	5	124.4910	0.460	9	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]O)	123.9890	0.000	1	123.9890	0.000	1	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]C[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]C[5]H)(COO){2|H<1>,2|O<2>,3|C<3>}	O(CN[5]O)	123.2000	0.000	1	123.2000	0.000	1	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CN[5]O)	123.3833	1.462	3	123.7852	1.751	5	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]O)	124.3880	1.233	2	123.7852	1.751	5	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CN[5]O)	124.9720	0.000	1	124.9720	0.000	1	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(COO){2|C<3>,3|H<1>}	O(CN[5]O)	124.8730	0.566	2	124.8730	0.320	2	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO){2|C<3>,3|H<1>}	O(CN[5]O)	124.6010	0.000	1	124.6010	0.000	1	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO){1|H<1>,3|C<3>}	O(CN[5]O)	125.0210	0.000	1	125.2475	0.103	2	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO){2|C<3>,3|H<1>}	O(CN[5]O)	125.4740	0.000	1	125.2475	0.103	2	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CN[5]O)	124.0670	0.170	2	124.0670	0.029	2	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(COO){2|H<1>,3|C<3>}	O(CN[5]O)	125.5670	0.000	1	125.5670	0.000	1	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO){1|O<2>,2|H<1>,4|C<3>}	O(CN[5]O)	124.2830	0.146	2	124.2830	0.021	2	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CN[5]O)	125.1835	0.117	2	125.2270	0.050	4	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){3|H<1>,4|C<3>}	O(CN[5]O)	125.2705	0.359	2	125.2270	0.050	4	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]O)	124.0860	0.000	1	124.0860	0.000	1	124.4865	0.802	23	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,5]C[5])(OC)(O)	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(COO)	O(CN[5]O)	C(N[5]N[5,5]C[5])(OC)(O)	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CN[5]O)	123.0610	0.000	1	123.0610	0.000	1	123.0610	0.000	1	124.1692	0.886	56	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5,5]N[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5,5]N[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CN[5]O)	121.8140	0.000	1	121.8140	0.000	1	121.8140	0.000	1	123.2396	6.309	8	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	O(CN[5]O)	124.8100	0.000	1	124.8100	0.000	1	123.2150	1.909	3	123.2396	6.309	8	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]C[5]N)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]C[5]N)(N[5]C[5])(COO){2|H<1>,3|C<3>}	O(CN[5]O)	122.4175	0.045	2	122.4175	0.002	2	123.2150	1.909	3	123.2396	6.309	8	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	O(CN[5]O)	121.0480	1.243	2	121.0480	1.545	2	122.0190	3.601	3	123.2396	6.309	8	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]C[6]H)(O[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]C[6]H)(O[5]C[5])(COO){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	O(CN[5]O)	123.9610	0.000	1	123.9610	0.000	1	122.0190	3.601	3	123.2396	6.309	8	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	Si[5,6]-4:N[5]-2:C-3:	C-3:	C(N[5]Si[5,6]N[5])(OC)(O)	N[5](Si[5,6]N[6]2O[5])(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]Si[5,6]N[5])(OC)(O)	N[5](Si[5,6]N[6]2O[5])(N[5]C[5])(COO){1|O<2>,4|C<3>}	O(CN[5]O)	128.4010	0.000	1	128.4010	0.000	1	128.4010	0.000	1	123.2396	6.309	8	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[3,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[3,5,6]C[5,6a])(OC)(O)	N[5](C[3,5,6]C[3,5]C[3,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[3,5,6]C[5,6a])(OC)(O)	N[5](C[3,5,6]C[3,5]C[3,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO){2|C<3>,3|C<4>,4|H<1>}	O(CN[5]O)	124.3220	0.000	1	124.3220	0.000	1	124.3220	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[3,5]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[3,5])(OC)(O)	N[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[3,5])(OC)(O)	N[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5]O)	123.2260	0.874	2	123.2260	0.764	2	123.0943	0.463	4	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[3,5]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[3,5])(OC)(O)	N[5](C[3,5]C[3,5,6]C[3,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[3,5])(OC)(O)	N[5](C[3,5]C[3,5,6]C[3,6]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5]O)	122.9625	0.745	2	122.9625	0.554	2	123.0943	0.463	4	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[3,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(COO)	O(CN[5]O)	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(COO){1|C<3>,3|H<1>}	O(CN[5]O)	123.7970	0.000	1	123.7970	0.000	1	121.8250	7.778	2	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[3,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3]2C[5])(C[5]N[5]O)(COO)	O(CN[5]O)	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3]2C[5])(C[5]N[5]O)(COO){2|Cl<1>,1|C<3>,4|H<1>}	O(CN[5]O)	119.8530	0.000	1	119.8530	0.000	1	121.8250	7.778	2	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[3x5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	N[5](C[3x5,6]C[5,5,6]C[5,6]N[5,5])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	N[5](C[3x5,6]C[5,5,6]C[5,6]N[5,5])(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>,4|C<4>}	O(CN[5]O)	124.6080	0.000	1	124.6080	0.000	1	124.7410	0.035	2	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[3x5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	N[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	N[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|C<4>,3|H<1>}	O(CN[5]O)	124.8740	0.000	1	124.8740	0.000	1	124.7410	0.035	2	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[4,5,5]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[4,5,5]C[5,6a])(OC)(O)	N[5](C[4,5,5]C[4,5,5]C[4]C[5])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[4,5,5]C[5,6a])(OC)(O)	N[5](C[4,5,5]C[4,5,5]C[4]C[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|C<4>,3|H<1>}	O(CN[5]O)	122.7420	0.000	1	122.7420	0.000	1	122.7420	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,3x6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,3x6]C[5,6a])(OC)(O)	N[5](C[5,3x6]C[5,5,6,6]C[6,6]2)(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,3x6]C[5,6a])(OC)(O)	N[5](C[5,3x6]C[5,5,6,6]C[6,6]2)(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,4|C<4>,4|H<1>}	O(CN[5]O)	123.1100	0.000	1	123.1100	0.000	1	123.1100	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,3x6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,3x6]C[5])(OC)(O)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,3x6]C[5])(OC)(O)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,5|H<1>}	O(CN[5]O)	122.6780	0.000	1	122.6780	0.000	1	122.6780	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,4x6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,4x6]C[5,6a])(OC)(O)	N[5](C[5,4x6]C[5,5,3x6]C[3x6]C[6,6])(C[5,6a]C[5,6a]2)(COO)	O(CN[5]O)	C(N[5]C[5,4x6]C[5,6a])(OC)(O)	N[5](C[5,4x6]C[5,5,3x6]C[3x6]C[6,6])(C[5,6a]C[5,6a]2)(COO){2|C<3>,2|H<1>,3|O<2>,4|C<4>}	O(CN[5]O)	125.8670	0.000	1	125.8670	0.000	1	125.8670	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,3x6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,3x6]C[5,6a])(OC)(O)	N[5](C[5,5,3x6]C[3x5,6,6]C[5,6,6]C[6,6])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,3x6]C[5,6a])(OC)(O)	N[5](C[5,5,3x6]C[3x5,6,6]C[5,6,6]C[6,6])(C[5,6a]C[5,6a]C[6a])(COO){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	O(CN[5]O)	125.1730	0.000	1	125.1730	0.000	1	125.1730	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6,6]C[5,6a])(OC)(O)	N[5](C[5,5,6,6]C[5,5,6]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,6,6]C[5,6a])(OC)(O)	N[5](C[5,5,6,6]C[5,5,6]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(COO){2|C<3>,3|H<1>,5|C<4>}	O(CN[5]O)	124.6650	0.000	1	124.6650	0.000	1	124.6650	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6,6]O[5])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6,6]O[5])(C[5,6a]C[5,6a]C[6a])(COO){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	O(CN[5]O)	124.7030	0.000	1	124.7030	0.000	1	124.0883	0.457	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	O(CN[5]O)	123.8945	0.136	2	123.8945	0.019	2	124.0883	0.457	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(COO){1|N<2>,2|H<1>,3|C<3>,3|C<4>}	O(CN[5]O)	124.7055	0.598	2	124.7055	0.357	2	124.0883	0.457	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO){1|C<2>,3|C<3>,3|H<1>,4|C<4>}	O(CN[5]O)	123.5580	0.000	1	123.3575	0.080	2	124.0883	0.457	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	O(CN[5]O)	123.1570	0.000	1	123.3575	0.080	2	124.0883	0.457	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CN[5]O)	121.5820	0.000	1	121.5820	0.000	1	122.8253	1.504	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO){1|C<4>,2|O<2>,4|H<1>}	O(CN[5]O)	120.6330	0.000	1	120.6330	0.000	1	122.8253	1.504	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CN[5]O)	123.7760	0.000	1	123.7760	0.000	1	122.8253	1.504	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO){1|N<3>,1|O<1>,2|C<2>,2|C<3>,2|H<1>}	O(CN[5]O)	123.4590	0.112	2	123.4590	0.012	2	122.8253	1.504	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CN[5]O)	123.7610	0.000	1	123.7610	0.000	1	122.8253	1.504	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	O(CN[5]O)	123.1070	0.000	1	123.1070	0.000	1	122.8253	1.504	7	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5,5]N[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5,5]N[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	O(CN[5]O)	125.0020	0.000	1	125.0020	0.000	1	125.0020	0.000	1	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(COO){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	O(CN[5]O)	122.9460	0.000	1	122.9460	0.000	1	124.2120	5.846	3	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(CN[5]O)	127.0000	0.000	1	127.0000	0.000	1	124.2120	5.846	3	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO){1|H<1>,1|N<3>,4|C<3>}	O(CN[5]O)	122.6900	0.000	1	122.6900	0.000	1	124.2120	5.846	3	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|Br<1>,2|C<3>,4|H<1>}	O(CN[5]O)	121.3530	0.000	1	122.7503	5.671	3	123.3660	3.548	5	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CN[5]O)	125.5000	0.000	1	122.7503	5.671	3	123.3660	3.548	5	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){2|C<4>,2|O<2>,3|H<1>}	O(CN[5]O)	121.3980	0.000	1	122.7503	5.671	3	123.3660	3.548	5	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO){2|N<3>,6|H<1>}	O(CN[5]O)	124.3430	0.000	1	124.3430	0.000	1	123.3660	3.548	5	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO){3|C<3>,3|H<1>}	O(CN[5]O)	124.2360	0.000	1	124.2360	0.000	1	123.3660	3.548	5	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5,6]N[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO)	O(CN[5]O)	C(N[5]C[5,6]N[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	O(CN[5]O)	123.4665	2.763	2	123.4665	7.632	2	122.8203	5.069	3	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5,6]N[5])(OC)(O)	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO)	O(CN[5]O)	C(N[5]C[5,6]N[5])(OC)(O)	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO){4|C<3>}	O(CN[5]O)	121.5280	0.000	1	121.5280	0.000	1	122.8203	5.069	3	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CN[5]O)	125.8970	0.000	1	125.8970	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO){1|C<3>,2|C<4>}	O(CN[5]O)	128.9260	0.000	1	128.9260	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO){2|C<4>,2|H<1>}	O(CN[5]O)	122.1390	0.000	1	122.1390	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO){2|H<1>,4|C<3>}	O(CN[5]O)	122.3280	0.000	1	122.3280	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	O(CN[5]O)	124.0480	0.000	1	124.0480	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CN[5]O)	122.1520	0.000	1	122.1520	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|C<3>,1|H<1>}	O(CN[5]O)	124.0600	0.216	2	123.7625	1.968	17	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|N<3>,3|H<1>}	O(CN[5]O)	123.7610	0.000	1	123.7625	1.968	17	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|O<2>,3|H<1>}	O(CN[5]O)	124.9790	0.000	1	123.7625	1.968	17	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|Si<4>,1|H<1>,2|C<4>}	O(CN[5]O)	124.2600	0.000	1	123.7625	1.968	17	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	O(CN[5]O)	123.5702	1.626	12	123.7625	1.968	17	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]N)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]N)(COO){3|H<1>}	O(CN[5]O)	123.3150	0.000	1	123.3150	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO){3|H<1>}	O(CN[5]O)	121.2940	0.000	1	121.2940	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO){2|H<1>}	O(CN[5]O)	120.3660	0.000	1	120.3660	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(COO){2|H<1>}	O(CN[5]O)	124.5460	0.000	1	124.5460	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO){2|H<1>}	O(CN[5]O)	124.4290	0.000	1	124.4290	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO){1|C<3>,1|N<3>,3|H<1>}	O(CN[5]O)	123.5120	0.641	2	123.5120	0.410	2	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CN[5]O)	121.4790	0.000	1	121.8495	0.275	2	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,2|C<2>}	O(CN[5]O)	122.2200	0.000	1	121.8495	0.275	2	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(COO){3|H<1>}	O(CN[5]O)	124.2900	0.000	1	124.2900	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	O(CN[5]O)	120.7920	0.000	1	123.1901	2.837	7	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(CN[5]O)	123.6330	1.706	4	123.1901	2.837	7	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,3|H<1>}	O(CN[5]O)	124.3860	0.000	1	123.1901	2.837	7	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|N<2>,2|H<1>}	O(CN[5]O)	122.6210	0.000	1	123.1901	2.837	7	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<4>,2|H<1>}	O(CN[5]O)	126.0140	0.000	1	126.0140	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]N)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]N)(COO){2|H<1>}	O(CN[5]O)	123.7460	0.000	1	123.7460	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(CN[5]O)	123.4900	0.000	1	123.4900	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO){1|O<2>,2|C<3>,3|H<1>}	O(CN[5]O)	124.4050	0.000	1	124.4050	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO){2|H<1>}	O(CN[5]O)	121.4110	0.000	1	121.4110	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO){2|C<3>}	O(CN[5]O)	124.8820	0.000	1	124.8820	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){3|H<1>}	O(CN[5]O)	126.9690	0.000	1	126.9690	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO){2|H<1>}	O(CN[5]O)	125.7220	0.000	1	125.7220	0.000	1	123.6955	3.041	48	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CN[5]O)	122.4370	0.000	1	122.4370	0.000	1	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]C[5]H)(N[5]C[5,5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]C[5]H)(N[5]C[5,5]C)(COO){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	O(CN[5]O)	124.6490	0.000	1	124.6490	0.000	1	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO){1|C<3>,3|H<1>}	O(CN[5]O)	121.8770	0.000	1	121.8770	0.000	1	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){1|C<4>,3|H<1>}	O(CN[5]O)	125.3540	0.000	1	123.6387	4.089	3	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){1|O<2>,3|H<1>}	O(CN[5]O)	124.1530	0.000	1	123.6387	4.089	3	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){2|C<3>,2|H<1>}	O(CN[5]O)	121.4090	0.000	1	123.6387	4.089	3	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CN[5]O)	122.4450	0.000	1	122.6647	0.661	3	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){2|C<4>,2|H<1>}	O(CN[5]O)	121.9840	0.000	1	122.6647	0.661	3	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){4|H<1>}	O(CN[5]O)	123.5650	0.000	1	122.6647	0.661	3	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO){1|H<1>,1|O<2>,5|C<3>}	O(CN[5]O)	122.8280	0.000	1	122.8280	0.000	1	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|H<1>,2|C<3>}	O(CN[5]O)	120.4650	0.000	1	122.2930	6.683	2	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|S<2>,2|C<3>}	O(CN[5]O)	124.1210	0.000	1	122.2930	6.683	2	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO){5|C<3>}	O(CN[5]O)	121.3950	0.000	1	121.3950	0.000	1	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]CC)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]CC)(N[5]C[5]C)(COO){1|C<3>}	O(CN[5]O)	121.0920	0.000	1	121.0920	0.000	1	122.6981	2.155	14	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS)	O(CN[5]S)	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS){2|H<1>}	O(CN[5]S)	119.2680	0.000	1	119.2680	0.000	1	119.8167	0.163	4	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(SC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS)	O(CN[5]S)	C(N[5]C[5]2)(SC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS){1|S<4>,2|H<1>}	O(CN[5]S)	119.9997	0.211	3	119.9997	0.044	3	119.8167	0.163	4	123.3628	3.052	107	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:C-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC)(O)	N[5](C[5]C[5]HH)2(CCO){2|H<1>}	O(CN[5]C)	123.5920	0.000	1	122.3455	0.697	4	122.3455	0.697	4	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:C-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	121.9300	0.099	3	122.3455	0.697	4	122.3455	0.697	4	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:N-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NC[6a])(O)	N[5](C[5]C[5]HH)2(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a])(O)	N[5](C[5]C[5]HH)2(CNO){4|H<1>}	O(CN[5]N)	122.4580	0.000	1	122.4580	0.000	1	122.4580	0.000	1	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:	C-3:	C(N[5]C[3,5]2)(OC)(O)	N[5](C[3,5]C[3,5]C[3]H)2(COO)	O(CN[5]O)	C(N[5]C[3,5]2)(OC)(O)	N[5](C[3,5]C[3,5]C[3]H)2(COO){2|C<3>,4|H<1>}	