930	863	897	0:SP2_SP2_SP3	C	O	O[3x4]	3:3:1:	3:	5:5:3:	O[3x4]-3:N-3:O-1:	C-3:	C[6x4]-5:C[6x4]-5:C-3:	C(O[3x4]C[6x4]2)(NHN)(O)	O(CO[3x4]N)	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO)	C(O[3x4]C[6x4]2)(NHN)(O)	O(CO[3x4]N)	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO){6|H<1>}	124.1600	0.000	1	124.1600	0.000	1	124.1600	0.000	1	124.1600	0.000	1	124.1600	0.000	1	124.1600	0.000	1
930	863	899	0:SP2_SP-NON_SP2	C	O	C	1:1:1:	3:	3:	C-1:C-1:O-1:	C-3:	C-3:	C(C)2(O)	O(CCC)	C(CCO)	C(C)2(O)	O(CCC)	C(CCO)	122.3998	5.200	6	122.3998	27.038	6	122.3998	27.038	6	122.3998	27.038	6	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	2:1:1:	3:	3:	N-2:C-1:O-1:	C-3:	C-3:	C(NC)(C)(O)	O(CCN)	C(CNO)	C(NC)(C)(O)	O(CCN)	C(CNO)	150.0710	0.000	1	150.0710	0.000	1	150.0710	0.000	1	131.9500	255.323	3	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	2:1:1:	3:	3:	O-2:C-1:O-1:	C-3:	C-3:	C(OC)(C)(O)	O(CCO)	C(COO)	C(OC)(C)(O)	O(CCO)	C(COO)	119.8820	0.000	1	119.8820	0.000	1	122.8895	18.090	2	131.9500	255.323	3	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	2:1:1:	3:	3:	O-2:C-1:O-1:	C-3:	C-3:	C(OC[5])(C)(O)	O(CCO)	C(COO)	C(OC[5])(C)(O)	O(CCO)	C(COO)	125.8970	0.000	1	125.8970	0.000	1	122.8895	18.090	2	131.9500	255.323	3	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	3:1:1:	3:	3:	C-3:C-1:O-1:	C-3:	C-3:	C(CCO)(C)(O)	O(CCC)	C(CCO)	C(CCO)(C)(O)	O(CCC)	C(CCO)	116.1142	16.637	4	116.1142	276.802	4	116.1142	276.802	4	116.6285	144.010	7	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	3:1:1:	3:	3:	C[5]-3:C-1:O-1:	C-3:	C-3:	C(C[5]C[5]2)(C)(O)	O(CC[5]C)	C(CC[5]O)	C(C[5]C[5]2)(C)(O)	O(CC[5]C)	C(CC[5]O)	115.0590	0.816	2	115.0590	0.666	2	115.0590	0.666	2	116.6285	144.010	7	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	3:1:1:	3:	3:	N-3:C-1:O-1:	C-3:	C-3:	C(NC[6a]H)(C)(O)	O(CCN)	C(CNO)	C(NC[6a]H)(C)(O)	O(CCN)	C(CNO)	121.8250	0.000	1	121.8250	0.000	1	121.8250	0.000	1	116.6285	144.010	7	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	4:1:1:	3:	3:	C-4:C-1:O-1:	C-3:	C-3:	C(CCHN)(C)(O)	O(CCC)	C(CCO)	C(CCHN)(C)(O)	O(CCC)	C(CCO)	124.3710	0.000	1	124.3710	0.000	1	122.9830	3.853	2	122.9830	3.853	2	121.8119	118.528	18	121.8119	118.528	18
930	863	899	0:SP2_SP-NON_SP2	C	O	C	4:1:1:	3:	3:	C-4:C-1:O-1:	C-3:	C-3:	C(CH3)(C)(O)	O(CCC)	C(CCO)	C(CH3)(C)(O)	O(CCC)	C(CCO)	121.5950	0.000	1	121.5950	0.000	1	122.9830	3.853	2	122.9830	3.853	2	121.8119	118.528	18	121.8119	118.528	18
930	863	901	0:SP2_SP1_SP2	C	O	N	1:1:1:	3:	3:	H-1:N-1:O-1:	C-3:	C-3:	C(H)(N)(O)	O(CHN)	N(CHO)	C(H)(N)(O)	O(CHN)	N(CHO)	111.7850	0.000	1	111.7850	0.000	1	111.7850	0.000	1	111.7850	0.000	1	115.5800	248.667	7	115.5800	248.667	7
930	863	901	0:SP2_SP1_SP2	C	O	N	2:1:1:	3:	3:	C-2:N-1:O-1:	C-3:	C-3:	C(CS)(N)(O)	O(CCN)	N(CCO)	C(CS)(N)(O)	O(CCN)	N(CCO)	117.6120	0.000	1	117.6120	0.000	1	117.6120	0.000	1	117.6120	0.000	1	115.5800	248.667	7	115.5800	248.667	7
930	863	901	0:SP2_SP1_SP2	C	O	N	3:1:1:	3:	3:	C[5]-3:N-1:O-1:	C-3:	C-3:	C(C[5]C[5]S[5])(N)(O)	O(CC[5]N)	N(CC[5]O)	C(C[5]C[5]S[5])(N)(O)	O(CC[5]N)	N(CC[5]O)	127.8465	2.788	2	127.8465	7.774	2	127.8465	7.774	2	124.3377	19.971	4	115.5800	248.667	7	115.5800	248.667	7
930	863	901	0:SP2_SP1_SP2	C	O	N	3:1:1:	3:	3:	C[5a]-3:N-1:O-1:	C-3:	C-3:	C(C[5a]C[5a]S[5a])(N)(O)	O(CC[5a]N)	N(CC[5a]O)	C(C[5a]C[5a]S[5a])(N)(O)	O(CC[5a]N)	N(CC[5a]O)	122.0320	0.000	1	122.0320	0.000	1	122.0320	0.000	1	124.3377	19.971	4	115.5800	248.667	7	115.5800	248.667	7
930	863	901	0:SP2_SP1_SP2	C	O	N	3:1:1:	3:	3:	C[6a]-3:N-1:O-1:	C-3:	C-3:	C(C[6a]C[6a]2)(N)(O)	O(CC[6a]N)	N(CC[6a]O)	C(C[6a]C[6a]2)(N)(O)	O(CC[6a]N)	N(CC[6a]O)	119.6260	0.000	1	119.6260	0.000	1	119.6260	0.000	1	124.3377	19.971	4	115.5800	248.667	7	115.5800	248.667	7
930	863	901	0:SP2_SP1_SP2	C	O	N	4:1:1:	3:	3:	C-4:N-1:O-1:	C-3:	C-3:	C(CH3)(N)(O)	O(CCN)	N(CCO)	C(CH3)(N)(O)	O(CCN)	N(CCO)	82.3119	0.000	1	82.3119	0.000	1	82.3119	0.000	1	82.3119	0.000	1	115.5800	248.667	7	115.5800	248.667	7
930	863	902	0:SP2_SP2_SP2	C	O	C[3]	3:2:1:	3:	4:4:3:	C[3]-3:O-2:O-1:	C-3:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C(C[3]C[3,5,6]2)(OC)(O)	O(CC[3]O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)	C(C[3]C[3,5,6]2)(OC)(O)	O(CC[3]O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO){1|O<2>,2|C<2>,2|C<4>}	126.0600	0.000	1	126.0600	0.000	1	126.0600	0.000	1	126.0600	0.000	1	126.0600	0.000	1	126.0600	0.000	1
930	863	909	0:SP2_SP2_SP2	C	O	S	2:1:1:	3:	3:1:	S-2:Cl-1:O-1:	C-3:	C-3:Cl-1:	C(SCl)(Cl)(O)	O(CClS)	S(CClO)(Cl)	C(SCl)(Cl)(O)	O(CClS)	S(CClO)(Cl)	130.7830	0.000	1	130.7830	0.000	1	130.7830	0.000	1	130.7830	0.000	1	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:1:1:	3:	3:2:	S-2:Cl-1:O-1:	C-3:	C-3:S-2:	C(SS)(Cl)(O)	O(CClS)	S(CClO)(SC)	C(SS)(Cl)(O)	O(CClS)	S(CClO)(SC)	129.3400	0.000	1	129.3400	0.000	1	129.3400	0.000	1	129.4230	0.014	2	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:1:1:	3:	3:2:	S-2:F-1:O-1:	C-3:	C-3:C-2:	C(SC)(F)(O)	O(CFS)	S(CFO)(CN)	C(SC)(F)(O)	O(CFS)	S(CFO)(CN)	129.5060	0.000	1	129.5060	0.000	1	129.5060	0.000	1	129.4230	0.014	2	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:1:1:	3:	3:4:	S-2:Cl-1:O-1:	C-3:	C-3:C-4:	C(SC)(Cl)(O)	O(CClS)	S(CClO)(CH3)	C(SC)(Cl)(O)	O(CClS)	S(CClO)(CH3)	129.2930	0.000	1	129.2930	0.000	1	129.2930	0.000	1	129.2930	0.000	1	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:1:1:	3:	4:3:	S-2:Cl-1:O-1:	C-3:	C-4:C-3:	C(SC)(Cl)(O)	O(CClS)	S(CCHH)(CClO)	C(SC)(Cl)(O)	O(CClS)	S(CCHH)(CClO)	129.3260	0.000	1	129.3260	0.000	1	129.3260	0.000	1	129.3260	0.000	1	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	3:2:	O-2:S-2:O-1:	C-3:	C-3:N-2:	C(OC)(SN)(O)	O(COS)	S(COO)(NC)	C(OC)(SN)(O)	O(COS)	S(COO)(NC)	124.1600	0.762	3	124.1600	0.581	3	124.1600	0.581	3	122.6117	18.961	7	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	3:2:	O-2:S-2:O-1:	C-3:	C-3:S-2:	C(OC)(SS)(O)	O(COS)	S(COO)(SC)	C(OC)(SS)(O)	O(COS)	S(COO)(SC)	126.4420	0.495	2	126.4420	0.245	2	126.4420	0.245	2	122.6117	18.961	7	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	3:2:	S-2:S-2:O-1:	C-3:	C-3:S-2:	C(SC)(SS)(O)	O(CSS)	S(COS)(SC)	C(SC)(SS)(O)	O(CSS)	S(COS)(SC)	116.4590	0.338	2	116.4590	0.114	2	116.4590	0.114	2	122.6117	18.961	7	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	3:3:	S-2:O-2:O-1:	C-3:	C[6,6]-3:C-3:	C(SC[6,6])(OC)(O)	O(COS)	S(C[6,6]C[3x6]C[6,6])(COO)	C(SC[6,6])(OC)(O)	O(COS)	S(C[6,6]C[3x6]C[6,6])(COO)	128.1440	0.000	1	128.1440	0.000	1	128.1440	0.000	1	126.7648	1.424	4	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	3:3:	S-2:O-2:O-1:	C-3:	C[6]-3:C-3:	C(SC[6])(OC)(O)	O(COS)	S(C[6]C[6]S[6])(COO)	C(SC[6])(OC)(O)	O(COS)	S(C[6]C[6]S[6])(COO)	126.6450	1.021	2	126.6450	1.043	2	126.6450	1.043	2	126.7648	1.424	4	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	3:3:	S-2:O-2:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(OC[6])(O)	O(COS)	S(C[6a]C[6a]2)(COO)	C(SC[6a])(OC[6])(O)	O(COS)	S(C[6a]C[6a]2)(COO)	125.6250	0.000	1	125.6250	0.000	1	125.6250	0.000	1	126.7648	1.424	4	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	4:3:	O-2:S-2:O-1:	C-3:	C-4:C-3:	C(OC)(SC)(O)	O(COS)	S(CC[6a]CH)(COO)	C(OC)(SC)(O)	O(COS)	S(CC[6a]CH)(COO)	127.2600	0.000	1	127.2600	0.000	1	127.0784	0.431	7	126.8920	0.462	9	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	4:3:	O-2:S-2:O-1:	C-3:	C-4:C-3:	C(OC)(SC)(O)	O(COS)	S(CH3)(COO)	C(OC)(SC)(O)	O(COS)	S(CH3)(COO)	126.3165	0.514	2	126.3165	0.264	2	127.0784	0.431	7	126.8920	0.462	9	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	4:3:	O-2:S-2:O-1:	C-3:	C-4:C-3:	C(OC[6a])(SC)(O)	O(COS)	S(CH3)(COO)	C(OC[6a])(SC)(O)	O(COS)	S(CH3)(COO)	127.4140	0.475	4	127.4140	0.225	4	127.0784	0.431	7	126.8920	0.462	9	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:2:1:	3:	4:3:	S-2:S-2:O-1:	C-3:	C-4:C-3:	C(SC)(SS)(O)	O(CSS)	S(CH3)(COS)	C(SC)(SS)(O)	O(CSS)	S(CH3)(COS)	126.2395	0.121	2	126.2395	0.015	2	126.2395	0.015	2	126.8920	0.462	9	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:3:1:	3:	3:3:	S-2:C-3:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	123.2015	0.940	4	123.2015	0.883	4	123.7642	2.246	5	122.9308	2.605	10	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:3:1:	3:	3:3:	S-2:C-3:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CNO)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CNO)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	126.0150	0.000	1	126.0150	0.000	1	123.7642	2.246	5	122.9308	2.605	10	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:3:1:	3:	3:3:	S-2:N-3:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(NCC)(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	C(SC[6a])(NCC)(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	122.0974	1.371	5	122.0974	1.879	5	122.0974	1.879	5	122.9308	2.605	10	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:3:1:	3:	4:3:	S-2:N-3:O-1:	C-3:	C[4]-4:C-3:	C(SC[4])(NCC)(O)	O(CNS)	S(C[4]C[6a]C[4]2)(CNO)	C(SC[4])(NCC)(O)	O(CNS)	S(C[4]C[6a]C[4]2)(CNO)	121.2450	0.000	1	121.2450	0.000	1	121.2450	0.000	1	121.2450	0.000	1	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[5]-3:C-3:	C(SC[5])(CC3)(O)	O(CCS)	S(C[5]C[5]S[5])(CCO)	C(SC[5])(CC3)(O)	O(CCS)	S(C[5]C[5]S[5])(CCO)	120.6650	0.000	1	120.6650	0.000	1	120.6650	0.000	1	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6]-3:C-3:	C(SC[6])(CH3)(O)	O(CCS)	S(C[6]C[6]2)(CCO)	C(SC[6])(CH3)(O)	O(CCS)	S(C[6]C[6]2)(CCO)	122.9515	0.762	2	122.9515	0.580	2	122.9515	0.580	2	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CBrCH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CBrCH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	124.0040	0.000	1	124.0040	0.000	1	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CC3)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CC3)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	122.4765	1.265	4	122.4765	1.601	4	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCCH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	125.0990	0.452	3	125.0990	0.204	3	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCCO)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCCO)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	124.9484	0.639	5	124.9484	0.408	5	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCFH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCFH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	124.5860	0.000	1	124.5860	0.000	1	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(O)	O(CCS)	S(C[6a]C[6a,6a]C[6a])(CCO)	C(SC[6a])(CCHH)(O)	O(CCS)	S(C[6a]C[6a,6a]C[6a])(CCO)	121.4040	0.000	1	121.4040	0.000	1	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCHH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCHH)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	122.6818	1.862	12	122.6818	3.468	12	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CCHN)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CCHN)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	124.2850	0.000	1	124.2850	0.000	1	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CH3)(O)	O(CCS)	S(C[6a]C[6a,6a]2)(CCO)	C(SC[6a])(CH3)(O)	O(CCS)	S(C[6a]C[6a,6a]2)(CCO)	122.8983	0.266	3	122.8983	0.071	3	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	3:3:	S-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SC[6a])(CH3)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(SC[6a])(CH3)(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	122.9114	2.234	21	122.9114	4.992	21	123.1969	3.635	52	123.1420	3.562	55	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	4:3:	S-2:C-4:O-1:	C-3:	C[3x6]-4:C-3:	C(SC[3x6])(CH3)(O)	O(CCS)	S(C[3x6]C[6,6,6a]3)(CCO)	C(SC[3x6])(CH3)(O)	O(CCS)	S(C[3x6]C[6,6,6a]3)(CCO)	123.5735	0.947	2	123.5735	0.896	2	123.5735	0.896	2	123.6603	1.773	8	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	4:3:	S-2:C-4:O-1:	C-3:	C[4]-4:C-3:	C(SC[4])(CH3)(O)	O(CCS)	S(C[4]C[6a]C[4]N[4])(CCO)	C(SC[4])(CH3)(O)	O(CCS)	S(C[4]C[6a]C[4]N[4])(CCO)	125.0050	0.000	1	125.0050	0.000	1	125.0050	0.000	1	123.6603	1.773	8	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	2:4:1:	3:	4:3:	S-2:C-4:O-1:	C-3:	C[6]-4:C-3:	C(SC[6])(CH3)(O)	O(CCS)	S(C[6]C[6,6]C[6]H)(CCO)	C(SC[6])(CH3)(O)	O(CCS)	S(C[6]C[6,6]C[6]H)(CCO)	123.4260	1.534	5	123.4260	2.353	5	123.4260	2.353	5	123.6603	1.773	8	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:1:	N-3:S-2:O-1:	C-3:	C-3:H-1:	C(NC[6a]2)(SH)(O)	O(CNS)	S(CNO)(H)	C(NC[6a]2)(SH)(O)	O(CNS)	S(CNO)(H)	118.6770	0.000	1	118.6770	0.000	1	118.6770	0.000	1	118.6770	0.000	1	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:2:	C[5a]-3:S-2:O-1:	C-3:	C-3:S-2:	C(C[5a]C[5a]O[5a])(SS)(O)	O(CC[5a]S)	S(CC[5a]O)(SC)	C(C[5a]C[5a]O[5a])(SS)(O)	O(CC[5a]S)	S(CC[5a]O)(SC)	123.7330	0.000	1	123.7330	0.000	1	123.7330	0.000	1	122.2437	0.930	13	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:2:	N-3:S-2:O-1:	C-3:	C-3:S-2:	C(NCH)(SS)(O)	O(CNS)	S(CNO)(SC)	C(NCH)(SS)(O)	O(CNS)	S(CNO)(SC)	122.3780	0.361	5	122.3780	0.130	5	122.1196	0.797	12	122.2437	0.930	13	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:2:	N-3:S-2:O-1:	C-3:	C-3:S-2:	C(NC[6]2)(SS)(O)	O(CNS)	S(CNO)(SC)	C(NC[6]2)(SS)(O)	O(CNS)	S(CNO)(SC)	119.5500	0.000	1	119.5500	0.000	1	122.1196	0.797	12	122.2437	0.930	13	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:2:	N-3:S-2:O-1:	C-3:	C-3:S-2:	C(NC[6a]C)(SS)(O)	O(CNS)	S(CNO)(SC)	C(NC[6a]C)(SS)(O)	O(CNS)	S(CNO)(SC)	122.2736	0.482	5	122.2736	0.232	5	122.1196	0.797	12	122.2437	0.930	13	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:2:	N-3:S-2:O-1:	C-3:	C-3:S-2:	C(NC[6a]C)(SS)(O)	O(CNS)	S(CNO)(SN)	C(NC[6a]C)(SS)(O)	O(CNS)	S(CNO)(SN)	122.6270	0.000	1	122.6270	0.000	1	122.1196	0.797	12	122.2437	0.930	13	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	C-3:S-2:O-1:	C-3:	C[5a]-3:C-3:	C(CC[5a]N)(SC[5a])(O)	O(CCS)	S(C[5a]N[5a]S[5a])(CCO)	C(CC[5a]N)(SC[5a])(O)	O(CCS)	S(C[5a]N[5a]S[5a])(CCO)	125.1490	0.000	1	125.1490	0.000	1	125.1490	0.000	1	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	C[5a]-3:S-2:O-1:	C-3:	C[5]-3:C-3:	C(C[5a]C[5a]O[5a])(SC[5])(O)	O(CC[5a]S)	S(C[5]C[5]S[5])(CC[5a]O)	C(C[5a]C[5a]O[5a])(SC[5])(O)	O(CC[5a]S)	S(C[5]C[5]S[5])(CC[5a]O)	123.6600	0.000	1	123.6600	0.000	1	123.6600	0.000	1	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	C[5a]-3:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(SC[6a])(O)	O(CC[5a]S)	S(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5a]S[5a])(SC[6a])(O)	O(CC[5a]S)	S(C[6a]C[6a]2)(CC[5a]O)	124.0760	0.000	1	124.0760	0.000	1	124.0760	0.000	1	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	C[6a]-3:S-2:O-1:	C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(SC[5])(O)	O(CC[6a]S)	S(C[5]C[5]S[5])(CC[6a]O)	C(C[6a]C[6a]2)(SC[5])(O)	O(CC[6a]S)	S(C[5]C[5]S[5])(CC[6a]O)	121.1835	0.504	6	121.1835	0.254	6	121.1835	0.254	6	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	C[6a]-3:S-2:O-1:	C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(SC[5a])(O)	O(CC[6a]S)	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C(C[6a]C[6a]2)(SC[5a])(O)	O(CC[6a]S)	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	122.0005	0.865	2	122.0005	0.748	2	121.7775	0.727	4	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	C[6a]-3:S-2:O-1:	C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(SC[5a])(O)	O(CC[6a]S)	S(C[5a]C[5a]S[5a])(CC[6a]O)	C(C[6a]C[6a]2)(SC[5a])(O)	O(CC[6a]S)	S(C[5a]C[5a]S[5a])(CC[6a]O)	121.5545	1.111	2	121.5545	1.234	2	121.7775	0.727	4	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	C[6a]-3:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(SC[6a])(O)	O(CC[6a]S)	S(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(SC[6a])(O)	O(CC[6a]S)	S(C[6a]C[6a]2)(CC[6a]O)	122.3320	1.112	5	122.3320	1.237	5	122.3320	1.237	5	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	N-3:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(NC[6]H)(SC[6a])(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	C(NC[6]H)(SC[6a])(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	122.7870	0.000	1	122.7870	0.000	1	118.7746	18.498	7	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	N-3:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(NC[6a]2)(SC[6a])(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	C(NC[6a]2)(SC[6a])(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	123.4090	0.225	2	123.4090	0.051	2	118.7746	18.498	7	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	N-3:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(NC[6a]H)(SC[6a])(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	C(NC[6a]H)(SC[6a])(O)	O(CNS)	S(C[6a]C[6a]2)(CNO)	116.8430	0.233	2	116.8430	0.054	2	118.7746	18.498	7	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	N-3:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(NC[6a]H)(SC[6a])(O)	O(CNS)	S(C[6a]N[6a]2)(CNO)	C(NC[6a]H)(SC[6a])(O)	O(CNS)	S(C[6a]N[6a]2)(CNO)	114.0655	0.128	2	114.0655	0.016	2	118.7746	18.498	7	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	N-3:S-2:O-1:	C-3:	In-3:C-3:	C(NCC)(SIn)(O)	O(CNS)	S(InCC)(CNO)	C(NCC)(SIn)(O)	O(CNS)	S(InCC)(CNO)	119.2810	0.000	1	119.2810	0.000	1	119.2810	0.000	1	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	N-3:S-2:O-1:	C-3:	N-3:C-3:	C(NC[6a]C)(SN)(O)	O(CNS)	S(NC[6a]C)(CNO)	C(NC[6a]C)(SN)(O)	O(CNS)	S(NC[6a]C)(CNO)	120.5030	0.000	1	120.5030	0.000	1	120.5030	0.000	1	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:3:	N[5]-3:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(N[5]C[5]2)(SC[6a])(O)	O(CN[5]S)	S(C[6a]C[6a]2)(CN[5]O)	C(N[5]C[5]2)(SC[6a])(O)	O(CN[5]S)	S(C[6a]C[6a]2)(CN[5]O)	124.1050	0.750	3	124.1050	0.563	3	124.1050	0.563	3	121.4092	7.846	30	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[5a]-3:S-2:O-1:	C-3:	C-3:C-4:	C(C[5a]C[5a]2)(SC)(O)	O(CC[5a]S)	S(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(SC)(O)	O(CC[5a]S)	S(CC[5a]O)(CCHH)	120.8410	0.000	1	120.8410	0.000	1	120.8410	0.000	1	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[6]-3:S-2:O-1:	