O(CN[5]O)	124.1660	0.000	1	124.1660	0.000	1	124.1660	0.000	1	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[3x5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){1|S<4>,2|C<4>,3|C<3>,3|H<1>}	O(CN[5]O)	123.3900	0.000	1	124.5437	1.076	3	124.5437	1.076	3	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[3x5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	O(CN[5]O)	125.1205	0.394	2	124.5437	1.076	3	124.5437	1.076	3	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[4,5]C[5])(OC)(O)	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[4,5]C[5])(OC)(O)	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	O(CN[5]O)	121.5710	0.238	2	121.5710	0.056	2	121.5710	0.056	2	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	O(CN[5]O)	122.9790	2.584	2	122.9790	6.676	2	122.4230	4.265	3	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	O(CN[5]O)	121.3110	0.000	1	121.3110	0.000	1	122.4230	4.265	3	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	O(CN[5]O)	124.6570	0.000	1	124.6570	0.000	1	124.6570	0.000	1	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CN[5]O)	124.9100	0.000	1	124.9100	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CN[5]O)	123.7880	0.000	1	123.7880	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(CN[5]O)	123.3540	0.000	1	123.3540	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO){1|C<2>,1|C<3>,1|O<2>,4|H<1>}	O(CN[5]O)	124.6900	0.000	1	124.6900	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,2|H<1>,4|C<4>}	O(CN[5]O)	123.5920	0.000	1	123.9120	0.115	4	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|C<4>,3|H<1>,3|O<2>}	O(CN[5]O)	124.1990	0.000	1	123.9120	0.115	4	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,3|C<4>}	O(CN[5]O)	123.6450	0.000	1	123.9120	0.115	4	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,4|H<1>}	O(CN[5]O)	124.2120	0.000	1	123.9120	0.115	4	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CN[5]O)	123.1640	0.000	1	123.1640	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO){1|F<1>,2|H<1>,3|C<3>}	O(CN[5]O)	120.0660	0.000	1	120.0660	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CN[5]O)	123.0210	0.000	1	122.7420	1.036	3	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|N<2>,2|C<3>,3|H<1>}	O(CN[5]O)	123.5910	0.000	1	122.7420	1.036	3	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){2|H<1>,4|C<3>}	O(CN[5]O)	121.6140	0.000	1	122.7420	1.036	3	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|Br<1>,2|H<1>,3|C<3>}	O(CN[5]O)	122.6880	0.000	1	123.5390	0.648	5	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CN[5]O)	123.6635	0.313	2	123.5390	0.648	5	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CN[5]O)	124.7230	0.000	1	123.5390	0.648	5	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){2|H<1>,4|C<3>}	O(CN[5]O)	122.9570	0.000	1	123.5390	0.648	5	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CN[5]O)	123.8455	0.730	2	123.8455	0.534	2	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CN[5]O)	123.2690	0.165	2	123.2690	0.027	2	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CN[5]O)	122.4680	0.000	1	122.4680	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	O(CN[5]O)	123.6980	0.000	1	123.6980	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	O(CN[5]O)	123.6833	0.571	3	123.6833	0.326	3	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CN[5]O)	123.5370	0.000	1	123.5370	0.000	1	123.4473	0.945	28	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO){1|N<2>,1|O<2>,2|C<4>,3|H<1>}	O(CN[5]O)	123.2550	0.000	1	123.2550	0.000	1	123.8017	2.708	3	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CN[5]O)	122.4990	0.000	1	124.0750	4.968	2	123.8017	2.708	3	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CN[5]O)	125.6510	0.000	1	124.0750	4.968	2	123.8017	2.708	3	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(CN[5]O)	124.5340	0.000	1	124.5340	0.000	1	124.5340	0.000	1	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CN[5]O)	123.2140	0.000	1	123.2140	0.000	1	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CN[5]O)	123.0030	0.000	1	123.0030	0.000	1	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO){1|I<1>,1|O<2>,2|C<4>,3|H<1>}	O(CN[5]O)	123.1790	0.000	1	123.1790	0.000	1	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){1|O<2>,2|C<3>,4|H<1>}	O(CN[5]O)	123.5530	0.000	1	123.4020	0.046	2	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){2|C<4>,5|H<1>}	O(CN[5]O)	123.2510	0.000	1	123.4020	0.046	2	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CN[5]O)	125.1540	0.000	1	124.9950	0.281	4	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){2|C<4>,5|H<1>}	O(CN[5]O)	125.5310	0.000	1	124.9950	0.281	4	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|C<4>,4|H<1>}	O(CN[5]O)	124.2680	0.000	1	124.9950	0.281	4	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|O<2>,4|H<1>}	O(CN[5]O)	125.0270	0.000	1	124.9950	0.281	4	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO){2|C<3>,2|C<4>,5|H<1>}	O(CN[5]O)	125.9750	0.427	2	125.9750	0.182	2	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(COO){2|C<4>,3|H<1>}	O(CN[5]O)	123.9910	0.000	1	123.9910	0.000	1	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){2|N<3>,2|O<1>,4|H<1>}	O(CN[5]O)	121.9480	0.000	1	121.7520	0.077	2	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){3|C<4>,7|H<1>}	O(CN[5]O)	121.5560	0.000	1	121.7520	0.077	2	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC[6])(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC[6])(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CN[5]O)	123.5960	0.038	2	123.5960	0.001	2	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(CN[5]O)	123.8710	0.000	1	123.8710	0.000	1	123.9228	1.641	17	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,6]S[5])(OC)(O)	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO)	O(CN[5]O)	C(N[5]C[5,6]S[5])(OC)(O)	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO){1|H<1>,2|C<4>}	O(CN[5]O)	122.6880	0.397	2	122.6880	0.158	2	122.6880	0.158	2	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]B[5]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]B[5]C[5]H)(C[5]C[5]HH)(COO){2|O<2>,4|H<1>}	O(CN[5]O)	122.1290	0.000	1	122.1290	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO){1|C<4>,2|H<1>}	O(CN[5]O)	123.8590	0.000	1	123.8590	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CN[5]O)	124.4710	0.000	1	124.4710	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3]C[5]H)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3]C[5]H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CN[5]O)	123.2330	0.000	1	123.2330	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO){1|Cl<1>,1|O<2>,2|C<4>}	O(CN[5]O)	123.5690	0.000	1	123.5690	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(COO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CN[5]O)	124.2290	0.000	1	124.2290	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO){1|F<1>,3|C<4>}	O(CN[5]O)	123.8450	0.000	1	123.8450	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO){1|H<1>,1|N<3>,2|C<4>}	O(CN[5]O)	123.8450	0.000	1	123.8450	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CN[5]O)	121.8870	0.000	1	121.8870	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)2(COO){2|H<1>,2|O<2>}	O(CN[5]O)	125.2390	0.000	1	125.2390	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(COO){1|C<4>,3|H<1>,3|O<2>}	O(CN[5]O)	125.1370	0.000	1	125.1370	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CN[5]O)	123.9150	0.000	1	123.9150	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]HH)2(COO){1|C<3>,1|N<3>}	O(CN[5]O)	123.8940	0.520	2	123.8940	0.271	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CN[5]O)	123.6380	0.000	1	123.6380	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CN[5]O)	125.5825	0.894	2	125.5825	0.800	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HH)2(COO){2|C<4>,2|H<1>}	O(CN[5]O)	124.6920	0.000	1	124.6920	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>}	O(CN[5]O)	123.7060	0.000	1	123.7060	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6a]CH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6a]CH)2(COO){2|C<3>}	O(CN[5]O)	123.2410	0.000	1	123.2410	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CN[5]O)	125.3650	0.882	2	125.3650	0.779	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CN[5]O)	125.3340	0.396	2	124.0780	1.327	8	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,5|H<1>}	O(CN[5]O)	124.5770	0.000	1	124.0780	1.327	8	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<4>,1|N<3>,5|H<1>}	O(CN[5]O)	123.4972	1.141	4	124.0780	1.327	8	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){2|N<3>,4|H<1>}	O(CN[5]O)	123.3900	0.000	1	124.0780	1.327	8	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO){1|C<3>,1|O<2>,3|H<1>}	O(CN[5]O)	124.3730	0.000	1	125.1005	1.059	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CN[5]O)	125.8280	0.000	1	125.1005	1.059	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	O(CN[5]O)	123.2370	0.000	1	123.2370	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO){4|H<1>}	O(CN[5]O)	125.0600	0.000	1	125.0600	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO){4|H<1>}	O(CN[5]O)	125.4720	0.000	1	125.4720	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CN[5]O)	123.7360	0.106	2	123.7555	1.088	4	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){1|H<1>,1|O<2>,2|C<4>}	O(CN[5]O)	125.0500	0.000	1	123.7555	1.088	4	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){2|H<1>}	O(CN[5]O)	122.5000	0.000	1	123.7555	1.088	4	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COO){2|H<1>}	O(CN[5]O)	125.4810	0.000	1	125.4810	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO){1|O<1>}	O(CN[5]O)	122.1760	0.000	1	122.1760	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CN[5]O)	124.3780	0.000	1	124.1326	1.084	59	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|C<3>,3|H<1>}	O(CN[5]O)	122.9655	0.367	2	124.1326	1.084	59	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|F<1>,1|O<2>,2|H<1>}	O(CN[5]O)	123.9153	0.292	3	124.1326	1.084	59	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|O<2>,3|H<1>}	O(CN[5]O)	123.4107	0.391	9	124.1326	1.084	59	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|F<1>,2|H<1>}	O(CN[5]O)	123.7680	0.544	3	124.1326	1.084	59	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|H<1>,2|O<2>}	O(CN[5]O)	125.3455	0.592	2	124.1326	1.084	59	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	O(CN[5]O)	124.3354	1.122	39	124.1326	1.084	59	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	O(CN[5]O)	122.6620	0.000	1	122.6620	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO){1|C<4>,1|O<1>}	O(CN[5]O)	124.8890	0.178	2	124.8890	0.032	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){1|C<4>,1|H<1>}	O(CN[5]O)	125.1265	0.521	2	123.9101	0.840	23	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	O(CN[5]O)	123.7943	0.865	21	123.9101	0.840	23	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO){1|O<1>}	O(CN[5]O)	125.6790	0.000	1	124.7147	0.711	3	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO){2|H<1>}	O(CN[5]O)	124.2325	0.163	2	124.7147	0.711	3	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	O(CN[5]O)	123.2650	0.302	3	123.2650	0.091	3	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){1|O<1>,2|H<1>}	O(CN[5]O)	122.5710	0.000	1	122.7955	0.101	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){2|H<1>}	O(CN[5]O)	123.0200	0.000	1	122.7955	0.101	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|C<4>,1|O<2>,2|H<1>}	O(CN[5]O)	124.6420	1.334	2	124.7570	0.618	8	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	O(CN[5]O)	124.7082	0.756	5	124.7570	0.618	8	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){4|H<1>}	O(CN[5]O)	125.2310	0.000	1	124.7570	0.618	8	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CN[5]O)	124.0700	0.559	2	124.0700	0.312	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO){2|Br<1>,2|H<1>}	O(CN[5]O)	124.5070	0.000	1	124.5070	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CH)(COO){1|C<3>,1|H<1>}	O(CN[5]O)	123.1720	0.000	1	123.1720	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO){2|H<1>}	O(CN[5]O)	124.4580	0.000	1	124.4580	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|C<4>,1|O<2>,2|H<1>}	O(CN[5]O)	123.5815	0.254	2	123.7690	0.404	6	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|H<1>,1|O<2>,2|C<4>}	O(CN[5]O)	124.4960	0.000	1	123.7690	0.404	6	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|N<4>,3|H<1>}	O(CN[5]O)	124.2690	0.000	1	123.7690	0.404	6	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|P<4>,3|H<1>}	O(CN[5]O)	122.7340	0.000	1	123.7690	0.404	6	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|S<4>,3|H<1>}	O(CN[5]O)	123.9520	0.000	1	123.7690	0.404	6	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO){4|H<1>}	O(CN[5]O)	124.4230	0.000	1	124.4230	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	O(CN[5]O)	123.2800	0.158	2	123.2800	0.025	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CN[5]O)	124.3010	0.639	2	124.3010	0.409	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,3|C<4>}	O(CN[5]O)	123.5380	0.000	1	123.7731	0.144	10	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	O(CN[5]O)	123.4230	0.000	1	123.7731	0.144	10	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|H<1>}	O(CN[5]O)	123.3750	0.000	1	123.7731	0.144	10	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>,2|O<2>}	O(CN[5]O)	124.2340	0.000	1	123.7731	0.144	10	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	O(CN[5]O)	124.0350	0.000	1	123.7731	0.144	10	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	O(CN[5]O)	123.7655	0.317	2	123.7731	0.144	10	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	O(CN[5]O)	123.8650	0.525	3	123.7731	0.144	10	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO){1|H<1>,5|C<3>}	O(CN[5]O)	123.4010	0.000	1	123.4010	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){1|O<1>,2|C<3>}	O(CN[5]O)	123.8010	0.000	1	124.0945	0.172	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CN[5]O)	124.3880	0.000	1	124.0945	0.172	2	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CN[5]O)	122.9157	0.864	9	122.9157	0.747	9	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC[5])(O)	N[5](C[5]C[5]HH)2(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC[5])(O)	N[5](C[5]C[5]HH)2(COO){4|H<1>}	O(CN[5]O)	126.1150	0.000	1	126.1150	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	O(CN[5]O)	124.1710	0.000	1	124.1710	0.000	1	124.0203	1.001	182	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	O(CN[5]O)	123.5605	0.159	2	123.5605	0.025	2	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]O)	123.8580	0.000	1	123.8580	0.000	1	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	O(CN[5]O)	122.2460	0.000	1	122.2460	0.000	1	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO){1|H<1>,2|C<4>}	O(CN[5]O)	123.1730	0.000	1	123.1730	0.000	1	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO){1|C<3>,1|C<4>}	O(CN[5]O)	123.0310	0.109	2	122.6693	0.239	4	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO){1|C<4>,1|H<1>}	O(CN[5]O)	122.3075	0.428	2	122.6693	0.239	4	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5]O)	122.3670	0.000	1	122.7233	0.143	4	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	O(CN[5]O)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|H<1>,1|P<4>,2|C<3>}	O(CN[5]O)	122.8420	0.360	3	122.7233	0.143	4	122.9206	0.316	13	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:S-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COS)	O(CN[5]S)	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COS){2|H<1>}	O(CN[5]S)	123.9740	0.000	1	123.9740	0.000	1	123.9740	0.000	1	123.8278	1.184	262	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	5:2:3:	3:	N[5]-3:O-2:O-1:	P[5]-5:N[5]-2:C-3:	C-3:	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]C[6a]O[5]OO)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]C[6a]O[5]OO)(N[5]C[5])(COO){1|O<2>,2|C<3>}	O(CN[5]O)	123.6145	1.043	2	123.6145	1.088	2	123.7603	1.293	10	123.7603	1.293	10	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	5:2:3:	3:	N[5]-3:O-2:O-1:	P[5]-5:N[5]-2:C-3:	C-3:	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]N[5a]O[5]OO)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]N[5a]O[5]OO)(N[5]C[5])(COO){1|C<3>,1|N<2>,1|O<2>}	O(CN[5]O)	124.3280	0.000	1	124.2237	0.066	3	123.7603	1.293	10	123.7603	1.293	10	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	5:2:3:	3:	N[5]-3:O-2:O-1:	P[5]-5:N[5]-2:C-3:	C-3:	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]N[5a]O[5]OO)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]N[5a]O[5]OO)(N[5]C[5])(COO){1|O<2>,2|C<3>}	O(CN[5]O)	124.1715	0.342	2	124.2237	0.066	3	123.7603	1.293	10	123.7603	1.293	10	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	5:2:3:	3:	N[5]-3:O-2:O-1:	P[5]-5:N[5]-2:C-3:	C-3:	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]O[5]ClOO)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]O[5]ClOO)(N[5]C[5])(COO){1|O<2>}	O(CN[5]O)	122.5330	0.000	1	122.5330	0.000	1	123.7603	1.293	10	123.7603	1.293	10	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:2:1:	5:2:3:	3:	N[5]-3:O-2:O-1:	P[5]-5:N[5]-2:C-3:	C-3:	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]O[5]NOO)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]N[5]P[5])(OC)(O)	N[5](P[5]O[5]NOO)(N[5]C[5])(COO){1|O<2>}	O(CN[5]O)	123.7925	1.656	4	123.7925	2.741	4	123.7603	1.293	10	123.7603	1.293	10	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:2:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:N[5]-2:C-3:	C-3:	C(N[5]C[5,6a]N[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]N[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5]C)	116.5690	1.182	3	116.5690	1.396	3	116.5690	1.396	3	116.5690	1.396	3	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O){1|H<1>,2|C<4>}	O(CC[5a]N[5])	119.3180	0.000	1	119.3180	0.000	1	119.3180	0.000	1	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Rh)(C[5]C[5]H)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Rh)(C[5]C[5]H)(CC[5a]O){2|H<1>}	O(CC[5a]N[5])	115.8980	0.000	1	115.8980	0.000	1	117.4090	4.566	2	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[5a]O){1|C<4>,1|H<1>}	O(CC[5a]N[5])	118.9200	0.000	1	118.9200	0.000	1	117.4090	4.566	2	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O){1|Cd<5>,2|N<3>,3|C<3>}	O(CC[6]N[5])	121.4250	0.000	1	121.4250	0.000	1	121.4250	0.000	1	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:S[5]-3:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]S[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]S[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]O)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]N[5])	122.4220	0.318	2	122.4220	0.101	2	122.4220	0.101	2	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	O(CC[6a]N[5])	117.8660	1.157	2	117.8660	1.338	2	118.8422	1.047	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O){1|C<2>,1|O<1>}	O(CC[6a]N[5])	119.8880	0.000	1	119.8880	0.000	1	118.8422	1.047	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O){2|C<4>}	O(CC[6a]N[5])	118.5360	0.000	1	118.5360	0.000	1	118.8422	1.047	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	O(CC[6a]N[5])	119.2630	0.000	1	119.4485	0.069	2	118.8422	1.047	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){3|H<1>}	O(CC[6a]N[5])	119.6340	0.000	1	119.4485	0.069	2	118.8422	1.047	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CCH)(O)	N[5](N[5]C[5]Re)(C[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CCH)(O)	N[5](N[5]C[5]Re)(C[5]C[5]H)(CCO){1|C<3>,1|H<1>}	O(CN[5]C)	115.3970	0.000	1	115.3970	0.000	1	115.3970	0.000	1	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6a]N[5])	119.9120	0.000	1	119.9880	0.012	2	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(CC[6a]N[5])	120.0640	0.000	1	119.9880	0.012	2	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O){1|P<4>,2|C<3>,2|H<1>}	O(CC[6a]N[5])	120.4370	0.000	1	120.4370	0.000	1	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]N[5])	120.3150	0.000	1	119.7965	0.169	4	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]N[5])	119.7470	0.240	2	119.7965	0.169	4	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]N[5])	119.3770	0.000	1	119.7965	0.169	4	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]N[5])	117.0970	0.000	1	117.0970	0.000	1	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ir)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Ir)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]N[5])	118.2470	0.000	1	118.2470	0.000	1	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Pd)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]N[5])	118.5010	0.000	1	118.5010	0.000	1	119.3444	1.147	10	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:N[5,6]-3:C-3:	C-3:	C(N[5]C[5,6a]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(CC[6a]O){2|H<1>,5|C<3>}	O(CC[6a]N[5])	117.6220	0.000	1	117.6220	0.000	1	117.6220	0.000	1	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]N[5])	120.9710	0.000	1	120.9710	0.000	1	119.7247	0.435	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(CC[6a]N[5])	119.6440	0.000	2	119.4754	0.077	5	119.7247	0.435	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	O(CC[6a]N[5])	119.3630	0.327	3	119.4754	0.077	5	119.7247	0.435	6	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]N[5])	118.3050	0.972	3	118.3050	0.945	3	118.3050	0.945	3	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(NCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5,6a]C[5])(NCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CNO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5]N)	119.8350	0.000	1	119.8350	0.000	1	120.3556	0.072	7	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(NC[6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CNO)	O(CN[5]N)	C(N[5]C[5,6a]C[5])(NC[6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CNO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]N)	120.4423	0.151	6	120.4423	0.023	6	120.3556	0.072	7	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(NIrH)(O)	N[5](N[5]C[5]Ir)(C[5]C[5]C)(CNO)	O(CN[5]N)	C(N[5]C[5]N[5])(NIrH)(O)	N[5](N[5]C[5]Ir)(C[5]C[5]C)(CNO){1|C<4>,1|H<1>}	O(CN[5]N)	117.4020	0.293	3	117.4020	0.086	3	117.4020	0.086	3	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]O)2(CN[5]O)	O(CN[5]2)	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]O)2(CN[5]O){4|H<1>}	O(CN[5]2)	123.1470	0.008	2	123.1470	0.000	2	123.1470	0.000	2	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[6]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O)	O(CN[5]N[6])	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O){1|C<4>,1|H<1>}	O(CN[5]N[6])	116.5310	0.000	1	116.5310	0.000	1	116.5310	0.000	1	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[6]-3:O-1:	C[5]-3:S[5]-3:C-3:	C-3:	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	O(CN[5]N[6])	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	O(CN[5]N[6])	118.1600	0.523	2	118.1600	0.274	2	118.1600	0.274	2	119.3130	2.940	48	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(CC[6a]N[5])	122.2090	0.000	1	122.2090	0.000	1	122.3606	4.821	5	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]N[5])	119.3610	0.000	1	119.3610	0.000	1	122.3606	4.821	5	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]N[5])	121.2730	0.000	1	123.4110	3.476	3	122.3606	4.821	5	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){2|C<3>,3|H<1>}	O(CC[6a]N[5])	124.4800	0.308	2	123.4110	3.476	3	122.3606	4.821	5	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[6a]N[5])	119.2560	0.000	1	119.2560	0.000	1	119.2560	0.000	1	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CBrC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CBrC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	124.7970	0.000	1	124.7970	0.000	1	123.2027	4.580	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	124.6620	0.093	2	124.6620	0.009	2	123.2027	4.580	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	121.2350	0.000	1	121.2350	0.000	1	123.2027	4.580	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	123.5380	1.263	3	123.5380	1.596	3	123.2027	4.580	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	118.3420	0.000	1	118.3420	0.000	1	123.2027	4.580	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CNO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CNO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	O(CN[5]C)	122.7330	0.000	1	122.7330	0.000	1	123.2027	4.580	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(COO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(COO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(CCO){3|H<1>,4|C<3>}	O(CN[5]C)	124.9820	0.000	1	124.9820	0.000	1	123.2027	4.580	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5a]-3:O-1:	C[5,6a]-3:Si[5]-4:C-3:	C-3:	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]O[5]CC)(CC[5a]O)	O(CC[5a]N[5])	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]O[5]CC)(CC[5a]O){1|H<1>,2|C<3>}	O(CC[5a]N[5])	127.9800	0.000	1	127.9800	0.000	1	127.9800	0.000	1	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(CC[6a]N[5])	120.5310	0.000	1	119.6887	2.194	7	120.0181	1.567	11	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(CC[6a]N[5])	120.8475	2.386	2	119.6887	2.194	7	120.0181	1.567	11	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,2|C<2>,2|C<3>,2|C<4>}	O(CC[6a]N[5])	118.8988	0.725	4	119.6887	2.194	7	120.0181	1.567	11	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]N[5])	120.5787	0.456	3	120.5787	0.208	3	120.0181	1.567	11	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[6a]O){1|H<1>,2|C<4>,3|C<3>}	O(CC[6a]N[5])	120.6420	0.000	1	120.6420	0.000	1	120.0181	1.567	11	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]O){2|C<3>,3|H<1>}	O(CC[6a]N[5])	122.7320	0.000	1	122.7320	0.000	1	121.7779	0.592	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){2|C<3>,3|H<1>}	O(CC[6a]N[5])	121.6040	0.932	4	121.6040	0.869	4	121.7779	0.592	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O){1|H<1>,1|O<1>,6|C<3>}	O(CC[6a]N[5])	121.1160	0.000	1	121.1160	0.000	1	121.7779	0.592	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){2|H<1>,5|C<3>}	O(CC[6a]N[5])	121.9960	0.722	3	121.8787	0.403	4	121.7779	0.592	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){3|H<1>,4|C<3>}	O(CC[6a]N[5])	121.5270	0.000	1	121.8787	0.403	4	121.7779	0.592	10	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6a]N[5])	118.0220	0.000	1	118.0220	0.000	1	118.0220	0.000	1	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(CC[6a]N[5])	118.3970	0.570	2	119.1263	1.758	3	120.0065	3.840	6	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[5])	120.5850	0.000	1	119.1263	1.758	3	120.0065	3.840	6	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){3|H<1>,4|C<4>}	O(CC[6a]N[5])	123.5780	0.000	1	123.5780	0.000	1	120.0065	3.840	6	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]N[5])	119.5410	0.414	2	119.5410	0.172	2	120.0065	3.840	6	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5a]-3:O-1:	C[5,6a]-3:Si[5]-4:C-3:	C-3:	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]C[6a]2O[5])(CN[5a]O)	O(CN[5a]N[5])	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(Si[5]C[6a]2O[5])(CN[5a]O){1|H<1>,6|C<3>}	O(CN[5a]N[5])	129.8220	0.000	1	129.8220	0.000	1	129.8220	0.000	1	121.6723	6.638	46	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]O){1|C<4>,2|H<1>}	O(CC[5a]N[5])	119.9130	0.000	1	119.9130	0.000	1	119.9130	0.000	1	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(C[6a]C[6a,6a]2)(N[5]C[5]O[5])(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]2)(N[5]C[5]O[5])(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O){1|O<2>,3|H<1>}	O(CC[6a]N[5])	121.5970	0.000	1	121.5970	0.000	1	121.5970	0.000	1	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CCH)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CCH)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){1|O<2>,2|C<3>,2|H<1>}	O(CN[5]C)	118.4340	0.140	2	118.4340	0.020	2	118.6347	0.072	4	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CCH)(O)	N[5](C[5]N[5,6]CH)(N[5]C[5,6])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CCH)(O)	N[5](C[5]N[5,6]CH)(N[5]C[5,6])(CCO){2|C<3>}	O(CN[5]C)	118.9680	0.000	1	118.9680	0.000	1	118.6347	0.072	4	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	118.7030	0.000	1	118.7030	0.000	1	118.6347	0.072	4	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6,6]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5,5,6,6]N[5])(C[6a]C[6a]N[6a])(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5,6,6]N[5])(C[6a]C[6a]N[6a])(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(N[5]C[5])(CC[6a]O){1|C<4>,1|H<1>,6|C<3>}	O(CC[6a]N[5])	120.4490	0.000	1	120.4490	0.000	1	120.4490	0.000	1	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O){5|C<3>}	O(CC[6a]N[5])	119.9080	0.000	1	119.9080	0.000	1	119.9080	0.000	1	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,6])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,6])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	O(CC[6a]N[5])	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]N[5])	116.9650	0.000	1	116.9650	0.000	1	118.8062	2.788	12	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]N[5])	116.8060	0.000	1	116.8060	0.000	1	118.8062	2.788	12	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	O(CC[6a]N[5])	118.0100	1.102	3	118.0100	1.214	3	118.8062	2.788	12	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]N[5])	119.1915	1.477	4	119.1915	2.180	4	118.8062	2.788	12	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]N[5])	121.2310	0.000	1	119.9355	3.357	2	118.8062	2.788	12	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]N[5])	118.6400	0.000	1	119.9355	3.357	2	118.8062	2.788	12	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O){1|N<3>}	O(CC[6a]N[5])	121.2370	0.000	1	121.2370	0.000	1	118.8062	2.788	12	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]N[5])	120.5380	0.000	1	120.5380	0.000	1	120.5080	0.237	3	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O){1|O<2>,3|H<1>}	O(CC[6a]N[5])	120.4930	0.687	2	120.4930	0.472	2	120.5080	0.237	3	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(NC[6a]H)(O)	N[5](C[5]N[5,6]C[5]H)(N[5]C[5,6])(CNO)	O(CN[5]N)	C(N[5]C[5]N[5])(NC[6a]H)(O)	N[5](C[5]N[5,6]C[5]H)(N[5]C[5,6])(CNO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]N)	120.3000	0.000	1	120.3000	0.000	1	120.0340	0.157	4	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNO)	O(CN[5]N)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]N)	119.7150	0.000	1	119.7150	0.000	1	120.0340	0.157	4	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	O(CN[5]N)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]N)	120.4450	0.000	1	120.0605	0.296	2	120.0340	0.157	4	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	O(CN[5]N)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){2|H<1>,3|C<3>}	O(CN[5]N)	119.6760	0.000	1	120.0605	0.296	2	120.0340	0.157	4	119.3662	1.885	28	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O){2|H<1>}	O(CC[5a]N[5])	121.1530	0.000	1	121.1530	0.000	1	120.3340	0.552	3	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O){2|H<1>}	O(CC[5a]N[5])	119.9245	0.312	2	119.9245	0.097	2	120.3340	0.552	3	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(CC[6]N[5])	121.0870	0.000	1	121.0870	0.000	1	121.2710	0.068	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O){2|H<1>}	O(CC[6]N[5])	121.4550	0.000	1	121.4550	0.000	1	121.2710	0.068	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	119.1060	0.334	2	119.1060	0.111	2	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O){1|C<4>,1|N<3>,1|O<1>}	O(CC[6a]N[5])	119.3360	0.000	1	119.3360	0.000	1	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	118.9150	0.000	1	118.9150	0.000	1	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]N[5])	119.5960	0.000	2	119.2600	0.157	5	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	119.0360	0.353	3	119.2600	0.157	5	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|C<4>,3|H<1>}	O(CC[6a]N[5])	117.5400	0.000	1	119.0103	1.918	3	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>}	O(CC[6a]N[5])	119.2010	0.000	1	119.0103	1.918	3	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[6a]N[5])	120.2900	0.000	1	119.0103	1.918	3	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]N[5])	119.4450	0.000	1	119.4450	0.000	1	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	119.1234	0.236	5	119.1234	0.056	5	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	119.3010	0.255	2	119.3010	0.065	2	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	118.3260	0.267	3	118.3260	0.071	3	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	119.3747	0.725	3	119.3747	0.525	3	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	118.1567	1.140	3	118.1567	1.299	3	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O){1|H<1>,2|N<2>,3|C<3>}	O(CC[6a]N[5])	119.0710	0.000	1	119.0710	0.000	1	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.5850	0.000	1	122.5850	0.000	1	119.1189	0.864	31	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.8240	0.806	4	118.8240	0.649	4	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.3570	0.000	1	119.3570	0.000	1	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO){1|C<3>,1|N<2>}	O(CN[5]C)	117.9590	0.000	1	117.9590	0.000	1	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	O(CN[5]C)	118.1370	0.540	2	118.1352	0.101	4	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.1335	0.104	2	118.1352	0.101	4	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.5430	0.000	1	119.5430	0.000	1	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	118.5930	0.000	1	118.5930	0.000	1	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	O(CN[5]C)	118.1125	0.337	2	118.1125	0.114	2	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.8580	0.000	1	118.8580	0.000	1	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]O)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]O)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	122.8885	0.390	2	122.8885	0.152	2	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CNO)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CNO)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO){1|C<4>,2|H<1>}	O(CN[5]C)	120.8400	0.000	1	120.8400	0.000	1	119.1661	2.472	18	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	S[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]S[5])(CCH)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO)	O(CN[5]C)	C(N[5]C[5]S[5])(CCH)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO){2|C<3>}	O(CN[5]C)	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O){8|C<3>}	O(CC[6a]N[5])	119.5460	0.000	1	119.5460	0.000	1	119.5460	0.000	1	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:N[5,6]-3:C-3:	C-3:	C(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6,6]C[6]C)(N[5,6]C[5,6]C[6,6])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6,6]C[6]C)(N[5,6]C[5,6]C[6,6])(CC[6a]O){4|C<4>,6|H<1>}	O(CC[6a]N[5])	121.8660	0.000	2	121.8660	0.000	2	121.8660	0.000	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]N[5])	122.1260	0.000	1	122.1260	0.000	1	121.2790	1.435	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]N[5])	120.4320	0.000	1	120.4320	0.000	1	121.2790	1.435	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[6a]-3:O-1:	S[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]S[5])(C[6a]C[6a]2)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]S[5])(C[6a]C[6a]2)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	