C-3:	C-3:C-4:	C(C[6]C[4,6]C[6])(SC)(O)	O(CC[6]S)	S(CC[6]O)(CCHH)	C(C[6]C[4,6]C[6])(SC)(O)	O(CC[6]S)	S(CC[6]O)(CCHH)	121.9110	0.747	2	121.9110	0.558	2	122.3942	0.663	4	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[6]-3:S-2:O-1:	C-3:	C-3:C-4:	C(C[6]C[6]O[6])(SC)(O)	O(CC[6]S)	S(CC[6]O)(CH3)	C(C[6]C[6]O[6])(SC)(O)	O(CC[6]S)	S(CC[6]O)(CH3)	122.8775	0.705	2	122.8775	0.497	2	122.3942	0.663	4	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[6a]-3:S-2:O-1:	C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CCHH)	122.2950	0.000	1	122.2950	0.000	1	121.8870	1.294	9	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[6a]-3:S-2:O-1:	C-3:	C-3:C-4:	C(C[6a]C[6a]2)(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CCHH)	121.7038	1.113	6	121.7038	1.238	6	121.8870	1.294	9	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[6a]-3:S-2:O-1:	C-3:	C-3:C-4:	C(C[6a]C[6a]2)(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CF3)	C(C[6a]C[6a]2)(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CF3)	120.9000	0.000	1	120.9000	0.000	1	121.8870	1.294	9	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[6a]-3:S-2:O-1:	C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(SC)(O)	O(CC[6a]S)	S(CC[6a]O)(CH3)	123.5650	0.000	1	123.5650	0.000	1	121.8870	1.294	9	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	C[6a]-3:S-2:O-1:	C-3:	C-3:In-4:	C(C[6a]C[6a]2)(SIn)(O)	O(CC[6a]S)	S(CC[6a]O)(InS3)	C(C[6a]C[6a]2)(SIn)(O)	O(CC[6a]S)	S(CC[6a]O)(InS3)	122.5267	0.778	4	122.5267	0.606	4	122.5267	0.606	4	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	3:4:	N[5]-3:S-2:O-1:	C-3:	C-3:C-4:	C(N[5]C[5]2)(SC)(O)	O(CN[5]S)	S(CN[5]O)(CCHH)	C(N[5]C[5]2)(SC)(O)	O(CN[5]S)	S(CN[5]O)(CCHH)	122.5980	0.000	1	122.5980	0.000	1	122.5980	0.000	1	122.1108	0.971	19	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	C-3:S-2:O-1:	C-3:	C-4:C-3:	C(CC[6a]C)(SC)(O)	O(CCS)	S(CH3)(CCO)	C(CC[6a]C)(SC)(O)	O(CCS)	S(CH3)(CCO)	120.8960	0.000	1	120.8960	0.000	1	120.8960	0.000	1	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	C[5a]-3:S-2:O-1:	C-3:	C-4:C-3:	C(C[5a]N[5a]S[5a])(SC)(O)	O(CC[5a]S)	S(CC[6a]HH)(CC[5a]O)	C(C[5a]N[5a]S[5a])(SC)(O)	O(CC[5a]S)	S(CC[6a]HH)(CC[5a]O)	125.3240	0.000	1	125.3240	0.000	1	125.3240	0.000	1	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	C[6a]-3:S-2:O-1:	C-3:	C[5,5]-4:C-3:	C(C[6a]C[6a]2)(SC[5,5])(O)	O(CC[6a]S)	S(C[5,5]C[5,5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(SC[5,5])(O)	O(CC[6a]S)	S(C[5,5]C[5,5]C[5]2)(CC[6a]O)	119.9900	0.000	1	119.9900	0.000	1	119.9900	0.000	1	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	C[6a]-3:S-2:O-1:	C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(SC[6])(O)	O(CC[6a]S)	S(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(SC[6])(O)	O(CC[6a]S)	S(C[6]C[6]2H)(CC[6a]O)	122.3050	0.000	1	122.3050	0.000	1	122.3050	0.000	1	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	N-3:S-2:O-1:	C-3:	C-4:C-3:	C(NCC)(SC)(O)	O(CNS)	S(CC[5a]C[6a]H)(CNO)	C(NCC)(SC)(O)	O(CNS)	S(CC[5a]C[6a]H)(CNO)	120.8010	0.000	1	120.8010	0.000	1	121.9962	1.438	6	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	N-3:S-2:O-1:	C-3:	C-4:C-3:	C(NCC)(SC)(O)	O(CNS)	S(CC[6a]HH)(CNO)	C(NCC)(SC)(O)	O(CNS)	S(CC[6a]HH)(CNO)	121.0290	0.000	1	121.0290	0.000	1	121.9962	1.438	6	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	N-3:S-2:O-1:	C-3:	C-4:C-3:	C(NCH)(SC)(O)	O(CNS)	S(CCHH)(CNO)	C(NCH)(SC)(O)	O(CNS)	S(CCHH)(CNO)	122.5730	0.000	1	122.5730	0.000	1	121.9962	1.438	6	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	N-3:S-2:O-1:	C-3:	C-4:C-3:	C(NCH)(SC)(O)	O(CNS)	S(CC[6a]CH)(CNO)	C(NCH)(SC)(O)	O(CNS)	S(CC[6a]CH)(CNO)	121.9760	1.359	2	121.9760	1.847	2	121.9962	1.438	6	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	N-3:S-2:O-1:	C-3:	C-4:C-3:	C(NCH)(SC)(O)	O(CNS)	S(CH3)(CNO)	C(NCH)(SC)(O)	O(CNS)	S(CH3)(CNO)	123.6220	0.000	1	123.6220	0.000	1	121.9962	1.438	6	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	3:2:1:	3:	4:3:	N[5]-3:S-2:O-1:	C-3:	C-4:C-3:	C(N[5]C[5]2)(SC)(O)	O(CN[5]S)	S(CC[5]CH)(CN[5]O)	C(N[5]C[5]2)(SC)(O)	O(CN[5]S)	S(CC[5]CH)(CN[5]O)	118.8580	0.000	1	118.8580	0.000	1	118.8580	0.000	1	121.7591	3.282	11	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:1:	C-4:S-2:O-1:	C-3:	C-3:H-1:	C(CCHN)(SH)(O)	O(CCS)	S(CCO)(H)	C(CCHN)(SH)(O)	O(CCS)	S(CCO)(H)	119.2240	0.392	2	119.2240	0.153	2	119.2240	0.153	2	119.2240	0.153	2	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:2:	C-4:S-2:O-1:	C-3:	C-3:S-2:	C(CCCN)(SS)(O)	O(CCS)	S(CCO)(SC)	C(CCCN)(SS)(O)	O(CCS)	S(CCO)(SC)	122.6650	0.769	2	122.6650	0.592	2	122.6650	0.592	2	122.6650	0.592	2	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C-4:S-2:O-1:	C-3:	C-3:C-3:	C(CH3)(SC)(O)	O(CCS)	S(CCO)2	C(CH3)(SC)(O)	O(CCS)	S(CCO)2	119.2830	7.000	2	119.2830	49.005	2	119.2830	49.005	2	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(CC[5]BrH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(CC[5]BrH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	126.4900	0.000	1	126.4900	0.000	1	124.1186	2.235	7	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(CC[5]CC)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(CC[5]CC)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	122.4170	0.393	2	122.4170	0.155	2	124.1186	2.235	7	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(CC[5]HH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(CC[5]HH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	124.2350	0.000	1	124.2350	0.000	1	124.1186	2.235	7	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(CC[6]HH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(CC[6]HH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	124.6970	0.000	1	124.6970	0.000	1	124.1186	2.235	7	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(CN[5]CH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a,6a]C[6a])(CCO)	C(CN[5]CH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a,6a]C[6a])(CCO)	125.1350	0.000	1	125.1350	0.000	1	124.1186	2.235	7	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(CN[5]CH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	C(CN[5]CH)(SC[6a])(O)	O(CCS)	S(C[6a]C[6a]2)(CCO)	123.4390	0.000	1	123.4390	0.000	1	124.1186	2.235	7	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C[3x6]-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[3x6]C[6,6]3)(SC[6a])(O)	O(CC[3x6]S)	S(C[6a]C[6a]2)(CC[3x6]O)	C(C[3x6]C[6,6]3)(SC[6a])(O)	O(CC[3x6]S)	S(C[6a]C[6a]2)(CC[3x6]O)	122.6530	0.115	2	122.6530	0.013	2	122.6530	0.013	2	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C[5]-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[5]C[5]2C)(SC[6a])(O)	O(CC[5]S)	S(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]2C)(SC[6a])(O)	O(CC[5]S)	S(C[6a]C[6a]2)(CC[5]O)	121.9580	0.000	1	121.9580	0.000	1	124.9336	1.838	9	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C[5]-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(SC[6a])(O)	O(CC[5]S)	S(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]N[5]H)(SC[6a])(O)	O(CC[5]S)	S(C[6a]C[6a]2)(CC[5]O)	124.5830	0.000	1	124.5830	0.000	1	124.9336	1.838	9	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C[5]-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[5]C[5]O[5]H)(SC[6a])(O)	O(CC[5]S)	S(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]O[5]H)(SC[6a])(O)	O(CC[5]S)	S(C[6a]C[6a]2)(CC[5]O)	125.4087	0.831	7	125.4087	0.691	7	124.9336	1.838	9	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C[6]-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[6]C[6,6a]2H)(SC[6a])(O)	O(CC[6]S)	S(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6,6a]2H)(SC[6a])(O)	O(CC[6]S)	S(C[6a]C[6a]2)(CC[6]O)	123.2630	0.000	1	123.2630	0.000	1	124.2875	2.099	2	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:3:	C[6]-4:S-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[6]C[6]2C)(SC[6a])(O)	O(CC[6]S)	S(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2C)(SC[6a])(O)	O(CC[6]S)	S(C[6a]C[6a]2)(CC[6]O)	125.3120	0.000	1	125.3120	0.000	1	124.2875	2.099	2	123.8945	6.439	22	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:4:	C[3,5,5]-4:S-2:O-1:	C-3:	C-3:C-4:	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	O(CC[3,5,5]S)	S(CC[3,5,5]O)(CH3)	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	O(CC[3,5,5]S)	S(CC[3,5,5]O)(CH3)	123.5530	0.000	1	123.5530	0.000	1	123.5530	0.000	1	122.3659	1.654	15	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:4:	C[3x6]-4:S-2:O-1:	C-3:	C-3:C-4:	C(C[3x6]C[6,6]3)(SC)(O)	O(CC[3x6]S)	S(CC[3x6]O)(CCHH)	C(C[3x6]C[6,6]3)(SC)(O)	O(CC[3x6]S)	S(CC[3x6]O)(CCHH)	121.5546	0.519	8	121.5546	0.270	8	121.5546	0.270	8	122.3659	1.654	15	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:4:	C[5,6]-4:S-2:O-1:	C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	O(CC[5,6]S)	S(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	O(CC[5,6]S)	S(CC[5,6]O)(CH3)	121.4930	0.782	