O(CC[6a]N[5])	118.6715	0.675	2	118.6715	0.456	2	118.6715	0.456	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(CN[5]N)	119.4140	0.000	1	119.4140	0.000	1	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO){2|C<4>}	O(CN[5]N)	118.1550	0.000	1	118.1550	0.000	1	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO){1|C<3>,1|H<1>}	O(CN[5]N)	118.7090	0.000	1	118.7090	0.000	1	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO){1|C<3>,2|H<1>}	O(CN[5]N)	119.5800	0.641	4	119.5800	0.412	4	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(CN[5]N)	119.7010	0.000	1	119.7010	0.000	1	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO){1|C<3>,2|H<1>}	O(CN[5]N)	119.4650	0.000	1	119.4650	0.000	1	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	O(CN[5]N)	118.7700	0.025	2	118.7700	0.001	2	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(CN[5]N)	119.5920	0.000	1	119.5920	0.000	1	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO){2|H<1>}	O(CN[5]N)	122.1310	0.000	1	122.1310	0.000	1	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	O(CN[5]N)	121.2195	0.387	2	121.2195	0.150	2	119.6977	1.230	15	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	S[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]S[5])(NCH)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	O(CN[5]N)	C(N[5]C[5]S[5])(NCH)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(CN[5]N)	117.8050	0.000	1	117.8050	0.000	1	117.5990	0.549	3	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	S[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]S[5])(NC[6]H)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	O(CN[5]N)	C(N[5]C[5]S[5])(NC[6]H)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(CN[5]N)	116.7770	0.000	1	116.7770	0.000	1	117.5990	0.549	3	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N-3:O-1:	S[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]S[5])(NC[6a]H)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	O(CN[5]N)	C(N[5]C[5]S[5])(NC[6a]H)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(CN[5]N)	118.2150	0.000	1	118.2150	0.000	1	117.5990	0.549	3	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	O(CN[5]2)	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){3|H<1>}	O(CN[5]2)	124.5500	0.000	1	124.7615	0.089	2	124.7615	0.089	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	O(CN[5]2)	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){4|H<1>}	O(CN[5]2)	124.9730	0.000	1	124.7615	0.089	2	124.7615	0.089	2	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:3:3:	3:	N[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	O(CN[5]N[6])	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	O(CN[5]N[6])	120.3450	0.000	1	120.3450	0.000	1	120.3450	0.000	1	119.5104	2.412	83	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[4]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	O(CC[4]N[5])	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	O(CC[4]N[5])	118.3195	0.400	2	118.3195	0.160	2	118.3195	0.160	2	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	O(CC[5a]N[5])	121.8560	0.000	1	121.8560	0.000	1	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	O(CC[5a]N[5])	119.4550	0.000	1	119.4550	0.000	1	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){1|C<3>,2|H<1>}	O(CC[5a]N[5])	121.5530	0.392	2	121.3813	0.165	3	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	O(CC[5a]N[5])	121.0380	0.000	1	121.3813	0.165	3	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	O(CC[5a]N[5])	120.0967	1.454	3	120.0967	2.113	3	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O){2|H<1>,4|C<3>}	O(CC[5a]N[5])	121.4835	0.449	2	121.4835	0.202	2	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O){2|C<3>,4|H<1>}	O(CC[5a]N[5])	122.8270	0.000	1	122.8270	0.000	1	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	O(CC[5a]N[5])	118.7680	0.000	1	118.7680	0.000	1	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	O(CC[5a]N[5])	121.3030	0.066	2	121.3030	0.004	2	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	O(CC[5a]N[5])	121.6140	0.000	1	121.6140	0.000	1	120.9685	1.436	15	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	O(CC[6]N[5])	121.3720	1.363	2	121.3720	1.859	2	122.4483	4.405	3	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]N[5])	124.6010	0.000	1	124.6010	0.000	1	122.4483	4.405	3	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[5])	119.6300	0.000	1	119.6300	0.000	1	119.6300	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[5])	122.0970	0.000	1	122.0970	0.000	1	122.0970	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	O(CC[6a]N[5])	121.2604	0.343	7	121.2604	0.118	7	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	121.5010	0.141	2	121.5010	0.020	2	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	O(CC[6a]N[5])	122.3532	0.348	11	122.3532	0.121	11	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.6190	0.000	2	122.6190	0.000	2	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|O<2>,5|H<1>}	O(CC[6a]N[5])	123.1880	1.430	2	123.1880	2.044	2	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[6a]N[5])	120.8940	0.000	1	120.8940	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]N[5])	120.9330	0.000	1	120.9330	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O){1|C<4>,3|H<1>,3|O<2>}	O(CC[6a]N[5])	121.7740	0.180	2	121.7740	0.032	2	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5a]HH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5a]HH)2(CC[6a]O){1|C<3>,1|N<3>}	O(CC[6a]N[5])	121.4870	0.000	1	121.4870	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	O(CC[6a]N[5])	121.2640	0.000	1	121.2640	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]HH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]HH)2(CC[6a]O){2|C<3>}	O(CC[6a]N[5])	122.8780	0.000	1	122.8780	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O){2|N<3>,4|H<1>}	O(CC[6a]N[5])	121.5395	1.801	2	121.5395	3.244	2	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	120.5880	0.000	1	120.5880	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	121.3910	0.000	1	121.3910	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[6a]N[5])	120.9460	0.000	1	121.1006	1.361	55	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	O(CC[6a]N[5])	121.3390	0.726	6	121.1006	1.361	55	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[6a]N[5])	121.7960	0.000	1	121.1006	1.361	55	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[6a]N[5])	121.2130	0.754	2	121.1006	1.361	55	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	121.0518	1.255	45	121.1006	1.361	55	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	122.9510	0.000	1	122.9510	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.2175	0.404	2	122.2175	0.163	2	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.7245	0.329	4	122.7245	0.108	4	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	123.2680	0.000	1	122.4483	2.089	7	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.3117	1.533	6	122.4483	2.089	7	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HN)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HN)2(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.2600	0.000	1	122.2600	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O){1|N<3>,2|H<1>,3|C<3>}	O(CC[6a]N[5])	120.6920	0.000	1	120.6920	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]N[5])	122.5640	0.532	2	122.2225	1.681	6	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|Cl<1>,2|C<3>,3|H<1>}	O(CC[6a]N[5])	120.0670	0.000	1	122.2225	1.681	6	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]N[5])	122.7133	1.122	3	122.2225	1.681	6	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]N[5])	119.0720	0.800	2	120.0627	0.883	6	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]N[5])	120.8105	0.759	2	120.0627	0.883	6	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]N[5])	120.3220	0.000	1	120.0627	0.883	6	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	O(CC[6a]N[5])	120.2890	0.000	1	120.0627	0.883	6	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]N[5])	121.4170	0.000	1	121.7057	0.486	3	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]N[5])	121.8500	0.921	2	121.7057	0.486	3	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	O(CC[6a]N[5])	119.9610	0.000	1	119.9610	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,3|C<4>}	O(CC[6a]N[5])	124.5570	0.000	1	124.5570	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.7130	0.000	1	122.7130	0.000	1	121.5351	1.479	124	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	120.7850	0.000	1	120.7850	0.000	1	120.7850	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5]S[5])(CCH)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5]S[5])(CCH)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CN[5]C)	120.1947	0.574	4	120.1947	0.329	4	120.0970	0.295	5	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,5]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5]S[5])(CCH)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5]S[5])(CCH)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	119.7060	0.000	1	119.7060	0.000	1	120.0970	0.295	5	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6]2)(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)2(CCO)	O(CN[5]C)	C(N[5]C[5,6]2)(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)2(CCO){4|O<2>,6|H<1>}	O(CN[5]C)	121.1610	0.000	1	121.1610	0.000	1	121.1610	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CN[5]C)	117.9480	0.000	1	117.9480	0.000	1	120.0360	3.324	3	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CN[5]C)	120.8470	0.000	1	121.0800	0.109	2	120.0360	3.324	3	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|O<2>,2|C<3>,4|H<1>}	O(CN[5]C)	121.3130	0.000	1	121.0800	0.109	2	120.0360	3.324	3	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	120.4750	0.523	2	120.4750	0.274	2	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CCO){4|H<1>}	O(CN[5]C)	120.8110	0.000	1	120.8110	0.000	1	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)2(CCO){2|C<4>}	O(CN[5]C)	121.3500	0.000	1	121.2255	0.031	2	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	121.1010	0.000	1	121.2255	0.031	2	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)2(CCO){4|C<3>,4|H<1>}	O(CN[5]C)	120.2600	0.000	1	120.2600	0.000	1	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	121.2625	0.794	2	121.2625	0.631	2	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCN)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCN)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	123.6960	0.000	1	123.6960	0.000	1	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCO)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCO)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	124.4920	0.000	1	124.4920	0.000	1	121.5185	2.120	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[5a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	O(CC[5a]N[5])	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	O(CC[5a]N[5])	119.6965	0.332	2	119.6965	0.110	2	119.6965	0.110	2	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[3x5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O){5|C<4>,5|H<1>}	O(CC[6a]N[5])	122.6650	0.652	2	122.6650	0.425	2	122.6650	0.425	2	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[4,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	O(CC[6a]N[5])	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[5])	120.7973	0.569	7	120.7973	0.324	7	120.7973	0.324	7	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,1|I<1>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6a]N[5])	119.7810	0.000	1	119.7810	0.000	1	121.3424	2.312	5	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O){1|O<2>,2|C<3>,3|H<1>}	O(CC[6a]N[5])	121.4790	0.000	1	121.4790	0.000	1	121.3424	2.312	5	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]N[5])	120.1080	0.000	1	120.1080	0.000	1	121.3424	2.312	5	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	O(CC[6a]N[5])	122.6720	1.317	2	122.6720	1.734	2	121.3424	2.312	5	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O){1|O<2>,2|C<4>,4|H<1>}	O(CC[6a]N[5])	121.3250	0.690	2	121.3250	0.476	2	121.4296	2.510	7	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(CC[6a]N[5])	120.3100	0.000	1	120.3100	0.000	1	121.4296	2.510	7	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O(CC[6a]N[5])	121.6940	0.000	1	121.6940	0.000	1	121.4296	2.510	7	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]N[5])	120.3885	1.081	2	120.3885	1.169	2	121.4296	2.510	7	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O){1|S<2>,3|C<4>,6|H<1>}	O(CC[6a]N[5])	124.5760	0.000	1	124.5760	0.000	1	121.4296	2.510	7	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(NCH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO)	O(CN[5]N)	C(N[5]C[5,5]C[5])(NCH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(CN[5]N)	120.1865	0.497	2	120.1865	0.247	2	120.1865	0.247	2	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(NC[6a]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5,6]C[5])(NC[6a]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO){2|C<4>,5|H<1>}	O(CN[5]N)	120.7250	0.000	1	120.7250	0.000	1	120.7250	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	O(CN[5]N)	121.9545	0.278	2	121.9545	0.077	2	121.6905	1.159	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	O(CN[5]N)	121.4640	0.000	1	121.4640	0.000	1	121.6905	1.159	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO){4|H<1>}	O(CN[5]N)	122.6840	0.000	1	122.6840	0.000	1	121.6905	1.159	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)2(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)2(CNO){4|H<1>}	O(CN[5]N)	121.4620	0.173	2	121.4620	0.030	2	121.6905	1.159	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO){2|C<3>,2|C<4>,2|H<1>}	O(CN[5]N)	121.4895	0.582	2	121.4895	0.339	2	121.6905	1.159	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	O(CN[5]N)	119.4080	0.000	1	119.4080	0.000	1	121.6905	1.159	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){2|C<4>,2|H<1>}	O(CN[5]N)	123.5370	0.000	1	123.5370	0.000	1	121.6905	1.159	10	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	S[5]-4:S[5]-4:C-3:	C-3:	C(N[5]S[5]2)(NCC)(O)	N[5](S[5]C[5,6a]OO)2(CNO)	O(CN[5]N)	C(N[5]S[5]2)(NCC)(O)	N[5](S[5]C[5,6a]OO)2(CNO){2|C<3>}	O(CN[5]N)	120.1260	0.000	1	120.1260	0.000	1	120.1260	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O)	O(CN[5a]N[5])	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O){1|C<3>,2|H<1>}	O(CN[5a]N[5])	123.3990	0.000	1	123.3990	0.000	1	123.3990	0.000	1	121.3543	1.678	205	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:2:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:N[5]-2:C-3:	C-3:	C(N[5]C[5,6a]N[5])(CCHN)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]N[5])(CCHN)(O)	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5]C)	118.5440	0.000	1	118.5440	0.000	1	118.5440	0.000	1	119.0695	2.487	4	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CCHH)(O)	N[5](C[5]S[5]S)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CCHH)(O)	N[5](C[5]S[5]S)(N[5]C[5])(CCO){1|C<4>}	O(CN[5]C)	120.3080	0.556	2	120.3080	0.309	2	120.3080	0.309	2	119.0695	2.487	4	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(N[5]Se[5]C[5])(CCHH)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCO)	O(CN[5]C)	C(N[5]Se[5]C[5])(CCHH)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCO){2|C<3>}	O(CN[5]C)	117.1180	0.000	1	117.1180	0.000	1	117.1180	0.000	1	119.0695	2.487	4	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,6]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]N[6])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]N[6])(CCO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	O(CN[5]C)	119.0620	0.000	1	119.0620	0.000	1	119.0620	0.000	1	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]C)	118.9920	0.362	2	118.9920	0.131	2	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]C)	119.2288	0.629	17	119.2288	0.396	17	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]C)	118.8200	0.100	2	119.2542	0.515	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]C)	119.0667	0.463	3	119.2542	0.515	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	119.3843	0.813	11	119.2542	0.515	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]C)	118.6470	0.000	1	119.0059	0.319	10	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	119.0458	0.584	9	119.0059	0.319	10	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CN[5]C)	119.5475	0.766	2	119.5475	0.586	2	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]C)	119.0667	0.602	4	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	119.1550	0.000	1	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,1|N<2>,2|C<3>}	O(CN[5]C)	119.4080	0.000	1	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,1|O<2>,3|C<3>}	O(CN[5]C)	118.8450	0.000	1	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	119.0790	0.107	2	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,3|C<3>}	O(CN[5]C)	119.2908	0.346	5	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){2|C<3>,3|H<1>}	O(CN[5]C)	119.0000	0.000	1	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	119.1790	0.000	1	119.1541	0.127	16	119.1835	0.328	63	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,5a]O)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,5a]O)2(CCO){2|C<3>}	O(CN[5]C)	119.4130	0.000	1	119.4130	0.000	1	119.4130	0.000	1	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<3>,3|H<1>}	O(CN[5]C)	119.0020	0.000	1	119.2678	1.743	5	119.2678	1.743	5	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	O(CN[5]C)	118.9463	1.594	3	119.2678	1.743	5	119.2678	1.743	5	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){2|C<4>,2|H<1>}	O(CN[5]C)	120.4980	0.000	1	119.2678	1.743	5	119.2678	1.743	5	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O)	O(CC[5]N[5])	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O){2|C<4>,2|H<1>}	O(CC[5]N[5])	120.2935	0.210	2	120.2935	0.044	2	120.2935	0.044	2	119.2217	0.420	72	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO){3|H<1>,4|C<3>}	O(CN[5]C)	119.7760	0.000	1	119.7760	0.000	1	119.7760	0.000	1	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[4,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[4,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[4]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[4,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[4]H)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]C)	120.9863	1.018	3	120.9863	1.037	3	120.6658	1.102	4	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[4,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[4,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[4]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[4,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]O[4]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]C)	119.7040	0.000	1	119.7040	0.000	1	120.6658	1.102	4	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,5,6]-4:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CCO){2|C<3>,3|C<4>,3|H<1>}	O(CN[5]C)	121.9960	0.000	1	121.9960	0.000	1	121.9960	0.000	1	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCO){1|F<1>,1|H<1>,2|C<4>,3|C<3>}	O(CN[5]C)	125.3580	0.000	1	125.3580	0.000	1	121.8254	6.981	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO){1|H<1>,2|C<3>,3|C<4>}	O(CN[5]C)	123.6460	0.000	1	123.6460	0.000	1	121.8254	6.981	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(CCO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(CN[5]C)	119.1080	0.000	1	119.1080	0.000	1	121.8254	6.981	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCO){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	O(CN[5]C)	119.7100	0.000	1	119.7100	0.000	1	121.8254	6.981	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5]C)	121.3050	0.000	1	121.3050	0.000	1	121.8254	6.981	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO){1|I<1>,2|C<3>,2|C<4>,3|H<1>}	O(CN[5]C)	121.5640	0.000	1	121.5955	0.131	4	121.4476	0.207	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO){1|P<4>,2|C<3>,2|C<4>,3|H<1>}	O(CN[5]C)	121.1230	0.000	1	121.5955	0.131	4	121.4476	0.207	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO){2|C<3>,3|C<4>,3|H<1>}	O(CN[5]C)	121.8475	0.202	2	121.5955	0.131	4	121.4476	0.207	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CN[5]C)	120.8560	0.000	1	120.8560	0.000	1	121.4476	0.207	5	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CCO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CN[5]C)	118.5000	0.000	1	118.5000	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	119.5270	0.000	1	119.5270	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CCO){1|Cu<4>,1|C<4>,1|H<1>,2|C<3>}	O(CN[5]C)	119.2405	0.892	4	119.2405	0.795	4	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCCF)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCF)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	124.1130	0.000	1	124.1130	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<3>,3|H<1>}	O(CN[5]C)	123.2230	0.000	1	123.2230	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	119.7348	1.048	9	119.7348	1.099	9	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCCO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCCO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){2|C<3>,3|H<1>}	O(CN[5]C)	121.1405	0.179	2	121.1405	0.032	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCFH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCFH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	121.7220	0.263	2	121.7220	0.069	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCHH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCHH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	118.8632	0.975	4	118.8632	0.951	4	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCHN)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCHN)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	120.7260	0.214	2	120.7260	0.046	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	124.0290	0.000	1	124.0290	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<3>,3|H<1>}	O(CN[5]C)	122.3520	0.000	1	122.3520	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CClCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CClCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	120.3288	0.578	6	120.3288	0.334	6	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<3>,3|H<1>}	O(CN[5]C)	125.8620	0.000	1	125.8620	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CFHH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CFHH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	121.0575	0.210	2	121.0575	0.044	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]C)	121.5865	0.070	2	121.7120	0.050	3	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	121.9630	0.000	1	121.7120	0.050	3	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5]C)	118.0195	0.264	2	118.0195	0.070	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5]C)	121.0470	0.000	1	120.9897	0.008	3	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|H<1>,1|O<2>,3|C<3>}	O(CN[5]C)	120.8880	0.000	1	120.9897	0.008	3	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|O<2>,2|C<3>,2|H<1>}	O(CN[5]C)	121.0340	0.000	1	120.9897	0.008	3	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	120.9420	0.000	1	120.9140	0.002	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){1|N<3>,2|C<3>,2|H<1>}	O(CN[5]C)	120.8860	0.000	1	120.9140	0.002	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5]C)	121.6147	0.150	3	120.8567	1.606	6	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|H<1>,1|O<2>,3|C<3>}	O(CN[5]C)	120.8280	0.000	1	120.8567	1.606	6	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|O<2>,2|C<3>,2|H<1>}	O(CN[5]C)	119.7340	1.933	2	120.8567	1.606	6	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO){2|H<1>,5|C<3>}	O(CN[5]C)	121.1130	0.000	1	121.3950	0.159	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO){3|H<1>,4|C<3>}	O(CN[5]C)	121.6770	0.000	1	121.3950	0.159	2	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	O(CN[5]C)	120.5920	0.000	1	120.5920	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(CCO){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	O(CN[5]C)	120.7380	0.000	1	120.7380	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	118.9170	0.000	1	118.9170	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO){1|H<1>,4|C<3>}	O(CN[5]C)	121.4370	0.000	1	121.4370	0.000	1	120.5747	2.451	60	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[5]C[5]2Fe)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[5]O)	O(CC[5]N[5])	C(N[5]C[5,6a]C[5])(C[5]C[5]2Fe)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[5]O){2|C<3>,3|H<1>}	O(CC[5]N[5])	121.8480	0.000	1	121.8480	0.000	1	120.6780	2.738	2	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[5]O)	O(CC[5]N[5])	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[5]O){2|C<3>,2|H<1>}	O(CC[5]N[5])	119.5080	0.000	1	119.5080	0.000	1	120.6780	2.738	2	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[6]-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[6]O)	O(CC[6]N[5])	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[6]O){2|C<3>,2|H<1>}	O(CC[6]N[5])	120.6660	0.000	1	120.6660	0.000	1	120.6660	0.000	1	120.7254	2.461	79	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5,5]N[5])(CC3)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5,5]N[5])(CC3)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CCO){5|C<3>}	O(CN[5]C)	117.1250	0.000	1	117.1250	0.000	1	117.1250	0.000	1	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(CN[5]C)	119.5580	0.000	1	121.1912	0.614	8	121.1912	0.614	8	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,2|C<4>,4|H<1>}	O(CN[5]C)	121.2447	0.441	3	121.1912	0.614	8	121.1912	0.614	8	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,3|C<4>,3|H<1>}	O(CN[5]C)	121.5595	0.479	4	121.1912	0.614	8	121.1912	0.614	8	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	119.8630	0.188	5	119.8630	0.035	5	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5]C)	119.6000	0.000	1	119.6000	0.000	1	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]2H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]2H)(N[5]C[5])(CCO){1|Fe<10>,1|C<3>,2|C<4>,2|H<1>}	O(CN[5]C)	119.4820	0.000	1	119.4820	0.000	1	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO){1|C<3>,2|H<1>}	O(CN[5]C)	120.0150	0.000	1	119.3965	0.765	2	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO){3|H<1>}	O(CN[5]C)	118.7780	0.000	1	119.3965	0.765	2	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){1|O<2>,2|C<3>,2|H<1>}	O(CN[5]C)	119.5400	0.000	1	119.4232	0.084	5	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){1|S<2>,2|C<3>,2|H<1>}	O(CN[5]C)	118.9330	0.000	1	119.4232	0.084	5	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	119.5477	0.137	3	119.4232	0.084	5	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6]S[5]C)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6]S[5]C)(N[5]C[5])(CCO){1|H<1>,1|N<3>,2|C<4>}	O(CN[5]C)	119.9990	0.000	1	119.9990	0.000	1	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	120.0450	0.000	1	119.4624	0.358	47	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){1|N<2>,2|C<3>,2|H<1>}	O(CN[5]C)	119.5550	0.000	1	119.4624	0.358	47	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	119.4474	0.605	45	119.4624	0.358	47	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	119.6277	0.329	3	119.3204	0.292	5	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	118.8595	0.494	2	119.3204	0.292	5	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO){3|C<3>}	O(CN[5]C)	120.1293	0.595	6	120.1293	0.354	6	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	O(CN[5]C)	118.6100	0.171	3	118.6100	0.029	3	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	O(CN[5]C)	119.7515	0.384	2	119.7515	0.147	2	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	O(CN[5]C)	119.3917	0.252	3	119.3917	0.064	3	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]O[5]CC)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]O[5]CC)(N[5]C[5])(CCO){1|C<3>}	O(CN[5]C)	120.4810	0.000	1	120.4810	0.000	1	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	O(CN[5]C)	120.6543	0.714	3	120.6543	0.510	3	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CHHO)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CHHO)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	O(CN[5]C)	122.7050	0.000	1	122.7050	0.000	1	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CN[5a]HH)(O)	N[5](C[5]C[5]HH)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CN[5a]HH)(O)	N[5](C[5]C[5]HH)(N[5]C[5])(CCO){1|C<3>,2|H<1>}	O(CN[5]C)	121.5570	0.000	1	121.5570	0.000	1	119.6164	0.539	87	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:Se[5]-2:C-3:	C-3:	C(N[5]Se[5]C[5])(CH3)(O)	N[5](C[5]C[5,5,6]HH)(Se[5]C[5,5,6])(CCO)	O(CN[5]C)	C(N[5]Se[5]C[5])(CH3)(O)	N[5](C[5]C[5,5,6]HH)(Se[5]C[5,5,6])(CCO){1|H<1>,1|O<2>,2|C<4>}	O(CN[5]C)	120.8090	0.000	1	120.8090	0.000	1	120.8090	0.000	1	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C[6]-4:O-1:	C[5,6]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CC[6]O)	O(CC[6]N[5])	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CC[6]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]N[5])	118.7220	0.000	1	118.7220	0.000	1	118.7220	0.000	1	119.7226	0.802	98	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[4,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[4,5,6]C[5,6a])(CH3)(O)	N[5](C[4,5,6]C[4,5,6]O[4]O[6])(C[5,6a]C[5,6a]C[6a])(CCO)	O(CN[5]C)	C(N[5]C[4,5,6]C[5,6a])(CH3)(O)	N[5](C[4,5,6]C[4,5,6]O[4]O[6])(C[5,6a]C[5,6a]C[6a])(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CN[5]C)	121.1920	0.000	1	121.1920	0.000	1	121.1920	0.000	1	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[4,5]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[4,5])(CF3)(O)	N[5](C[4,5]C[4,5,5]C[6a]C[4])(C[5,6a]C[5,6a]C[6a])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[4,5])(CF3)(O)	N[5](C[4,5]C[4,5,5]C[6a]C[4])(C[5,6a]C[5,6a]C[6a])(CCO){2|C<4>,3|H<1>,4|C<3>}	O(CN[5]C)	124.6480	0.000	1	124.6480	0.000	1	123.3995	3.118	2	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[4,5]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[4,5])(CH3)(O)	N[5](C[4,5]C[4,5,5]C[4]H)(C[5,6a]C[5,6a]C[6a])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[4,5])(CH3)(O)	N[5](C[4,5]C[4,5,5]C[4]H)(C[5,6a]C[5,6a]C[6a])(CCO){2|C<3>,2|C<4>,3|H<1>}	O(CN[5]C)	122.1510	0.000	1	122.1510	0.000	1	123.3995	3.118	2	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5,6a]C[5,6a]C[6a])(CCO)	O(CN[5]C)	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5,6a]C[5,6a]C[6a])(CCO){1|C<4>,1|H<1>,8|C<3>}	O(CN[5]C)	119.2490	0.000	1	119.2490	0.000	1	119.2490	0.000	1	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5,6]C[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]C[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5]S)(CCO){3|H<1>,4|C<4>}	O(CN[5]C)	116.9100	0.000	1	116.9100	0.000	1	116.9100	0.000	1	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO){1|Br<1>,1|C<4>,2|H<1>,5|C<3>}	O(CN[5]C)	119.9550	0.000	1	120.0722	0.277	5	120.0722	0.277	5	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO){1|Br<1>,2|H<1>,6|C<3>}	O(CN[5]C)	120.1015	0.603	4	120.0722	0.277	5	120.0722	0.277	5	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(CCCH)(O)	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CCCH)(O)	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO){1|H<1>,2|C<4>}	O(CN[5]C)	117.4620	0.000	1	117.4620	0.000	1	118.5894	1.267	7	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	O(CN[5]C)	119.6340	0.000	1	119.6340	0.000	1	118.5894	1.267	7	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CN[5]C)	118.4770	0.000	1	118.4770	0.000	1	118.5894	1.267	7	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(CCO){1|C<4>,3|C<3>,3|H<1>}	O(CN[5]C)	118.9990	0.000	1	118.9990	0.000	1	118.5894	1.267	7	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO){1|C<4>,2|H<1>,2|O<2>}	O(CN[5]C)	117.2440	0.000	1	117.2440	0.000	1	118.5894	1.267	7	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	O(CN[5]C)	118.0130	0.000	1	118.0130	0.000	1	118.5894	1.267	7	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(CHHP)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CHHP)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|S<2>,4|H<1>}	O(CN[5]C)	120.2970	0.000	1	120.2970	0.000	1	118.5894	1.267	7	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(CCO){1|C<4>,2|H<1>,4|C<3>}	O(CN[5]C)	121.3900	0.000	1	121.3900	0.000	1	121.3900	0.000	1	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	O(CN[5]C)	117.4220	0.000	1	118.5735	2.652	2	118.5735	2.652	2	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|O<2>,2|C<4>,2|H<1>}	O(CN[5]C)	119.7250	0.000	1	118.5735	2.652	2	118.5735	2.652	2	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.6840	0.103	2	118.6840	0.011	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	O(CN[5]C)	118.4045	0.830	4	118.5360	1.004	37	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	O(CN[5]C)	118.4220	0.890	2	118.5360	1.004	37	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	O(CN[5]C)	118.7119	0.816	7	118.5360	1.004	37	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.5161	1.122	24	118.5360	1.004	37	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	O(CN[5]C)	117.7214	0.901	5	117.7214	0.812	5	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){1|C<3>,2|H<1>}	O(CN[5]C)	118.6155	2.656	4	118.3158	5.742	5	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){3|H<1>}	O(CN[5]C)	117.1170	0.000	1	118.3158	5.742	5	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.3092	0.110	4	118.3092	0.012	4	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	O(CN[5]C)	117.7083	0.219	4	117.7083	0.048	4	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	118.1560	0.000	1	118.1560	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	O(CN[5]C)	118.5330	0.000	1	118.6310	0.652	7	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.6473	0.883	6	118.6310	0.652	7	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	O(CN[5]C)	116.7475	0.457	2	116.7475	0.209	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	117.8470	0.640	7	117.8470	0.409	7	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	O(CN[5]C)	117.9510	0.000	1	117.9510	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	118.4370	0.843	3	118.4370	0.711	3	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	O(CN[5]C)	117.9350	0.000	1	118.0072	0.515	4	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	118.0313	0.877	3	118.0072	0.515	4	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|C<4>}	O(CN[5]C)	116.2410	0.000	1	116.2410	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){1|H<1>,1|O<2>}	O(CN[5]C)	120.2820	0.000	1	119.1817	0.909	3	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){4|H<1>}	O(CN[5]C)	118.6315	0.053	2	119.1817	0.909	3	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){3|H<1>}	O(CN[5]C)	118.3480	0.000	1	118.3480	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	O(CN[5]C)	118.1600	0.129	2	118.9270	0.514	5	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.4383	0.198	3	118.9270	0.514	5	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.2010	0.000	1	119.2010	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	118.8230	0.000	1	118.8230	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){1|C<4>,2|H<1>}	O(CN[5]C)	119.6900	0.000	1	119.6900	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	O(CN[5]C)	119.4287	0.298	3	119.4287	0.089	3	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(CCO){2|H<1>}	