2	121.4930	0.612	2	121.4930	0.612	2	122.3659	1.654	15	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	3:4:	C[6]-4:S-2:O-1:	C-3:	C-3:C-4:	C(C[6]C[6]O[6]O)(SC)(O)	O(CC[6]S)	S(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(SC)(O)	O(CC[6]S)	S(CC[6]O)(CH3)	124.1283	0.106	4	124.1283	0.011	4	124.1283	0.011	4	122.3659	1.654	15	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CCCH)(SC)(O)	O(CCS)	S(CH3)(CCO)	C(CCCH)(SC)(O)	O(CCS)	S(CH3)(CCO)	124.9770	0.000	1	124.9770	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CCHH)(SC)(O)	O(CCS)	S(CC3)(CCO)	C(CCHH)(SC)(O)	O(CCS)	S(CC3)(CCO)	125.2570	0.000	1	125.2570	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CCHH)(SC)(O)	O(CCS)	S(CCHH)(CCO)	C(CCHH)(SC)(O)	O(CCS)	S(CCHH)(CCO)	123.0214	0.745	5	123.0214	0.554	5	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CCHN)(SC)(O)	O(CCS)	S(CH3)(CCO)	C(CCHN)(SC)(O)	O(CCS)	S(CH3)(CCO)	123.7020	0.000	1	123.7020	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CCHO)(SC)(O)	O(CCS)	S(CC[6a]CH)(CCO)	C(CCHO)(SC)(O)	O(CCS)	S(CC[6a]CH)(CCO)	124.2970	0.000	1	124.2970	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CC[5]CH)(SC)(O)	O(CCS)	S(CC3)(CCO)	C(CC[5]CH)(SC)(O)	O(CCS)	S(CC3)(CCO)	125.4863	0.558	6	125.4863	0.311	6	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CC[6]Cl2)(SC)(O)	O(CCS)	S(CCCH)(CCO)	C(CC[6]Cl2)(SC)(O)	O(CCS)	S(CCCH)(CCO)	125.1110	0.000	1	125.1110	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CC[6]HH)(SC)(O)	O(CCS)	S(CCHH)(CCO)	C(CC[6]HH)(SC)(O)	O(CCS)	S(CCHH)(CCO)	122.1490	0.000	1	122.1490	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CF3)(SC)(O)	O(CCS)	S(CC3)(CCO)	C(CF3)(SC)(O)	O(CCS)	S(CC3)(CCO)	129.0820	0.092	2	129.0820	0.008	2	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CH3)(SC)(O)	O(CCS)	S(CC3)(CCO)	C(CH3)(SC)(O)	O(CCS)	S(CC3)(CCO)	123.4570	0.000	1	123.4570	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CH3)(SC)(O)	O(CCS)	S(CCCH)(CCO)	C(CH3)(SC)(O)	O(CCS)	S(CCCH)(CCO)	122.8940	0.000	1	122.8940	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CH3)(SC)(O)	O(CCS)	S(CCHH)(CCO)	C(CH3)(SC)(O)	O(CCS)	S(CCHH)(CCO)	122.6970	0.526	4	122.6970	0.277	4	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CH3)(SC)(O)	O(CCS)	S(CC[6a]CH)(CCO)	C(CH3)(SC)(O)	O(CCS)	S(CC[6a]CH)(CCO)	123.5320	0.000	1	123.5320	0.000	1	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CH3)(SC)(O)	O(CCS)	S(CC[6a]HH)(CCO)	C(CH3)(SC)(O)	O(CCS)	S(CC[6a]HH)(CCO)	122.0738	1.124	8	122.0738	1.264	8	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C-4:C-3:	C(CH3)(SC)(O)	O(CCS)	S(CP[6]HH)(CCO)	C(CH3)(SC)(O)	O(CCS)	S(CP[6]HH)(CCO)	123.1637	0.197	3	123.1637	0.039	3	123.7415	3.568	37	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C[3x6]-4:C-3:	C(CC[5]CH)(SC[3x6])(O)	O(CCS)	S(C[3x6]C[6,6]3)(CCO)	C(CC[5]CH)(SC[3x6])(O)	O(CCS)	S(C[3x6]C[6,6]3)(CCO)	125.1410	0.530	2	125.1410	0.281	2	125.1410	0.281	2	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C[5,6]-4:C-3:	C(CC[5]HH)(SC[5,6])(O)	O(CCS)	S(C[5,6]C[5,5,6]C[5,6]H)(CCO)	C(CC[5]HH)(SC[5,6])(O)	O(CCS)	S(C[5,6]C[5,5,6]C[5,6]H)(CCO)	124.6840	0.000	1	124.6840	0.000	1	124.6840	0.000	1	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C-4:S-2:O-1:	C-3:	C[6]-4:C-3:	C(CC[6a]HO)(SC[6])(O)	O(CCS)	S(C[6]C[6]O[6]H)(CCO)	C(CC[6a]HO)(SC[6])(O)	O(CCS)	S(C[6]C[6]O[6]H)(CCO)	125.0835	0.194	2	125.0835	0.038	2	125.0835	0.038	2	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C[5]-4:S-2:O-1:	C-3:	C[6]-4:C-3:	C(C[5]C[5]2Fe)(SC[6])(O)	O(CC[5]S)	S(C[6]C[6]O[6]H)(CC[5]O)	C(C[5]C[5]2Fe)(SC[6])(O)	O(CC[5]S)	S(C[6]C[6]O[6]H)(CC[5]O)	122.2250	0.000	1	122.2250	0.000	1	122.2250	0.000	1	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	909	0:SP2_SP2_SP2	C	O	S	4:2:1:	3:	4:3:	C[6]-4:S-2:O-1:	C-3:	C-4:C-3:	C(C[6]C[5,6]C[6]H)(SC)(O)	O(CC[6]S)	S(CC[6a]HH)(CC[6]O)	C(C[6]C[5,6]C[6]H)(SC)(O)	O(CC[6]S)	S(CC[6a]HH)(CC[6]O)	121.6365	0.945	2	121.6365	0.894	2	121.6365	0.894	2	123.7570	3.391	45	123.1346	6.121	259	123.1346	6.121	259
930	863	921	0:SP2_SP2_SP3	C	O	Se	2:4:1:	3:	3:3:	Se-2:C-4:O-1:	C-3:	C[6a]-3:C-3:	C(SeC[6a])(CH3)(O)	O(CSeC)	Se(C[6a]C[6a]2)(CCO)	C(SeC[6a])(CH3)(O)	O(CSeC)	Se(C[6a]C[6a]2)(CCO)	121.6040	0.000	1	121.6040	0.000	1	121.6040	0.000	1	121.6040	0.000	1	121.4245	3.103	13	121.4245	3.103	13
930	863	921	0:SP2_SP2_SP3	C	O	Se	3:2:1:	3:	3:2:	C[5a]-3:Se-2:O-1:	C-3:	C-3:Se-2:	C(C[5a]C[5a]O[5a])(SeSe)(O)	O(CC[5a]Se)	Se(CC[5a]O)(SeC)	C(C[5a]C[5a]O[5a])(SeSe)(O)	O(CC[5a]Se)	Se(CC[5a]O)(SeC)	123.0890	0.000	1	123.0890	0.000	1	123.0890	0.000	1	120.4304	2.259	5	121.4245	3.103	13	121.4245	3.103	13
930	863	921	0:SP2_SP2_SP3	C	O	Se	3:2:1:	3:	3:2:	C[6a]-3:Se-2:O-1:	C-3:	C-3:Se-2:	C(C[6a]C[6a]2)(SeSe)(O)	O(CC[6a]Se)	Se(CC[6a]O)(SeC)	C(C[6a]C[6a]2)(SeSe)(O)	O(CC[6a]Se)	Se(CC[6a]O)(SeC)	119.7657	0.259	4	119.7657	0.067	4	119.7657	0.067	4	120.4304	2.259	5	121.4245	3.103	13	121.4245	3.103	13
930	863	921	0:SP2_SP2_SP3	C	O	Se	3:2:1:	3:	3:3:	C[6a]-3:Se-2:O-1:	C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(SeC[6a])(O)	O(CC[6a]Se)	Se(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(SeC[6a])(O)	O(CC[6a]Se)	Se(C[6a]C[6a]2)(CC[6a]O)	123.7943	0.514	3	123.7943	0.264	3	123.7943	0.264	3	123.7943	0.264	3	121.4245	3.103	13	121.4245	3.103	13
930	863	921	0:SP2_SP2_SP3	C	O	Se	3:2:1:	3:	3:4:	C[5]-3:Se-2:O-1:	C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(SeC)(O)	O(CC[5]Se)	Se(CC[5]O)(CFFH)	C(C[5]C[5,6a]C[5])(SeC)(O)	O(CC[5]Se)	Se(CC[5]O)(CFFH)	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	121.4245	3.103	13	121.4245	3.103	13
930	863	921	0:SP2_SP2_SP3	C	O	Se	3:2:1:	3:	4:3:	C[6a]-3:Se-2:O-1:	C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(SeC[5])(O)	O(CC[6a]Se)	Se(C[5]C[5]2Fe)(CC[6a]O)	C(C[6a]C[6a]2)(SeC[5])(O)	O(CC[6a]Se)	Se(C[5]C[5]2Fe)(CC[6a]O)	122.6000	0.000	1	122.6000	0.000	1	122.6000	0.000	1	120.8707	2.253	3	121.4245	3.103	13	121.4245	3.103	13
930	863	921	0:SP2_SP2_SP3	C	O	Se	3:2:1:	3:	4:3:	C[6a]-3:Se-2:O-1:	C-3:	Ge-4:C-3:	C(C[6a]C[6a]2)(SeGe)(O)	O(CC[6a]Se)	Se(GeC[6a]3)(CC[6a]O)	C(C[6a]C[6a]2)(SeGe)(O)	O(CC[6a]Se)	Se(GeC[6a]3)(CC[6a]O)	119.9070	0.000	1	119.9070	0.000	1	119.9070	0.000	1	120.8707	2.253	3	121.4245	3.103	13	121.4245	3.103	13
930	863	921	0:SP2_SP2_SP3	C	O	Se	3:2:1:	3:	4:3:	N-3:Se-2:O-1:	C-3:	C-4:C-3:	C(NCC)(SeC)(O)	O(CSeN)	Se(CC[6a]HH)(CNO)	C(NCC)(SeC)(O)	O(CSeN)	Se(CC[6a]HH)(CNO)	120.1050	0.000	1	120.1050	0.000	1	120.1050	0.000	1	120.8707	2.253	3	121.4245	3.103	13	121.4245	3.103	13
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	2:3:1:	O-2:C-3:O-1:	C-3:	O-2:C-3:H-1:	C(OC[6])(CHO)(O)	O(CCO)	C(OC[6a])(COO)(H)	C(OC[6])(CHO)(O)	O(CCO)	C(OC[6a])(COO)(H)	125.7065	1.034	2	125.7065	1.070	2	125.7065	1.070	2	123.6884	7.640	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	2:3:1:	O-2:C-3:O-1:	C-3:	O-2:C-3:O-1:	C(OC[3x6])(COO)(O)	O(CCO)	C(ON[5])(COO)(O)	C(OC[3x6])(COO)(O)	O(CCO)	C(ON[5])(COO)(O)	120.1530	2.315	2	120.1530	5.360	2	123.1839	8.216	8	123.6884	7.640	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	2:3:1:	O-2:C-3:O-1:	C-3:	O-2:C-3:O-1:	C(OC[6])(COO)(O)	O(CCO)	C(OC[6])(COO)(O)	C(OC[6])(COO)(O)	O(CCO)	C(OC[6])(COO)(O)	123.0710	1.419	4	123.0710	2.014	4	123.1839	8.216	8	123.6884	7.640	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	2:3:1:	O-2:C-3:O-1:	C-3:	O-2:C-3:O-1:	C(ON[5])(COO)(O)	O(CCO)	C(OC[3x6])(COO)(O)	C(ON[5])(COO)(O)	O(CCO)	C(OC[3x6])(COO)(O)	126.4405	2.545	2	126.4405	6.476	2	123.1839	8.216	8	123.6884	7.640	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	2:3:3:	N-2:C-3:O-1:	C-3:	C-2:C-3:C-3:	C(NC[6])(CCC)(O)	O(CCN)	C(CC[6])(CCN)(CNO)	C(NC[6])(CCC)(O)	O(CCN)	C(CC[6])(CCN)(CNO)	121.5850	0.000	1	121.5850	0.000	1	121.5850	0.000	1	121.5850	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:1:1:	O-2:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(OC[5])(CHH)(O)	O(CCO)	C(COO)(H)2	C(OC[5])(CHH)(O)	O(CCO)	C(COO)(H)2	126.4840	0.000	1	126.4840	0.000	1	126.4725	1.705	4	126.4725	1.705	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:1:1:	O-2:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(OC[6])(CHH)(O)	O(CCO)	C(COO)(H)2	C(OC[6])(CHH)(O)	O(CCO)	C(COO)(H)2	126.4687	1.599	3	126.4687	2.557	3	126.4725	1.705	4	126.4725	1.705	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:2:1:	N-2:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[5])(COO)(O)	O(CCN)	C(CNO)(OC)(O)	C(NC[5])(COO)(O)	O(CCN)	C(CNO)(OC)(O)	122.1820	0.000	1	122.1820	0.000	1	121.6895	0.485	2	124.9783	21.573	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:2:1:	N-2:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6a])(COO)(O)	O(CCN)	C(CNO)(OC)(O)	C(NC[6a])(COO)(O)	O(CCN)	C(CNO)(OC)(O)	121.1970	0.000	1	121.1970	0.000	1	121.6895	0.485	2	124.9783	21.573	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:2:1:	O-2:C-3:O-1:	C-3:	C-3:C-2:H-1:	C(OC[5])(CCH)(O)	O(CCO)	C(COO)(CC)(H)	C(OC[5])(CCH)(O)	O(CCO)	C(COO)(CC)(H)	125.0290	0.000	1	125.0290	0.000	1	125.0290	0.000	1	124.9783	