O(CN[5]C)	118.4140	0.000	1	118.4140	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCHS)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHS)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	119.0450	0.000	1	119.0450	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.1190	0.000	1	119.1190	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.7370	0.000	1	119.7370	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	117.9330	0.000	1	117.9330	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.2715	0.698	2	118.2715	0.487	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5]C)	118.6110	0.000	1	118.6110	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	117.3050	0.000	1	117.3050	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	O(CN[5]C)	118.5220	0.206	4	118.7875	0.341	10	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	O(CN[5]C)	119.5455	0.429	2	118.7875	0.341	10	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.6740	0.653	4	118.7875	0.341	10	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	117.0720	0.000	1	117.0720	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	O(CN[5]C)	117.2300	0.000	1	117.2300	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	118.5320	0.000	1	118.5320	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]FH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]FH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	120.2260	0.000	1	120.2260	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCO){1|C<4>,2|H<1>}	O(CN[5]C)	120.4390	0.000	1	120.4390	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO){1|H<1>,2|C<4>}	O(CN[5]C)	119.9710	0.000	1	119.9710	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N)(CCO){2|C<3>,2|H<1>,2|O<2>}	O(CN[5]C)	117.2340	0.000	1	117.2340	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCoCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCoCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	117.4610	0.000	1	117.4610	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO){2|C<3>}	O(CN[5]C)	118.4720	0.000	1	118.4720	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|C<4>,3|H<1>}	O(CN[5]C)	119.4170	0.000	1	120.0360	0.766	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|H<1>,2|C<3>}	O(CN[5]C)	120.6550	0.000	1	120.0360	0.766	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){2|H<1>,2|O<2>}	O(CN[5]C)	118.3090	0.000	1	118.3090	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	O(CN[5]C)	116.5015	0.658	4	116.5015	0.433	4	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CoH)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CoH)(C[5]N[5]O)(CCO){1|C<3>,1|H<1>}	O(CN[5]C)	118.2205	0.378	2	118.2205	0.143	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){3|H<1>}	O(CN[5]C)	118.4080	0.000	1	118.4080	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	O(CN[5]C)	118.4950	0.000	1	118.4950	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	O(CN[5]C)	116.4800	0.000	1	116.8855	0.329	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|O<1>}	O(CN[5]C)	117.2910	0.000	1	116.8855	0.329	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO){2|H<1>}	O(CN[5]C)	117.8690	0.000	1	117.8690	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	O(CN[5]C)	118.8815	0.448	2	118.8815	0.200	2	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>}	O(CN[5]C)	117.7500	0.000	1	117.7500	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5]C)	116.0110	0.000	1	116.0110	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	120.5710	0.000	1	120.5710	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	O(CN[5]C)	120.1750	0.000	1	120.1750	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	O(CN[5]C)	117.8960	0.000	1	117.8960	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	119.3370	0.000	1	119.3370	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CN[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CN[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	O(CN[5]C)	118.6160	0.000	1	118.6160	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CN[5]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CN[5]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	O(CN[5]C)	119.9620	0.000	1	119.9620	0.000	1	118.4079	1.167	150	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5]H)(CCO){1|O<1>,2|H<1>}	O(CN[5]C)	120.4460	0.000	1	120.4460	0.000	1	120.9035	0.419	2	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]P[5]H)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]P[5]H)(N[5]C[5]H)(CCO){1|Rh<6>,1|H<1>,4|C<3>}	O(CN[5]C)	121.3610	0.000	1	121.3610	0.000	1	120.9035	0.419	2	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	S[5]-4:N[5]-3:C-3:	C-3:	C(N[5]N[5]S[5])(CC[6a]HH)(O)	N[5](S[5]C[5]OO)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]N[5]S[5])(CC[6a]HH)(O)	N[5](S[5]C[5]OO)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	O(CN[5]C)	120.2460	0.000	1	120.2460	0.000	1	120.2460	0.000	1	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[3]-4:O-1:	C[5,5,6]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(CC[3]O)	O(CC[3]N[5])	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(CC[3]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O(CC[3]N[5])	123.7620	0.000	1	123.7620	0.000	1	123.7620	0.000	1	118.6217	1.785	174	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[4,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[4,5]C[5])(CF3)(O)	N[5](C[4,5]C[4,5]C[6a]C[4])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[4,5]C[5])(CF3)(O)	N[5](C[4,5]C[4,5]C[6a]C[4])(C[5]C[5]HH)(CCO){1|C<4>,2|C<3>,5|H<1>}	O(CN[5]C)	125.2470	0.000	1	125.2470	0.000	1	125.2470	0.000	1	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]C[5])(CF3)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]C[5])(CF3)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO){2|C<3>,3|C<4>,4|H<1>}	O(CN[5]C)	124.9220	0.000	1	124.9220	0.000	1	124.9220	0.000	1	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	119.7010	0.000	1	119.7010	0.000	1	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	118.5820	0.780	7	118.5820	0.608	7	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	118.9825	0.690	4	118.9825	0.477	4	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	120.1080	0.000	1	120.1080	0.000	1	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCHO)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHO)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	119.5940	0.252	3	119.5940	0.064	3	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	119.3720	0.000	1	119.3720	0.000	1	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	119.4670	0.000	1	119.0170	0.405	2	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|H<1>,4|C<4>}	O(CN[5]C)	118.5670	0.000	1	119.0170	0.405	2	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	117.8030	0.000	1	117.8030	0.000	1	118.9902	0.589	20	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	O(CN[5]C)	119.6970	0.419	4	119.6970	0.176	4	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,6|H<1>}	O(CN[5]C)	121.0250	0.000	1	121.0250	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CCHN)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CCHN)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	O(CN[5]C)	121.2495	0.861	2	121.2495	0.741	2	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,7|H<1>}	O(CN[5]C)	120.6730	0.000	1	120.9575	0.162	2	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|C<4>,2|C<3>,7|H<1>}	O(CN[5]C)	121.2420	0.000	1	120.9575	0.162	2	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CF3)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CF3)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){2|C<3>,2|C<4>,2|H<1>}	O(CN[5]C)	124.6790	0.000	1	124.6790	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CN[5]C)	119.4410	0.000	1	119.4410	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5,6a]C[5,6a]C)(C[5]C[5,6a]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5,6a]C[5,6a]C)(C[5]C[5,6a]HH)(CCO){4|C<3>}	O(CN[5]C)	121.5865	0.631	2	121.5865	0.399	2	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	O(CN[5]C)	119.2150	0.000	1	119.2150	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CN[5]C)	120.9480	0.000	1	120.9480	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCO){1|H<1>,1|N<3>,4|C<3>}	O(CN[5]C)	120.7900	0.000	1	120.7900	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CN[5]C)	119.9090	0.000	1	119.9090	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(CHHS)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO)	O(CN[5]C)	C(N[5]C[5,5]C[5])(CHHS)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO){1|C<4>,2|H<1>,4|C<3>}	O(CN[5]C)	120.5540	0.000	1	120.5540	0.000	1	120.7187	1.682	18	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CN[5]C)	121.5550	0.000	1	120.3240	1.929	5	120.4996	1.865	25	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	120.0162	1.393	4	120.3240	1.929	5	120.4996	1.865	25	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO){3|C<4>,7|H<1>}	O(CN[5]C)	119.7834	0.335	13	119.7834	0.112	13	120.4996	1.865	25	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CCHN)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CCHN)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	O(CN[5]C)	122.7583	1.361	4	122.7583	1.852	4	120.4996	1.865	25	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CN[5]C)	122.1240	0.000	1	122.1240	0.000	1	120.4996	1.865	25	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	O(CN[5]C)	120.2645	0.400	2	120.2645	0.160	2	120.4996	1.865	25	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CBrCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CBrCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	121.4690	0.000	1	121.4690	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	O(CN[5]C)	118.6102	0.263	6	118.6075	0.194	19	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	118.6062	0.512	13	118.6075	0.194	19	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO){1|Fe<10>,1|O<1>,2|C<4>}	O(CN[5]C)	118.2875	0.069	2	118.2875	0.005	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	O(CN[5]C)	117.2280	0.305	2	117.2280	0.093	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO){2|C<4>,2|H<1>}	O(CN[5]C)	118.1525	0.646	2	118.1525	0.417	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	120.6802	0.656	5	120.6802	0.430	5	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	O(CN[5]C)	119.4170	0.000	1	119.5173	0.324	3	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	119.5675	0.795	2	119.5173	0.324	3	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO){2|H<1>}	O(CN[5]C)	122.0590	0.000	1	122.0590	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	120.3110	0.000	1	120.3110	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,5]HH)2(CCO){1|C<3>,1|O<2>,2|H<1>}	O(CN[5]C)	120.0080	0.000	1	120.0080	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,6]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,6]HH)2(CCO){2|C<4>,2|H<1>}	O(CN[5]C)	121.4860	0.000	1	121.4860	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(CCO){4|H<1>}	O(CN[5]C)	119.2010	0.000	1	119.2010	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|H<1>,1|O<2>,2|C<4>}	O(CN[5]C)	120.5000	0.000	1	121.0639	0.821	8	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	O(CN[5]C)	121.1140	0.000	1	121.0639	0.821	8	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	121.1495	1.038	6	121.0639	0.821	8	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO){2|C<4>}	O(CN[5]C)	121.4760	0.000	2	121.4760	0.000	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)2(CCO){1|O<2>,3|H<1>}	O(CN[5]C)	121.0260	0.000	1	121.0260	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	O(CN[5]C)	121.1775	1.247	2	121.1775	1.554	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|O<2>}	O(CN[5]C)	120.2850	0.000	1	121.4147	1.020	94	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,3|H<1>}	O(CN[5]C)	121.3360	0.000	1	121.4147	1.020	94	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	O(CN[5]C)	121.7130	1.038	2	121.4147	1.020	94	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	121.4215	1.019	90	121.4147	1.020	94	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO){2|H<1>}	O(CN[5]C)	120.9590	0.000	1	120.9590	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	O(CN[5]C)	120.9455	0.159	4	120.9455	0.025	4	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	O(CN[5]C)	122.1805	2.075	2	122.1805	4.307	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,4|H<1>}	O(CN[5]C)	122.0010	0.132	2	122.3024	0.142	5	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO){1|N<2>,1|S<2>,4|H<1>}	O(CN[5]C)	122.5033	0.353	3	122.3024	0.142	5	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	O(CN[5]C)	122.1250	0.000	1	122.1250	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CN[5]C)	122.3580	0.000	1	122.3580	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	O(CN[5]C)	120.7295	0.134	2	120.7295	0.018	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	120.8437	1.631	3	120.8437	2.661	3	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	O(CN[5]C)	122.0550	0.000	1	122.0550	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO){2|H<1>}	O(CN[5]C)	122.1900	0.069	2	122.1900	0.005	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CN[5]C)	119.9790	0.537	2	119.9790	0.289	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[5]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[5]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CN[5]C)	121.2110	0.112	2	121.2110	0.012	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[5]HO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[5]HO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	O(CN[5]C)	121.1260	0.000	1	121.1260	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[6]CH)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6]CH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	120.5020	0.000	1	120.5020	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	119.3774	0.412	5	119.3774	0.170	5	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CC)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CC)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	118.1013	1.979	3	118.1013	3.915	3	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]CN)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]CN)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	120.8240	0.000	1	120.8240	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO){1|C<3>,1|C<4>,4|H<1>}	O(CN[5]C)	122.0670	0.000	1	122.0670	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	121.0440	0.000	1	121.0440	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO){2|H<1>,4|C<3>}	O(CN[5]C)	120.6700	0.000	1	120.6700	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CC)(CCO){1|C<4>,1|H<1>}	O(CN[5]C)	124.8720	0.000	1	124.8720	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	123.5900	0.000	1	123.5900	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CCl3)(O)	N[5](C[5]C[3x5,6]HP)(C[5]C[5,5,6]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCl3)(O)	N[5](C[5]C[3x5,6]HP)(C[5]C[5,5,6]HH)(CCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CN[5]C)	123.1760	0.308	2	123.1760	0.095	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CClHH)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CClHH)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO){2|H<1>,4|C<3>}	O(CN[5]C)	122.0860	0.000	1	122.0860	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[3,3x5]HH)(C[5]C[4x5,6]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[3,3x5]HH)(C[5]C[4x5,6]HH)(CCO){4|C<4>}	O(CN[5]C)	124.9740	0.000	1	124.9740	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5,5]C[3]H)(C[5]C[5,5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5,5]C[3]H)(C[5]C[5,5]HH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CN[5]C)	124.4740	0.000	1	124.4740	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	O(CN[5]C)	125.3395	0.221	2	124.8035	0.466	4	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|H<1>,2|O<2>}	O(CN[5]C)	124.2675	0.448	2	124.8035	0.466	4	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO){1|O<2>,2|H<1>}	O(CN[5]C)	120.1050	0.000	1	120.1050	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,5|H<1>}	O(CN[5]C)	121.2990	0.000	1	121.2990	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	O(CN[5]C)	119.6920	0.000	1	120.3105	0.765	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	120.9290	0.000	1	120.3105	0.765	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,3|H<1>}	O(CN[5]C)	120.4240	0.000	1	119.8041	0.271	25	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|N<2>,3|H<1>}	O(CN[5]C)	120.4750	0.270	2	119.8041	0.271	25	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	O(CN[5]C)	119.5369	0.314	17	119.8041	0.271	25	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|F<1>,2|H<1>}	O(CN[5]C)	119.7360	0.000	1	119.8041	0.271	25	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	120.4665	0.446	4	119.8041	0.271	25	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO){1|C<4>,1|H<1>}	O(CN[5]C)	122.2570	0.000	1	122.2570	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	O(CN[5]C)	120.3356	0.619	5	120.3356	0.383	5	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<3>,2|H<1>}	O(CN[5]C)	120.2550	0.583	2	120.2550	0.339	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO){2|C<4>}	O(CN[5]C)	120.8040	0.000	1	120.8040	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|N<3>,2|H<1>,3|C<3>}	O(CN[5]C)	119.4480	0.484	2	119.4480	0.234	2	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5]C)	119.6180	0.000	1	119.6180	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO){2|C<3>,2|H<1>}	O(CN[5]C)	121.5910	0.000	1	121.5910	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	121.9667	