21.573	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:2:1:	O-2:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(OC[6a])(CHN)(O)	O(CCO)	C(COO)(NN)(H)	C(OC[6a])(CHN)(O)	O(CCO)	C(COO)(NN)(H)	131.5050	0.000	1	131.5050	0.000	1	131.5050	0.000	1	124.9783	21.573	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	N-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a])(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(NC[6a])(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	123.0290	0.000	1	123.0290	0.000	1	123.0290	0.000	1	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	N-2:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a])(CNO)(O)	O(CCN)	C(NC[6a]H)(CNO)(O)	C(NC[6a])(CNO)(O)	O(CCN)	C(NC[6a]H)(CNO)(O)	121.0830	0.000	1	121.0830	0.000	1	121.0830	0.000	1	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[5,6])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	C(OC[5,6])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	124.2392	1.006	5	124.2392	1.011	5	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[5,6])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(OC[5,6])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	125.9130	1.027	2	125.9130	1.054	2	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[5])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	C(OC[5])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	126.3570	0.000	1	126.3570	0.000	1	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[5])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(OC[5])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	124.2545	1.498	6	124.2545	2.243	6	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6,6])(CCH)(O)	O(CCO)	C(CHH)(COO)(H)	C(OC[6,6])(CCH)(O)	O(CCO)	C(CHH)(COO)(H)	125.8420	0.163	3	125.8420	0.027	3	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6])(CCH)(O)	O(CCO)	C(CCC)(COO)(H)	C(OC[6])(CCH)(O)	O(CCO)	C(CCC)(COO)(H)	127.3770	1.282	3	127.3770	1.645	3	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	C(OC[6])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	125.3030	0.000	1	125.3030	0.000	1	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(OC[6])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	125.2779	1.151	17	125.2779	1.325	17	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6])(CCH)(O)	O(CCO)	C(CHH)(COO)(H)	C(OC[6])(CCH)(O)	O(CCO)	C(CHH)(COO)(H)	123.8745	1.300	2	123.8745	1.691	2	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6a])(CCH)(O)	O(CCO)	C(CCC)(COO)(H)	C(OC[6a])(CCH)(O)	O(CCO)	C(CCC)(COO)(H)	130.2440	0.000	1	130.2440	0.000	1	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6a])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	C(OC[6a])(CCH)(O)	O(CCO)	C(CCH)(COO)(H)	126.5280	0.000	1	126.5280	0.000	1	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6a])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(OC[6a])(CCH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	126.4014	1.118	16	126.4014	1.251	16	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6a])(CCH)(O)	O(CCO)	C(CC[6a]N)(COO)(H)	C(OC[6a])(CCH)(O)	O(CCO)	C(CC[6a]N)(COO)(H)	127.3060	0.000	1	127.3060	0.000	1	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(OC[6a])(CCH)(O)	O(CCO)	C(CHH)(COO)(H)	C(OC[6a])(CCH)(O)	O(CCO)	C(CHH)(COO)(H)	126.2925	0.962	6	126.2925	0.925	6	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(ON[5])(CCH)(O)	O(CCO)	C(CC[5a]H)(COO)(H)	C(ON[5])(CCH)(O)	O(CCO)	C(CC[5a]H)(COO)(H)	130.0180	0.000	1	130.0180	0.000	1	125.7820	2.463	66	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	O-2:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(OC[6a])(CNO)(O)	O(CCO)	C(COO)(NCN)(O)	C(OC[6a])(CNO)(O)	O(CCO)	C(COO)(NCN)(O)	121.5890	0.000	1	121.5890	0.000	1	121.5890	0.000	1	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	S-2:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(SC[6a])(CCH)(O)	O(CCS)	C(CC[6a]H)(COS)(H)	C(SC[6a])(CCH)(O)	O(CCS)	C(CC[6a]H)(COS)(H)	124.6505	0.237	4	124.6505	0.056	4	124.6505	0.056	4	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:1:	S-2:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(SC[6a])(CNO)(O)	O(CCS)	C(COS)(NCC)(O)	C(SC[6a])(CNO)(O)	O(CCS)	C(COS)(NCC)(O)	122.5170	0.000	1	122.5170	0.000	1	122.5170	0.000	1	125.5194	2.989	74	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:2:	N-2:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6])(CCC)(O)	O(CCN)	C(CBrC)(CNO)(CC)	C(NC[6])(CCC)(O)	O(CCN)	C(CBrC)(CNO)(CC)	122.8630	0.000	1	122.8630	0.000	1	121.3930	1.797	5	121.8235	2.549	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:2:	N-2:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a])(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	C(NC[6a])(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	119.2800	0.000	1	119.2800	0.000	1	121.3930	1.797	5	121.8235	2.549	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:2:	N-2:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a])(CCC)(O)	O(CCN)	C(CNO)2(CN)	C(NC[6a])(CCC)(O)	O(CCN)	C(CNO)2(CN)	121.6073	0.460	3	121.6073	0.212	3	121.3930	1.797	5	121.8235	2.549	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:2:	O-2:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(OC[6])(CCS)(O)	O(CCO)	C(CCH)(COO)(SC)	C(OC[6])(CCS)(O)	O(CCO)	C(CCH)(COO)(SC)	123.9760	0.000	1	123.9760	0.000	1	123.9760	0.000	1	121.8235	2.549	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:3:	O-2:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(ON[6])(CCC)(O)	O(CCO)	C(CC[5]H)(CCO)(COO)	C(ON[6])(CCC)(O)	O(CCO)	C(CC[5]H)(CCO)(COO)	125.9490	0.000	1	125.9490	0.000	1	125.7955	0.047	2	126.1420	0.384	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:3:	O-2:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(ON[6])(CCC)(O)	O(CCO)	C(CC[5a]H)(CCO)(COO)	C(ON[6])(CCC)(O)	O(CCO)	C(CC[5a]H)(CCO)(COO)	125.6420	0.000	1	125.6420	0.000	1	125.7955	0.047	2	126.1420	0.384	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	3:3:3:	O-2:C-3:O-1:	C-3:	S[5]-3:C-3:C-3:	C(OC[6,6])(CS[5]C)(O)	O(CCO)	C(S[5]C[5,6]C[5])(CCO)(COO)	C(OC[6,6])(CS[5]C)(O)	O(CCO)	C(S[5]C[5,6]C[5])(CCO)(COO)	126.8350	0.000	1	126.8350	0.000	1	126.8350	0.000	1	126.1420	0.384	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:1:	O-2:C-3:O-1:	C-3:	P-4:C-3:H-1:	C(ON[6])(CHP)(O)	O(CCO)	C(PC[6a]3)(COO)(H)	C(ON[6])(CHP)(O)	O(CCO)	C(PC[6a]3)(COO)(H)	126.3230	0.000	1	126.3230	0.000	1	126.3230	0.000	1	126.3230	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	N-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a])(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	C(NC[6a])(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	120.5080	0.000	1	120.5080	0.000	1	120.5080	0.000	1	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	N-2:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(NC[6a])(CCP)(O)	O(CCN)	C(PC[6a]3)(CNO)(COO)	C(NC[6a])(CCP)(O)	O(CCN)	C(PC[6a]3)(CNO)(COO)	120.9940	0.000	1	120.9940	0.000	1	120.9940	0.000	1	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[5,6])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	C(OC[5,6])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	124.2390	0.256	2	124.2390	0.066	2	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[5])(CCC)(O)	O(CCO)	C(CCCH)(CHH)(COO)	C(OC[5])(CCC)(O)	O(CCO)	C(CCCH)(CHH)(COO)	122.8348	2.897	6	122.8348	8.394	6	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[5])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	C(OC[5])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	124.3450	0.000	1	124.3450	0.000	1	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[5])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	C(OC[5])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	126.7980	0.000	1	126.7980	0.000	1	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[6,6])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	C(OC[6,6])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	124.1500	0.000	1	124.1500	0.000	1	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[6,6])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	C(OC[6,6])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	124.3720	0.000	1	124.3720	0.000	1	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[6])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	C(OC[6])(CCC)(O)	O(CCO)	C(CH3)(CCH)(COO)	125.3428	2.472	16	125.3428	6.112	16	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[6])(CCC)(O)	O(CCO)	C(CHHO)(CCH)(COO)	C(OC[6])(CCC)(O)	O(CCO)	C(CHHO)(CCH)(COO)	123.4900	0.000	1	123.4900	0.000	1	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[6])(CCC)(O)	O(CCO)	C(CHHO)(CHH)(COO)	C(OC[6])(CCC)(O)	O(CCO)	C(CHHO)(CHH)(COO)	123.1110	0.000	1	123.1110	0.000	1	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(OC[6a])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	C(OC[6a])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	125.6409	1.236	8	125.6409	1.527	8	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	2:3:1:	3:	4:3:3:	O-2:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(ON[5])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	C(ON[5])(CCC)(O)	O(CCO)	C(CH3)(CHH)(COO)	126.4260	0.000	1	126.4260	0.000	1	124.8408	5.014	39	124.6413	5.562	41	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	2:3:1:	C-3:H-1:O-1:	C-3:	N-2:C-3:H-1:	C(CHN)(H)(O)	O(CCH)	C(NN[5])(CHO)(H)	C(CHN)(H)(O)	O(CCH)	C(NN[5])(CHO)(H)	123.6340	0.000	1	123.6340	0.000	1	123.6340	0.000	1	123.6340	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:1:1:	C-3:C-1:O-1:	C-3:	C-3:C-1:O-1:	C(CCO)(C)(O)	O(CCC)	C(CCO)(C)(O)	C(CCO)(C)(O)	O(CCC)	C(CCO)(C)(O)	110.7934	14.710	4	110.7934	216.398	4	110.7934	216.398	4	116.9193	4.882	335	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:1:1:	C-3:O-1:O-1:	C-3:	C-3:F-1:F-1:	C(CFF)(O)2	O(CCO)	C(COO)(F)2	C(CFF)(O)2	O(CCO)	C(COO)(F)2	112.9870	4.080	2	112.9870	16.646	2	112.9870	16.646	2	116.9193	4.882	335	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:1:1:	C-3:O-1:O-1:	C-3:	C-3:O-1:O-1:	C(COO)(O)2	O(CCO)	C(COO)(O)2	C(COO)(O)2	O(CCO)	C(COO)(O)2	117.0177	1.543	329	117.0177	2.380	329	117.0177	2.380	329	116.9193	4.882	335	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:2:1:	C-3:H-1:O-1:	C-3:	C-3:N-2:H-1:	C(CHN)(H)(O)	O(CCH)	C(CHO)(NN)(H)	C(CHN)(H)(O)	O(CCH)	C(CHO)(NN)(H)	124.2360	0.878	2	124.2360	0.771	2	124.2360	0.771	2	116.5565	4.339	289	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:2:1:	C-3:O-1:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(O)2	O(CCO)	C(COO)(OC)(O)	C(COO)(O)2	O(CCO)	C(COO)(OC)(O)	115.8800	2.446	4	115.8800	5.981	4	116.5030	3.951	287	116.5565	4.339	289	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:2:1:	C-3:O-1:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(O)2	O(CCO)	C(COO)(OD)(O)	C(COO)(O)2	O(CCO)	C(COO)(OD)(O)	115.8310	1.216	2	115.8310	1.479	2	116.5030	3.951	287	116.5565	4.339	289	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:2:1:	C-3:O-1:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(O)2	O(CCO)	C(COO)(OH)(O)	C(COO)(O)2	O(CCO)	C(COO)(OH)(O)	116.5166	1.989	281	116.5166	3.957	281	116.5030	3.951	287	116.5565	4.339	289	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:2:2:	C-3:O-1:O-1:	C-3:	C-3:O-2:O-2:	C(COO)(O)2	O(CCO)	C(COO)(OPt)2	C(COO)(O)2	O(CCO)	C(COO)(OPt)2	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:Cl-1:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(Cl)(O)	O(CClC)	C(CClO)(NSS)(O)	C(CNO)(Cl)(O)	O(CClC)	C(CClO)(NSS)(O)	124.1080	0.000	1	124.1080	0.000	1	124.1080	0.000	1	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:F-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(F)(O)	O(CCF)	C(CCO)(CFO)(H)	C(CCH)(F)(O)	O(CCF)	C(CCO)(CFO)(H)	129.4040	0.000	1	129.4040	0.000	1	129.4040	0.000	1	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(H)(O)	O(CCH)	C(CC[6a]N)(CHO)(Br)	C(CBrC)(H)(O)	O(CCH)	C(CC[6a]N)(CHO)(Br)	125.4617	1.131	3	125.4617	1.279	3	125.8440	1.028	5	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(H)(O)	O(CCH)	C(CHO)2(Br)	C(CBrC)(H)(O)	O(CCH)	C(CHO)2(Br)	126.4175	0.677	2	126.4175	0.458	2	125.8440	1.028	5	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CCH)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CCH)(CHO)(H)	126.2659	2.429	7	126.2659	5.898	7	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[5]Cl)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[5]Cl)(CHO)(H)	123.2160	0.509	2	123.2160	0.259	2	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[5]H)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[5]H)(CHO)(H)	126.3395	1.110	4	126.3395	1.231	4	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[5a]H)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[5a]H)(CHO)(H)	125.0000	1.461	5	125.0000	2.134	5	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6]H)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6]H)(CHO)(H)	125.7550	0.107	2	125.7550	0.012	2	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]C)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]C)(CHO)(H)	123.6485	0.462	2	123.6485	0.213	2	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]C[5])(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]C[5])(CHO)(H)	124.6797	0.123	3	124.6797	0.015	3	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]Cl)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]Cl)(CHO)(H)	123.8570	0.000	1	123.8570	0.000	1	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]H)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]H)(CHO)(H)	125.8661	0.994	7	125.8661	0.989	7	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]N)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]N)(CHO)(H)	124.8840	0.000	1	124.8840	0.000	1	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]N[5a])(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]N[5a])(CHO)(H)	123.6001	0.646	7	123.6001	0.417	7	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]O)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]O)(CHO)(H)	125.3630	0.000	1	125.3630	0.000	1	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CC[6a]Ru)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CC[6a]Ru)(CHO)(H)	122.1730	0.000	1	122.1730	0.000	1	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CHH)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CHH)(CHO)(H)	125.2880	0.263	2	125.2880	0.069	2	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CN[6]H)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CN[6]H)(CHO)(H)	126.5510	0.069	2	126.5510	0.005	2	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(H)(O)	O(CCH)	C(CRuH)(CHO)(H)	C(CCH)(H)(O)	O(CCH)	C(CRuH)(CHO)(H)	126.4660	0.000	1	126.4660	0.000	1	125.1288	2.580	48	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(H)(O)	O(CCH)	C(C[5]C[5,6]C[5])(CHO)(H)	C(CC[5]H)(H)(O)	O(CCH)	C(C[5]C[5,6]C[5])(CHO)(H)	122.0690	0.440	2	122.0690	0.193	2	122.6767	1.204	3	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5])(CHO)(H)	C(CC[5]H)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5])(CHO)(H)	123.8920	0.000	1	123.8920	0.000	1	122.6767	1.204	3	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C[6,6]-3:C-3:H-1:	C(CC[6,6]H)(H)(O)	O(CCH)	C(C[6,6]C[3x6]C[6,6])(CHO)(H)	C(CC[6,6]H)(H)(O)	O(CCH)	C(C[6,6]C[3x6]C[6,6])(CHO)(H)	125.0665	0.011	2	125.0665	0.000	2	125.0665	0.000	2	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:H-1:O-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHO)(H)	C(CC[6a]H)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHO)(H)	109.2790	0.000	1	109.2790	0.000	1	109.2790	0.000	1	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(O)2	O(CCO)	C(CCC)(COO)(H)	C(CCH)(O)2	O(CCO)	C(CCC)(COO)(H)	118.9945	2.481	2	118.9945	6.157	2	118.2836	3.390	781	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(O)2	O(CCO)	C(CCH)(COO)(H)	C(CCH)(O)2	O(CCO)	C(CCH)(COO)(H)	118.3272	1.865	667	118.3272	3.479	667	118.2836	3.390	781	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(O)2	O(CCO)	C(CC[6]H)(COO)(H)	C(CCH)(O)2	O(CCO)	C(CC[6]H)(COO)(H)	118.2155	1.115	8	118.2155	1.243	8	118.2836	3.390	781	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(O)2	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(O)2	O(CCO)	C(CC[6a]H)(COO)(H)	118.0311	1.675	98	118.0311	2.806	98	118.2836	3.390	781	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(O)2	O(CCO)	C(CHH)(COO)(H)	C(CCH)(O)2	O(CCO)	C(CHH)(COO)(H)	117.9120	1.085	2	117.9120	1.177	2	118.2836	3.390	781	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(O)2	O(CCO)	C(CN[6]C)(COO)(H)	C(CCH)(O)2	O(CCO)	C(CN[6]C)(COO)(H)	117.1778	2.900	4	117.1778	8.409	4	118.2836	3.390	781	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(O)2	O(CCO)	C(COO)(NCH)(O)	C(CNO)(O)2	O(CCO)	C(COO)(NCH)(O)	115.9150	0.624	2	115.9150	0.389	2	116.2379	0.803	12	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(O)2	O(CCO)	C(COO)(NHH)(O)	C(CNO)(O)2	O(CCO)	C(COO)(NHH)(O)	116.3025	0.954	10	116.3025	0.910	10	116.2379	0.803	12	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:1:	C-3:O-1:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(O)2	O(CCO)	C(NC[6a]H)(COO)(O)	C(CNO)(O)2	O(CCO)	C(NC[6a]H)(COO)(O)	116.1575	0.774	4	116.1575	0.598	4	116.1575	0.598	4	118.7126	6.554	858	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:H-1:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(H)(O)	O(CCH)	C(CCN)(CHO)(CN)	C(CCC)(H)(O)	O(CCH)	C(CCN)(CHO)(CN)	125.9485	0.398	2	125.9485	0.158	2	125.9260	0.081	3	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:H-1:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(H)(O)	O(CCH)	C(CC[6a]H)(CHO)(CN)	C(CCC)(H)(O)	O(CCH)	C(CC[6a]H)(CHO)(CN)	125.8810	0.000	1	125.8810	0.000	1	125.9260	0.081	3	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:H-1:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(H)(O)	O(CCH)	C(CCO)(CHO)(NN)	