1.215	7	121.9667	1.475	7	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	122.8880	0.000	1	122.8880	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CHHS)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CHHS)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	123.2970	0.000	1	123.2970	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CMoCH)(O)	N[5](C[5]C[5]HH)2(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CMoCH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	O(CN[5]C)	120.3220	0.000	1	120.3220	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CN[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CN[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<4>,2|H<1>}	O(CN[5]C)	122.1430	0.000	1	122.1430	0.000	1	120.8839	2.360	250	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[3]-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O)	O(CC[3]N[5])	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O){3|C<4>,4|H<1>}	O(CC[3]N[5])	120.4610	0.000	1	120.4610	0.000	1	120.4610	0.000	1	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	O(CC[5]N[5])	119.2630	0.000	1	119.2630	0.000	1	119.6183	0.095	3	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	O(CC[5]N[5])	119.7960	0.025	2	119.7960	0.001	2	119.6183	0.095	3	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[6]-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O)	O(CC[6]N[5])	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O){3|C<4>,4|H<1>}	O(CC[6]N[5])	119.4990	0.000	1	119.4990	0.000	1	119.4990	0.000	1	120.7350	2.456	320	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	3:4:1:	5:2:3:	3:	N[5]-3:C-4:O-1:	Si[5,6]-5:N[5]-2:C-3:	C-3:	C(N[5]Si[5,6]N[5])(CH3)(O)	N[5](Si[5,6]N[6]2O[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]Si[5,6]N[5])(CH3)(O)	N[5](Si[5,6]N[6]2O[5]H)(N[5]C[5])(CCO){1|C<4>,4|C<3>}	O(CN[5]C)	120.2270	0.000	1	120.2270	0.000	1	120.2270	0.000	1	120.2270	0.000	1	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O)	O(CC[5,5,6]N[5])	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O){1|H<1>,2|C<3>,2|C<4>}	O(CC[5,5,6]N[5])	119.9005	0.957	2	119.9005	0.915	2	119.9005	0.915	2	119.1043	2.359	3	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O){2|C<4>,2|H<1>}	O(CC[5]N[5])	117.5120	0.000	1	117.5120	0.000	1	117.5120	0.000	1	119.1043	2.359	3	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	117.4970	0.513	3	117.4970	0.263	3	117.4970	0.263	3	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O(CC[3]N[5])	119.0800	0.000	1	119.0800	0.000	1	119.0800	0.000	1	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	118.8240	0.000	1	118.8240	0.000	1	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	O(CC[3]N[5])	118.0290	0.000	1	118.0290	0.000	1	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	117.6500	0.000	1	117.6500	0.000	1	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	O(CC[3]N[5])	117.6860	0.000	1	117.6860	0.000	1	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O){1|S<4>,2|H<1>}	O(CC[3]N[5])	117.6120	0.000	1	117.6120	0.000	1	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O){2|H<1>}	O(CC[3]N[5])	116.4460	0.000	1	116.4460	0.000	1	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	117.9472	0.440	6	117.9472	0.194	6	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O){2|H<1>}	O(CC[3]N[5])	119.1610	0.000	1	119.1610	0.000	1	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	117.5600	0.598	2	117.5600	0.358	2	117.8807	0.452	15	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[4,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O)	O(CC[4,6]N[5])	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O){2|H<1>}	O(CC[4,6]N[5])	119.1478	0.643	6	119.1478	0.413	6	119.1478	0.413	6	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[4]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O)	O(CC[4]N[5])	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O){1|C<3>,1|H<1>}	O(CC[4]N[5])	119.0280	0.000	1	119.0280	0.000	1	119.0280	0.000	1	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5,6]N[5])	116.8780	0.000	1	116.8780	0.000	1	116.8780	0.000	1	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	O(CC[5,6]N[5])	116.9620	0.000	1	116.9620	0.000	1	118.1847	0.459	6	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	O(CC[5,6]N[5])	118.9120	0.000	1	118.9120	0.000	1	118.1847	0.459	6	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	O(CC[5,6]N[5])	118.2990	0.000	1	118.2990	0.000	1	118.1847	0.459	6	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O){2|C<3>,2|H<1>}	O(CC[5,6]N[5])	118.6820	0.000	1	118.6820	0.000	1	118.1847	0.459	6	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|C<4>}	O(CC[5,6]N[5])	118.1650	0.000	1	118.1265	0.003	2	118.1847	0.459	6	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	O(CC[5,6]N[5])	118.0880	0.000	1	118.1265	0.003	2	118.1847	0.459	6	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(CC[5]N[5])	118.3040	0.000	1	118.3040	0.000	1	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(CC[5]N[5])	120.8500	0.000	1	120.8500	0.000	1	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(CC[5]N[5])	119.2500	0.000	1	119.2500	0.000	1	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(CC[5]N[5])	118.7300	0.000	1	118.7300	0.000	1	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(CC[5]N[5])	119.0940	0.000	1	119.0940	0.000	1	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O){2|C<3>,2|H<1>}	O(CC[5]N[5])	118.4355	1.498	2	118.4355	2.245	2	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(CC[5]N[5])	120.5030	0.000	1	120.5030	0.000	1	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(CC[5]N[5])	118.2530	0.000	1	118.2530	0.000	1	119.0950	1.209	9	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(CC[6]N[5])	117.5513	0.649	3	117.5513	0.421	3	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(CC[6]N[5])	115.7110	0.000	1	115.7110	0.000	1	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){1|H<1>}	O(CC[6]N[5])	117.3010	0.000	1	117.3010	0.000	1	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(CC[6]N[5])	118.0125	0.370	2	118.0125	0.137	2	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<3>}	O(CC[6]N[5])	118.8910	0.000	1	118.4344	0.211	5	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<4>}	O(CC[6]N[5])	118.1100	0.000	1	118.4344	0.211	5	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(CC[6]N[5])	118.3903	0.511	3	118.4344	0.211	5	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(CC[6]N[5])	118.5600	0.000	1	118.5600	0.000	1	117.8787	0.768	13	118.2538	0.928	55	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CN[5]C)	120.8570	0.000	1	120.8570	0.000	1	120.8570	0.000	1	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	O(CC[3]N[5])	122.0270	0.000	1	122.0270	0.000	1	121.3057	0.529	3	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[3]C[3]2N)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O)	O(CC[3]N[5])	C(C[3]C[3]2N)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	O(CC[3]N[5])	120.5730	0.000	1	120.5730	0.000	1	121.3057	0.529	3	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[3]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	O(CC[3]N[5])	121.3170	0.000	1	121.3170	0.000	1	121.3057	0.529	3	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[4,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O)	O(CC[4,6]N[5])	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O){4|H<1>}	O(CC[4,6]N[5])	120.8080	0.836	2	120.8080	0.699	2	120.3610	0.949	3	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[4,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[4,6]O)	O(CC[4,6]N[5])	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[4,6]O){4|H<1>}	O(CC[4,6]N[5])	119.4670	0.000	1	119.4670	0.000	1	120.3610	0.949	3	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	O(CC[5,5,6]N[5])	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	O(CC[5,5,6]N[5])	118.4910	0.000	1	118.4910	0.000	1	118.4910	0.000	1	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5,6]O){4|H<1>}	O(CC[5,6]N[5])	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O){4|H<1>}	O(CC[5]N[5])	121.1340	0.000	1	121.1340	0.000	1	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O){4|H<1>}	O(CC[5]N[5])	120.5270	0.000	1	120.5270	0.000	1	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	O(CC[5]N[5])	120.9580	0.000	1	120.9580	0.000	1	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	O(CC[5]N[5])	121.1153	0.621	4	121.1153	0.385	4	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	O(CC[5]N[5])	120.7140	0.000	1	120.7140	0.000	1	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O){3|C<3>,3|H<1>}	O(CC[5]N[5])	120.7690	0.000	1	120.7690	0.000	1	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O){2|C<3>,2|H<1>}	O(CC[5]N[5])	120.3910	0.000	1	120.3910	0.000	1	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){1|O<2>,3|H<1>}	O(CC[5]N[5])	121.3866	0.602	5	121.8592	0.490	21	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	O(CC[5]N[5])	122.0069	0.677	16	121.8592	0.490	21	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	O(CC[5]N[5])	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	O(CC[5]N[5])	120.4090	0.000	1	120.4090	0.000	1	121.5127	0.619	32	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[6,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)2(CC[6,6]O)	O(CC[6,6]N[5])	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)2(CC[6,6]O){4|C<3>,4|H<1>}	O(CC[6,6]N[5])	120.6380	0.000	1	120.6380	0.000	1	120.6380	0.000	1	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O){3|C<4>,4|H<1>}	O(CC[6]N[5])	120.1160	0.000	1	120.1160	0.000	1	120.1160	0.000	1	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O)	O(CC[6]N[5])	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O){4|H<1>}	O(CC[6]N[5])	121.1445	0.320	2	121.1445	0.103	2	121.0169	1.654	7	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O){4|H<1>}	O(CC[6]N[5])	118.5380	0.000	1	118.5380	0.000	1	121.0169	1.654	7	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]N[5])	121.4390	0.000	1	121.4390	0.000	1	121.0169	1.654	7	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	O(CC[6]N[5])	120.3960	0.000	1	120.3960	0.000	1	121.0169	1.654	7	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	4:3:1:	4:4:3:	3:	C[6]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O){4|H<1>}	O(CC[6]N[5])	122.2280	0.386	2	122.2280	0.149	2	121.0169	1.654	7	121.2227	0.959	50	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP2	C	N[5]	O	6:3:1:	3:4:4:	3:	C[5x3,5x5,20x6]-6:N[5]-3:O-1:	C-3:C[5]-4:C[5]-4:	C-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5]C[5]2)(O)	N[5](CC[5x3,5x5,20x6]O)(C[5]C[5]HH)2	O(CC[5x3,5x5,20x6]N[5])	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5]C[5]2)(O)	N[5](CC[5x3,5x5,20x6]O)(C[5]C[5]HH)2{4|H<1>}	O(CC[5x3,5x5,20x6]N[5])	119.2262	0.638	5	119.2262	0.407	5	119.2262	0.407	5	119.2262	0.407	5	121.1798	5.200	1882	121.2191	5.193	1926
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[3x5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	N[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(COO)	O(CN[5,5]O)	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	N[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,2|O<2>,5|H<1>}	O(CN[5,5]O)	124.4020	0.000	1	124.4020	0.000	1	124.4020	0.000	1	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	O(CN[5,5]O)	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|C<3>,4|H<1>}	O(CN[5,5]O)	124.2120	0.000	1	123.4228	0.603	4	123.4228	0.603	4	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	O(CN[5,5]O)	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|N<3>,4|H<1>}	O(CN[5,5]O)	123.1597	0.699	3	123.4228	0.603	4	123.4228	0.603	4	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,6]H)(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,6]H)(COO){1|H<1>,1|S<4>,2|C<3>,2|O<2>}	O(CN[5,5]O)	123.0080	0.000	1	123.0080	0.000	1	124.0744	1.274	7	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO){1|P<3>,2|C<3>,3|H<1>}	O(CN[5,5]O)	123.1260	0.000	1	123.1260	0.000	1	124.0744	1.274	7	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,7|H<1>}	O(CN[5,5]O)	125.2597	0.203	3	124.4774	1.198	5	124.0744	1.274	7	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|O<2>,7|H<1>}	O(CN[5,5]O)	123.0580	0.000	1	124.4774	1.198	5	124.0744	1.274	7	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	O(CN[5,5]O)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){6|H<1>}	O(CN[5,5]O)	123.5500	0.000	1	124.4774	1.198	5	124.0744	1.274	7	123.8845	0.984	12	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[6a]-3:O-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CC[6a]O)	O(CN[5,5]C[6a])	C(N[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CC[6a]O){1|C<4>,4|H<1>}	O(CN[5,5]C[6a])	122.1380	0.000	1	122.1380	0.000	1	122.1380	0.000	1	123.3994	0.815	5	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O)	O(CN[5,5]C[6a])	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	O(CN[5,5]C[6a])	123.6680	0.000	1	123.6680	0.000	1	123.7148	0.423	4	123.3994	0.815	5	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	O(CN[5,5]C[6a])	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	O(CN[5,5]C[6a])	122.9590	0.000	1	123.7303	0.634	3	123.7148	0.423	4	123.3994	0.815	5	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	O(CN[5,5]C[6a])	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	O(CN[5,5]C[6a])	124.1160	0.612	2	123.7303	0.634	3	123.7148	0.423	4	123.3994	0.815	5	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,5]	O	4:3:1:	4:4:3:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	O(CC[5,6]N[5,5])	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	O(CC[5,6]N[5,5])	122.7995	0.261	2	122.7995	0.068	2	122.7995	0.068	2	122.7995	0.068	2	123.6426	0.921	19	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:1:1:	4:4:3:	3:	N[5,6]-3:H-1:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(H)(O)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5]C[6]H)(CHO)	O(CN[5,6]H)	C(N[5,6]C[5,6]2)(H)(O)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5]C[6]H)(CHO){2|C<3>,2|C<4>,5|H<1>}	O(CN[5,6]H)	125.7490	0.000	1	125.7490	0.000	1	125.7490	0.000	1	125.7490	0.000	1	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:2:1:	4:2:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:O[5,6]-2:C-3:	C-3:	C(N[5,6]C[5,5,6]O[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]O[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(COO){1|C<4>,1|N<3>,4|H<1>}	O(CN[5,6]O)	121.4820	0.000	1	121.4820	0.000	1	124.3175	16.080	2	124.3175	16.080	2	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:2:1:	4:2:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:O[5,6]-2:C-3:	C-3:	C(N[5,6]C[5,5,6]O[5,6])(OC[6a])(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]O[5,6])(OC[6a])(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(COO){1|C<3>,4|H<1>}	O(CN[5,6]O)	127.1530	0.000	1	127.1530	0.000	1	124.3175	16.080	2	124.3175	16.080	2	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6,6]-4:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO){2|H<1>,4|C<3>}	O(CN[5,6]O)	124.2170	0.000	1	124.2170	0.000	1	124.2170	0.000	1	124.2127	0.122	3	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(COO)	O(CN[5,6]O)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(COO){1|C<3>,1|C<4>,7|H<1>}	O(CN[5,6]O)	123.8610	0.000	1	123.8610	0.000	1	124.2105	0.244	2	124.2127	0.122	3	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO)	O(CN[5,6]O)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<4>,8|H<1>}	O(CN[5,6]O)	124.5600	0.000	1	124.5600	0.000	1	124.2105	0.244	2	124.2127	0.122	3	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:3:1:	4:2:3:	3:	N[5,6]-3:C[6a]-3:O-1:	C[5,5,6]-4:O[5,6]-2:C-3:	C-3:	C(N[5,6]C[5,5,6]O[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CC[6a]O)	O(CN[5,6]C[6a])	C(N[5,6]C[5,5,6]O[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CC[6a]O){1|C<3>,1|C<4>,4|H<1>}	O(CN[5,6]C[6a])	118.9220	0.000	1	118.9220	0.000	1	118.9220	0.000	1	118.4970	0.341	3	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:3:1:	4:2:3:	3:	N[5,6]-3:N-3:O-1:	C[5,5,6]-4:O[5,6]-2:C-3:	C-3:	C(N[5,6]C[5,5,6]O[5,6])(NHH)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(O[5,6]C[5,5,6])(CNO)	O(CN[5,6]N)	C(N[5,6]C[5,5,6]O[5,6])(NHH)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(O[5,6]C[5,5,6])(CNO){1|C<3>,4|C<4>}	O(CN[5,6]N)	118.2845	0.641	2	118.2845	0.411	2	118.2845	0.411	2	118.4970	0.341	3	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[6a]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O)	O(CN[5,6]C[6a])	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O){1|N<3>,1|O<2>,3|C<4>,7|H<1>}	O(CN[5,6]C[6a])	123.1870	0.000	1	123.1870	0.000	1	123.1870	0.000	1	123.1870	0.000	1	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[3]-4:O-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	N[5,6](C[5,6]C[5]C[6]H)2(CC[3]O)	O(CN[5,6]C[3])	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	N[5,6](C[5,6]C[5]C[6]H)2(CC[3]O){1|N<4>,8|H<1>}	O(CN[5,6]C[3])	121.4780	0.000	1	121.4780	0.000	1	121.4780	0.000	1	121.4780	0.000	1	122.4707	9.255	11	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:1:1:	3:3:3:	3:	N[5]-3:H-1:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHO)	O(CN[5]H)	C(N[5]C[5]N[5])(H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHO){1|O<1>,3|C<3>}	O(CN[5]H)	123.8360	0.000	1	123.8360	0.000	1	123.8360	0.000	1	123.8360	0.000	1	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:2:3:	3:	N[5]-3:O-2:O-1:	N[5]-3:S[5]-2:C-3:	C-3:	C(N[5]N[5]S[5])(OC)(O)	N[5](N[5]C[5,6]C)(S[5]C[5])(COO)	O(CN[5]O)	C(N[5]N[5]S[5])(OC)(O)	N[5](N[5]C[5,6]C)(S[5]C[5])(COO){1|C<3>,1|C<4>,1|N<2>}	O(CN[5]O)	122.9640	0.000	1	122.9640	0.000	1	122.9640	0.000	1	122.9640	0.000	1	