C(CCN)(H)(O)	O(CCH)	C(CCO)(CHO)(NN)	122.2465	0.235	2	122.2465	0.055	2	123.0118	0.813	4	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:H-1:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(H)(O)	O(CCH)	C(CC[6a]O)(CHO)(NN)	C(CCN)(H)(O)	O(CCH)	C(CC[6a]O)(CHO)(NN)	123.7770	0.201	2	123.7770	0.040	2	123.0118	0.813	4	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:H-1:O-1:	C-3:	C[5]-3:C-3:C-2:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]N[5])(CHO)(CN)	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]N[5])(CHO)(CN)	125.0640	0.000	1	125.0640	0.000	1	125.0640	0.000	1	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:H-1:O-1:	C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHO)(CN)	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHO)(CN)	126.6220	0.000	1	126.6220	0.000	1	126.6220	0.000	1	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:O-1:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(O)2	O(CCO)	C(CC[5a]H)(COO)(CN)	C(CCC)(O)2	O(CCO)	C(CC[5a]H)(COO)(CN)	117.0195	0.467	2	117.0195	0.218	2	117.5951	2.772	14	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:O-1:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(O)2	O(CCO)	C(CC[6a]H)(COO)(CN)	C(CCC)(O)2	O(CCO)	C(CC[6a]H)(COO)(CN)	117.3398	1.239	10	117.3398	1.535	10	117.5951	2.772	14	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:O-1:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(O)2	O(CCO)	C(COO)2(CN)	C(CCC)(O)2	O(CCO)	C(COO)2(CN)	119.4470	3.719	2	119.4470	13.834	2	117.5951	2.772	14	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:O-1:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(O)2	O(CCO)	C(CHH)(COO)(OP)	C(CCO)(O)2	O(CCO)	C(CHH)(COO)(OP)	116.7320	0.086	2	116.7320	0.007	2	116.7320	0.007	2	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:2:	C-3:O-1:O-1:	C-3:	C[5]-3:C-3:N-2:	C(CC[5]N)(O)2	O(CCO)	C(C[5]C[5]N[5])(COO)(NO)	C(CC[5]N)(O)2	O(CCO)	C(C[5]C[5]N[5])(COO)(NO)	115.8400	2.537	2	115.8400	6.437	2	115.8400	6.437	2	119.7402	15.051	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[5a]C[6a])(CC[6a]O)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[5a]C[6a])(CC[6a]O)(CHO)	123.4880	0.000	1	123.4880	0.000	1	124.5577	2.677	4	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[5a]H)(CCC)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[5a]H)(CCC)(CHO)	124.0095	1.262	2	124.0095	1.593	2	124.5577	2.677	4	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[6a]H)(CCH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[6a]H)(CCH)(CHO)	126.7240	0.000	1	126.7240	0.000	1	124.5577	2.677	4	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(H)(O)	O(CCH)	C(CCH)(CHO)(NOO)	C(CCN)(H)(O)	O(CCH)	C(CCH)(CHO)(NOO)	124.1740	0.000	1	124.1740	0.000	1	124.7110	0.326	3	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(H)(O)	O(CCH)	C(CC[6a]C)(CHO)(NSS)	C(CCN)(H)(O)	O(CCH)	C(CC[6a]C)(CHO)(NSS)	124.6480	0.000	1	124.6480	0.000	1	124.7110	0.326	3	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(H)(O)	O(CCH)	C(CHO)2(NCH)	C(CCN)(H)(O)	O(CCH)	C(CHO)2(NCH)	125.3110	0.000	1	125.3110	0.000	1	124.7110	0.326	3	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5])(CCO)(CHO)	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5])(CCO)(CHO)	122.2180	0.000	1	122.2180	0.000	1	126.1645	5.159	8	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]N[5])(CC[6]H)(CHO)	125.8460	0.000	1	125.8460	0.000	1	126.1645	5.159	8	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]N[5])(CHO)2	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]N[5])(CHO)2	127.0427	2.364	4	127.0427	5.587	4	126.1645	5.159	8	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]N[5]S[5])(CHO)2	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]N[5]S[5])(CHO)2	126.5405	0.555	2	126.5405	0.308	2	126.1645	5.159	8	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6]2)(CHO)2	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6]2)(CHO)2	129.7075	0.216	2	129.7075	0.047	2	127.7973	4.914	4	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]N[6]O[6])(CHO)2	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]N[6]O[6])(CHO)2	125.8870	0.317	2	125.8870	0.100	2	127.7973	4.914	4	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CC[6a]H)(CHO)	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CC[6a]H)(CHO)	125.1520	0.380	6	125.1520	0.145	6	125.8229	1.832	14	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CC[6a]N)(CHO)	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CC[6a]N)(CHO)	124.1770	0.382	2	124.1770	0.146	2	125.8229	1.832	14	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHN)(CHO)	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHN)(CHO)	126.3680	0.999	3	126.3680	0.998	3	125.8229	1.832	14	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHO)2	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]2)(CHO)2	128.1185	0.460	2	128.1185	0.212	2	125.8229	1.832	14	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:H-1:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]N[6a])(CHN)(CHO)	C(CC[6a]C)(H)(O)	O(CCH)	C(C[6a]C[6a]N[6a])(CHN)(CHO)	126.9130	0.000	1	126.9130	0.000	1	125.8229	1.832	14	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:O-1:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(O)2	O(CCO)	C(CC[5a]H)(COO)2	C(CCC)(O)2	O(CCO)	C(CC[5a]H)(COO)2	118.0210	0.266	2	118.0210	0.071	2	118.0210	0.071	2	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:O-1:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(O)2	O(CCO)	C(CC[6a]H)(COO)(NCH)	C(CCN)(O)2	O(CCO)	C(CC[6a]H)(COO)(NCH)	118.4555	0.131	2	118.4555	0.017	2	118.4555	0.017	2	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:O-1:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(O)2	O(CCO)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	C(CC[6a]C[5])(O)2	O(CCO)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	118.2280	3.332	4	118.2280	11.105	4	118.2280	11.105	4	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:O-1:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(O)2	O(CCO)	C(N[6]C[6]2)(CCH)(COO)	C(CN[6]C)(O)2	O(CCO)	C(N[6]C[6]2)(CCH)(COO)	116.3865	1.764	28	116.3865	3.111	28	116.4038	2.807	32	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:3:3:	C-3:O-1:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(O)2	O(CCO)	C(N[6]C[6]2)(CN[6]C)(COO)	C(CN[6]C)(O)2	O(CCO)	C(N[6]C[6]2)(CN[6]C)(COO)	116.5245	0.995	4	116.5245	0.989	4	116.4038	2.807	32	120.8928	24.391	73	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:4:3:	C-3:H-1:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[5a]H)(CCHH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[5a]H)(CCHH)(CHO)	123.6690	0.000	1	123.6690	0.000	1	123.8440	0.061	2	121.1721	20.243	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:4:3:	C-3:H-1:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[6a]H)(CCCH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[6a]H)(CCCH)(CHO)	124.0190	0.000	1	124.0190	0.000	1	123.8440	0.061	2	121.1721	20.243	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:4:3:	C-3:H-1:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5])(CH3)(CHO)	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5])(CH3)(CHO)	121.7190	0.000	1	121.7190	0.000	1	121.7190	0.000	1	121.1721	20.243	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	3:4:3:	C-3:O-1:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(O)2	O(CCO)	C(CC[6]C)(CSiHH)(COO)	C(CCC)(O)2	O(CCO)	C(CC[6]C)(CSiHH)(COO)	119.6995	5.720	4	119.6995	32.716	4	119.6995	32.716	4	121.1721	20.243	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:1:	C-3:O-1:O-1:	C-3:	C-4:C-3:H-1:	C(CCH)(O)2	O(CCO)	C(CCHH)(COO)(H)	C(CCH)(O)2	O(CCO)	C(CCHH)(COO)(H)	117.8360	1.780	2	117.8360	3.170	2	117.8360	3.170	2	117.5130	1.175	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:1:	C-3:O-1:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(O)2	O(CCO)	C(CCHH)(COO)(O)	C(CCO)(O)2	O(CCO)	C(CCHH)(COO)(O)	117.4322	1.010	8	117.4322	1.020	8	117.4322	1.020	8	117.5130	1.175	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:2:	C-3:H-1:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(H)(O)	O(CCH)	C(CCHH)(CHO)(NO)	C(CCN)(H)(O)	O(CCH)	C(CCHH)(CHO)(NO)	123.7470	0.000	1	123.7470	0.000	1	123.7470	0.000	1	119.3107	18.275	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:2:	C-3:O-1:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(O)2	O(CCO)	C(CH3)(COO)(NO)	C(CCN)(O)2	O(CCO)	C(CH3)(COO)(NO)	117.0925	2.651	2	117.0925	7.028	2	117.0925	7.028	2	119.3107	18.275	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CCCH)(CHH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CCCH)(CHH)(CHO)	125.0575	0.029	2	125.0575	0.001	2	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CCHH)(CCC)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CCHH)(CCC)(CHO)	124.9045	1.112	2	124.9045	1.237	2	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CCHH)(CCH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CCHH)(CCH)(CHO)	