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5])(C[5]N[5]N)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5])(C[5]N[5]N)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CN[5]O)	124.7430	0.000	1	124.7430	0.000	1	124.7430	0.000	1	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CN[5]O)	120.7255	0.069	2	120.7255	0.005	2	120.7255	0.005	2	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO){1|S<2>,3|C<3>}	O(CN[5]O)	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]C)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]C)(N[5]C[5]C)(COO){1|H<1>,2|C<4>}	O(CN[5]O)	124.4210	0.000	1	124.4210	0.000	1	123.2138	0.488	6	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|H<1>,2|C<3>}	O(CN[5]O)	123.2333	0.258	3	123.0325	0.206	4	123.2138	0.488	6	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]H)(N[5]C[5]C)(COO){4|H<1>}	O(CN[5]O)	122.4300	0.000	1	123.0325	0.206	4	123.2138	0.488	6	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO){4|C<3>}	O(CN[5]O)	122.7320	0.000	1	122.7320	0.000	1	123.2138	0.488	6	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O-2:O-1:	N[5,5]-3:C[5]-3:C-3:	C-3:	C(N[5]N[5,5]C[5])(OC)(O)	N[5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5])(COO)	O(CN[5]O)	C(N[5]N[5,5]C[5])(OC)(O)	N[5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(CN[5]O)	121.1340	0.000	1	121.1340	0.000	1	121.1340	0.000	1	122.5281	2.038	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO){1|Br<1>,5|C<3>}	O(CN[5]O)	123.8790	0.000	1	123.8790	0.000	1	123.8790	0.000	1	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO){3|C<4>,4|C<3>,4|H<1>}	O(CN[5]O)	123.9370	0.167	2	123.9370	0.028	2	123.9370	0.028	2	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]O)	124.6460	0.000	1	124.6460	0.000	1	123.8788	0.612	6	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CN[5]O)	124.6830	0.000	1	124.6830	0.000	1	123.8788	0.612	6	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CN[5]O)	123.6220	0.000	1	123.6220	0.000	1	123.8788	0.612	6	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]NN)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]NN)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5]O)	124.0950	0.000	1	124.0950	0.000	1	123.8788	0.612	6	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CN[5]O)	122.5940	0.000	1	123.1135	0.540	2	123.8788	0.612	6	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO){2|H<1>,3|C<3>}	O(CN[5]O)	123.6330	0.000	1	123.1135	0.540	2	123.8788	0.612	6	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O-2:O-1:	N[5]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](N[5]C[5,5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](N[5]C[5,5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CN[5]O)	121.6340	0.000	1	121.6340	0.000	1	121.6340	0.000	1	123.6660	0.853	10	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO){1|O<2>,2|C<3>}	O(CN[5]O)	121.2045	0.419	2	121.2045	0.176	2	121.2045	0.176	2	121.6050	3.530	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO)	O(CN[5]O)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO){1|C<4>,1|O<2>,2|H<1>}	O(CN[5]O)	120.6960	0.000	1	120.6960	0.000	1	121.6940	4.342	9	121.6050	3.530	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	O(CN[5]O)	121.9050	2.380	4	122.3334	5.165	5	121.6940	4.342	9	121.6050	3.530	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	O(CN[5]O)	124.0470	0.000	1	122.3334	5.165	5	121.6940	4.342	9	121.6050	3.530	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]CH)(O[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]CH)(O[5]C[5])(COO){1|O<2>,3|H<1>}	O(CN[5]O)	119.7085	0.097	2	120.9610	4.711	3	121.6940	4.342	9	121.6050	3.530	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:2:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]CH)(O[5]C[5])(COO)	O(CN[5]O)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]CH)(O[5]C[5])(COO){4|H<1>}	O(CN[5]O)	123.4660	0.000	1	120.9610	4.711	3	121.6940	4.342	9	121.6050	3.530	11	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C-3:	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	O(CN[5]O)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	O(CN[5]O)	125.1600	0.000	1	125.1600	0.000	1	125.1600	0.000	1	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CN[5]O)	120.2510	0.000	1	120.2510	0.000	1	120.2510	0.000	1	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CN[5]O)	123.1940	0.201	2	123.1940	0.040	2	123.1940	0.040	2	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){2|C<4>}	O(CN[5]O)	122.4850	0.000	1	122.4850	0.000	1	123.5325	3.578	8	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){4|H<1>}	O(CN[5]O)	123.7910	0.092	2	123.7910	0.008	2	123.5325	3.578	8	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]S)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]S)(COO){1|C<3>,3|H<1>}	O(CN[5]O)	123.9870	0.000	1	123.9870	0.000	1	123.5325	3.578	8	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO){1|H<1>,3|C<3>}	O(CN[5]O)	124.9493	0.278	3	124.9493	0.077	3	123.5325	3.578	8	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	O(CN[5]O)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){3|C<3>}	O(CN[5]O)	119.3580	0.000	1	119.3580	0.000	1	123.5325	3.578	8	123.3383	3.480	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3,5,6]C[3]C)(C[5]C[5,6]HH)(COO)	O(CN[5]O)	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3,5,6]C[3]C)(C[5]C[5,6]HH)(COO){1|C<3>,1|N<3>,3|H<1>}	O(CN[5]O)	123.1440	0.000	1	123.1440	0.000	1	123.1440	0.000	1	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[4,5]C[5])(OC)(O)	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[4,5]C[5])(OC)(O)	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	O(CN[5]O)	121.7037	0.181	3	121.7037	0.033	3	121.7037	0.033	3	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CN[5]O)	122.2420	0.000	1	122.2420	0.000	1	122.3980	0.049	2	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO)	O(CN[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO){1|C<4>,1|N<3>,1|O<1>,5|C<3>}	O(CN[5]O)	122.5540	0.000	1	122.5540	0.000	1	122.3980	0.049	2	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<4>,1|N<3>,1|O<2>,4|H<1>}	O(CN[5]O)	124.3180	0.000	1	124.1145	0.083	2	124.1145	0.083	2	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	O(CN[5]O)	123.9110	0.000	1	124.1145	0.083	2	124.1145	0.083	2	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(CN[5]O)	126.2290	0.000	1	126.2290	0.000	1	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	O(CN[5]O)	123.4810	0.000	1	123.4810	0.000	1	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	O(CN[5]O)	123.1022	0.753	5	123.1022	0.566	5	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	O(CN[5]O)	124.5790	0.000	1	124.5790	0.000	1	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO){4|H<1>}	O(CN[5]O)	124.0390	0.000	1	124.0390	0.000	1	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO){1|C<4>,1|O<1>}	O(CN[5]O)	126.3850	0.000	1	126.3850	0.000	1	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){3|C<3>,3|H<1>}	O(CN[5]O)	124.2250	0.000	1	124.2250	0.000	1	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O-2:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	O(CN[5]O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CN[5]O)	123.6590	0.000	1	123.6590	0.000	1	124.0090	1.611	12	123.4694	1.790	20	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[6]-3:O-1:	C[5]-3:S[5]-3:C-3:	C-3:	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	O(CN[5]N[6])	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	O(CN[5]N[6])	117.0780	0.000	1	117.0780	0.000	1	117.0780	0.000	1	117.0780	0.000	1	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(CN[5]C)	123.9305	0.605	4	123.9305	0.366	4	123.9305	0.366	4	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O){1|H<1>,1|O<1>,2|C<3>}	O(CC[6a]N[5])	121.0080	0.000	1	121.0080	0.000	1	121.5587	0.512	3	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[6a]N[5])	121.8340	0.754	2	121.8340	0.568	2	121.5587	0.512	3	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(CC[6a]N[5])	121.1650	0.000	1	120.5890	0.664	2	120.6311	0.613	7	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	O(CC[6a]N[5])	120.0130	0.000	1	120.5890	0.664	2	120.6311	0.613	7	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){1|C<2>,1|C<3>,1|C<4>,4|H<1>}	O(CC[6a]N[5])	120.0715	0.832	2	120.6863	1.480	3	120.6311	0.613	7	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[5])	121.9160	0.000	1	120.6863	1.480	3	120.6311	0.613	7	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,4|C<3>,4|H<1>}	O(CC[6a]N[5])	120.7280	0.000	1	120.7280	0.000	1	120.6311	0.613	7	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[6a]-3:O-1:	N[5,6]-3:C[5]-4:C-3:	C-3:	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]N[5])	120.4530	0.000	1	120.4530	0.000	1	120.6311	0.613	7	121.7726	2.591	14	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]N[5])	120.6230	0.000	1	120.6230	0.000	1	120.6230	0.000	1	120.4140	0.087	2	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:2:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	O(CN[5]N)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){2|H<1>,3|C<3>}	O(CN[5]N)	120.2050	0.000	1	120.2050	0.000	1	120.2050	0.000	1	120.4140	0.087	2	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	122.4970	0.000	1	122.4970	0.000	1	120.3100	4.000	3	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	118.5740	0.000	1	118.5740	0.000	1	120.3100	4.000	3	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(CC[6a]N[5])	119.8590	0.000	1	119.8590	0.000	1	120.3100	4.000	3	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CBrC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CBrC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.8010	0.000	1	119.8010	0.000	1	118.8772	0.589	5	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	118.3393	0.283	3	118.3393	0.080	3	118.8772	0.589	5	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CN[5]C)	119.5670	0.000	1	119.5670	0.000	1	118.8772	0.589	5	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[3,5,5]HH)(N[5]C[5,5]H)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[3,5,5]HH)(N[5]C[5,5]H)(CC[6a]O){4|C<4>}	O(CC[6a]N[5])	119.5570	0.000	1	119.5570	0.000	1	119.5570	0.000	1	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	O(CN[5]2)	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){4|H<1>}	O(CN[5]2)	124.4370	0.574	2	124.4370	0.330	2	124.4370	0.330	2	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:3:3:	3:	N[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	O(CN[5]N[6])	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	O(CN[5]N[6])	120.6960	0.000	1	120.6960	0.000	1	120.6960	0.000	1	120.3702	5.063	12	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[4]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	O(CC[4]N[5])	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	O(CC[4]N[5])	117.2810	0.000	1	117.2810	0.000	1	117.2810	0.000	1	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O){3|C<4>,4|H<1>}	O(CC[5,6]N[5])	119.3675	0.547	4	119.3675	0.299	4	119.3675	0.299	4	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	O(CC[5a]N[5])	119.7530	0.000	1	119.7530	0.000	1	119.7530	0.000	1	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O)	O(CC[5a]N[5])	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O){1|C<4>,1|H<1>}	O(CC[5a]N[5])	119.7870	0.000	1	119.7870	0.000	1	119.7870	0.000	1	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	O(CC[6]N[5])	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	O(CC[6]N[5])	122.9100	0.000	1	122.9100	0.000	1	122.9100	0.000	1	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(CC[6a]N[5])	120.7120	0.000	1	120.7455	0.002	2	120.7455	0.002	2	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,3|H<1>}	O(CC[6a]N[5])	120.7790	0.000	1	120.7455	0.002	2	120.7455	0.002	2	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[5])	122.7200	0.000	1	122.7200	0.000	1	122.7200	0.000	1	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	O(CC[6a]N[5])	119.4280	0.000	1	119.4280	0.000	1	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){1|O<1>}	O(CC[6a]N[5])	122.1000	0.468	3	122.3480	0.242	5	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	O(CC[6a]N[5])	122.7200	0.264	2	122.3480	0.242	5	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O){1|O<1>}	O(CC[6a]N[5])	121.9640	0.000	1	121.9640	0.000	1	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	O(CC[6a]N[5])	121.7950	0.489	3	121.7950	0.239	3	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[6a]N[5])	122.7070	0.250	2	122.7070	0.063	2	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]N[5])	120.8580	0.021	2	120.0625	0.917	4	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	O(CC[6a]N[5])	119.5990	0.000	1	120.0625	0.917	4	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	O(CC[6a]N[5])	118.9350	0.000	1	120.0625	0.917	4	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	C[6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]N[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]N[5])	122.2930	0.000	1	122.2930	0.000	1	121.5573	1.524	17	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	118.8170	0.000	1	118.8170	0.000	1	118.8170	0.000	1	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[5a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	O(CC[5a]N[5])	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	O(CC[5a]N[5])	120.4110	0.243	2	120.4110	0.059	2	120.4110	0.059	2	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[6a]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(CC[6a]N[5])	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	O(CC[6a]N[5])	120.5630	0.000	2	120.5630	0.000	2	120.5630	0.000	2	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,6]C[5])(NCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5,6]C[5])(NCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO){1|C<3>,1|C<4>,4|H<1>}	O(CN[5]N)	120.5970	0.000	1	120.5970	0.000	1	120.5970	0.000	1	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){2|C<3>,2|H<1>}	O(CN[5]N)	122.4500	0.000	1	122.4500	0.000	1	121.5915	1.474	2	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO)	O(CN[5]N)	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO){4|H<1>}	O(CN[5]N)	120.7330	0.000	1	120.7330	0.000	1	121.5915	1.474	2	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O)	O(CN[5]2)	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O){4|H<1>}	O(CN[5]2)	121.7185	0.189	2	121.7185	0.036	2	121.7185	0.036	2	120.9439	2.000	38	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	O(CN[5]C)	119.8060	0.000	1	119.8060	0.000	1	119.8060	0.000	1	119.8060	0.000	1	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-4:C-3:	C-3:	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<4>,3|C<3>}	O(CN[5]C)	120.8440	0.000	1	120.8440	0.000	1	120.8440	0.000	1	120.8440	0.000	1	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5,6]-4:O[5]-2:C-3:	C-3:	C(N[5]C[5,6]O[5])(CCCH)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5,6]O[5])(CCCH)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CN[5]C)	118.8690	0.000	1	118.8690	0.000	1	118.8690	0.000	1	119.3877	0.340	3	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	O(CN[5]C)	120.0190	0.000	1	120.0190	0.000	1	119.6470	0.277	2	119.3877	0.340	3	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:2:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	O(CN[5]C)	119.2750	0.000	1	119.2750	0.000	1	119.6470	0.277	2	119.3877	0.340	3	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5,6,6]-4:C[5]-3:C-3:	C-3:	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO)	O(CN[5]C)	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO){1|H<1>,4|C<4>}	O(CN[5]C)	120.1720	0.000	1	120.1720	0.000	1	120.1720	0.000	1	120.1390	0.002	2	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(N[5]C[5]N[5])(CN[5a]HH)(O)	N[5](C[5]N[5]HH)(N[5]C[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]N[5])(CN[5a]HH)(O)	N[5](C[5]N[5]HH)(N[5]C[5]H)(CCO){1|C<3>,1|S<1>}	O(CN[5]C)	120.1060	0.000	1	120.1060	0.000	1	120.1060	0.000	1	120.1390	0.002	2	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO){2|C<4>,3|C<3>,4|H<1>}	O(CN[5]C)	119.3800	0.000	1	119.3800	0.000	1	119.3800	0.000	1	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	119.5615	0.799	6	119.5615	0.638	6	119.4191	0.666	14	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	118.5670	0.492	4	118.5670	0.242	4	119.4191	0.666	14	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	120.0495	0.064	2	120.0495	0.004	2	119.4191	0.666	14	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	119.8690	0.000	1	119.8690	0.000	1	119.4191	0.666	14	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(CHHS)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(CN[5]C)	C(N[5]C[5,5,6]S[5])(CHHS)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(CN[5]C)	120.2620	0.000	1	120.2620	0.000	1	119.4191	0.666	14	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C-4:O-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO)	O(CN[5]C)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO){1|Fe<6>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	O(CN[5]C)	119.2220	0.000	1	119.2220	0.000	1	119.2220	0.000	1	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	O(CC[5]N[5])	119.1690	0.000	1	119.1690	0.000	1	119.0395	0.034	2	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	O(CC[5]N[5])	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	O(CC[5]N[5])	118.9100	0.000	1	118.9100	0.000	1	119.0395	0.034	2	119.3638	0.527	18	121.5676	4.093	159	121.8288	4.434	189
930	542	863	0:SP2_SP2_SP3	C	N[5]	O	4:3:1:	4:4:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C-3:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	O(CC[5,5,6]N[5])	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	O(CC[5,5,6]N[5])	120.2060	0.000	1	120.2060	0.000	1	120.2060	0.000	1	120.2060	0.000	1	121.5676	4.093	159	121.8288	4.434	189