125.6883	1.114	6	125.6883	1.242	6	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CCHH)(CHN)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CCHH)(CHN)(CHO)	124.1400	0.000	1	124.1400	0.000	1	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[5]HH)(CC[6]H)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[5]HH)(CC[6]H)(CHO)	125.2440	0.000	1	125.2440	0.000	1	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[5a]C[6a]H)(CHH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[5a]C[6a]H)(CHH)(CHO)	124.9520	0.363	2	124.9520	0.132	2	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CC[6a]CH)(CCH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CC[6a]CH)(CCH)(CHO)	124.5740	0.000	1	124.5740	0.000	1	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(H)(O)	O(CCH)	C(CH3)(CCH)(CHO)	C(CCC)(H)(O)	O(CCH)	C(CH3)(CCH)(CHO)	125.1305	0.682	4	125.1305	0.465	4	125.1809	0.682	19	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5]O)(CHH)(CHO)	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5,6a]C[5]O)(CHH)(CHO)	124.4730	0.000	1	124.4730	0.000	1	124.6890	0.426	3	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]2H)(CCH)(CHO)	C(CC[5]C)(H)(O)	O(CCH)	C(C[5]C[5]2H)(CCH)(CHO)	124.7970	0.884	2	124.7970	0.781	2	124.6890	0.426	3	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6,6a]N[6]H)(CHH)(CHO)	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6,6a]N[6]H)(CHH)(CHO)	122.2930	0.000	1	122.2930	0.000	1	124.3410	4.393	3	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6]2H)(CCH)(CHO)	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6]2H)(CCH)(CHO)	126.4820	0.000	1	126.4820	0.000	1	124.3410	4.393	3	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6]N[6]H)(CHH)(CHO)	C(CC[6]C)(H)(O)	O(CCH)	C(C[6]C[6]N[6]H)(CHH)(CHO)	124.2480	0.000	1	124.2480	0.000	1	124.3410	4.393	3	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:H-1:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(H)(O)	O(CCH)	C(PC[6a]3)(CCH)(CHO)	C(CCP)(H)(O)	O(CCH)	C(PC[6a]3)(CCH)(CHO)	126.0950	0.502	2	126.0950	0.252	2	126.0950	0.252	2	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:O-1:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(O)2	O(CCO)	C(CC[6]HH)(CHH)(COO)	C(CCC)(O)2	O(CCO)	C(CC[6]HH)(CHH)(COO)	119.2520	3.200	2	119.2520	10.242	2	119.2520	10.242	2	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:3:3:	C-3:O-1:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(O)2	O(CCO)	C(C[5]C[5,5]C[6a]O[5])(CHH)(COO)	C(CC[5]C)(O)2	O(CCO)	C(C[5]C[5,5]C[6a]O[5])(CHH)(COO)	116.4560	11.015	2	116.4560	121.337	2	116.4560	121.337	2	124.1656	11.628	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:1:1:	3:	4:4:3:	C-3:O-1:O-1:	C-3:	P-4:P-4:C-3:	C(CPP)(O)2	O(CCO)	C(PC[6a]3)2(COO)	C(CPP)(O)2	O(CCO)	C(PC[6a]3)2(COO)	116.1405	1.715	2	116.1405	2.940	2	116.1405	2.940	2	116.1405	2.940	2	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:1:	C-3:O-2:O-1:	C-3:	C-2:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6])(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6])(COO)(H)	124.5800	2.533	2	124.5800	6.415	2	124.5800	6.415	2	123.8315	3.018	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:1:	C-3:O-2:O-1:	C-3:	N-2:C-3:O-1:	C(CNO)(OC)(O)	O(CCO)	C(NC[5])(COO)(O)	C(CNO)(OC)(O)	O(CCO)	C(NC[5])(COO)(O)	122.6370	0.000	1	122.6370	0.000	1	123.0830	0.398	2	123.8315	3.018	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:1:	C-3:O-2:O-1:	C-3:	N-2:C-3:O-1:	C(CNO)(OC)(O)	O(CCO)	C(NC[6a])(COO)(O)	C(CNO)(OC)(O)	O(CCO)	C(NC[6a])(COO)(O)	123.5290	0.000	1	123.5290	0.000	1	123.0830	0.398	2	123.8315	3.018	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:C-2:O-1:	C-3:	C-2:C-3:N-3:	C(CCN)(CC)(O)	O(CCC)	C(CC[6a])(CCO)(NSS)	C(CCN)(CC)(O)	O(CCC)	C(CC[6a])(CCO)(NSS)	118.8790	0.000	1	118.8790	0.000	1	118.8790	0.000	1	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	C-2:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5])(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[5])(COO)2	123.5175	0.508	2	123.5175	0.258	2	123.5175	0.258	2	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	I-2:C-3:C-3:	C(CCI)(OC)(O)	O(CCO)	C(IC[6a])(COO)2	C(CCI)(OC)(O)	O(CCO)	C(IC[6a])(COO)2	125.6430	0.222	2	125.6430	0.049	2	125.6430	0.049	2	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	N-2:C-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NC[6a])(CCP)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NC[6a])(CCP)(COO)	124.1420	0.660	2	124.1420	0.436	2	124.1420	0.436	2	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	O-2:C-3:C-3:	C(CCO)(OC)(O)	O(CCO)	C(OC[5])(CCO)(COO)	C(CCO)(OC)(O)	O(CCO)	C(OC[5])(CCO)(COO)	122.8450	0.000	1	122.8450	0.000	1	123.8957	4.485	8	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	O-2:C-3:C-3:	C(CCO)(OC)(O)	O(CCO)	C(OC[6a])(CCH)(COO)	C(CCO)(OC)(O)	O(CCO)	C(OC[6a])(CCH)(COO)	121.9825	1.235	2	121.9825	1.526	2	123.8957	4.485	8	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	O-2:C-3:C-3:	C(CCO)(OC)(O)	O(CCO)	C(OC[6a])(CIrC)(COO)	C(CCO)(OC)(O)	O(CCO)	C(OC[6a])(CIrC)(COO)	125.6105	3.781	2	125.6105	14.295	2	123.8957	4.485	8	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	O-2:C-3:C-3:	C(CCO)(OC)(O)	O(CCO)	C(OC[6a])(CRhC)(COO)	C(CCO)(OC)(O)	O(CCO)	C(OC[6a])(CRhC)(COO)	124.6415	0.394	2	124.6415	0.155	2	123.8957	4.485	8	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	O-2:C-3:C-3:	C(CCO)(OC)(O)	O(CCO)	C(OP[6])(CHH)(COO)	C(CCO)(OC)(O)	O(CCO)	C(OP[6])(CHH)(COO)	123.8520	0.000	1	123.8520	0.000	1	123.8957	4.485	8	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	S-2:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[3x3,4,3x5,14x6])(CCC)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[3x3,4,3x5,14x6])(CCC)(COO)	124.7690	0.000	1	124.7690	0.000	1	123.0940	0.767	6	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	S-2:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[6])(CCH)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[6])(CCH)(COO)	122.6240	0.000	1	122.6240	0.000	1	123.0940	0.767	6	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	S-2:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[6a])(CCC)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[6a])(CCC)(COO)	123.0285	0.268	2	123.0285	0.072	2	123.0940	0.767	6	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:3:3:	C-3:O-2:O-1:	C-3:	S-2:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[6a])(CCN)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[6a])(CCN)(COO)	122.5570	0.390	2	122.5570	0.152	2	123.0940	0.767	6	123.5816	3.472	21	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	2:4:3:	C-3:O-2:O-1:	C-3:	N-2:C-4:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NN[5a])(CCHH)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NN[5a])(CCHH)(COO)	122.5600	0.000	1	122.5600	0.000	1	122.5600	0.000	1	122.5600	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:N-2:O-1:	C-3:	C-3:C-1:C-1:	C(CCC)(NC)(O)	O(CCN)	C(CNO)(C)2	C(CCC)(NC)(O)	O(CCN)	C(CNO)(C)2	121.1160	0.000	1	121.1160	0.000	1	121.1160	0.000	1	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:Cl-1:Cl-1:	C(CCl2)(OH)(O)	O(CCO)	C(COO)(Cl)2	C(CCl2)(OH)(O)	O(CCO)	C(COO)(Cl)2	123.1980	0.000	1	123.1980	0.000	1	123.1980	0.000	1	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:H-1:H-1:	C(CHH)(OC)(O)	O(CCO)	C(COO)(H)2	C(CHH)(OC)(O)	O(CCO)	C(COO)(H)2	125.4100	0.000	1	125.4100	0.000	1	125.3072	36.458	5	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:H-1:H-1:	C(CHH)(OH)(O)	O(CCO)	C(COO)(H)2	C(CHH)(OH)(O)	O(CCO)	C(COO)(H)2	129.6545	8.315	2	129.6545	69.137	2	125.3072	36.458	5	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:H-1:H-1:	C(CHH)(OPd)(O)	O(CCO)	C(COO)(H)2	C(CHH)(OPd)(O)	O(CCO)	C(COO)(H)2	120.6010	0.000	1	120.6010	0.000	1	125.3072	36.458	5	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:H-1:H-1:	C(CHH)(OZn)(O)	O(CCO)	C(COO)(H)2	C(CHH)(OZn)(O)	O(CCO)	C(COO)(H)2	121.2160	0.000	1	121.2160	0.000	1	125.3072	36.458	5	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:O-1:O-1:	C(COO)(OC)(O)	O(CCO)	C(COO)(O)2	C(COO)(OC)(O)	O(CCO)	C(COO)(O)2	124.2400	0.000	2	124.2400	0.000	2	121.6159	0.968	142	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:O-1:O-1:	C(COO)(OD)(O)	O(CCO)	C(COO)(O)2	C(COO)(OD)(O)	O(CCO)	C(COO)(O)2	120.9750	0.000	1	120.9750	0.000	1	121.6159	0.968	142	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:1:1:	C-3:O-2:O-1:	C-3:	C-3:O-1:O-1:	C(COO)(OH)(O)	O(CCO)	C(COO)(O)2	C(COO)(OH)(O)	O(CCO)	C(COO)(O)2	121.5828	0.941	139	121.5828	0.885	139	121.6159	0.968	142	121.7471	2.369	149	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:C-2:O-1:	C-3:	C-3:C-2:O-1:	C(CCO)(CC)(O)	O(CCC)	C(CCO)(CC)(O)	C(CCO)(CC)(O)	O(CCC)	C(CCO)(CC)(O)	112.9458	13.263	3	112.9458	175.903	3	112.9458	175.903	3	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:N-2:O-1:	C-3:	C-3:N-2:O-1:	C(CNO)(NC)(O)	O(CCN)	C(CNO)(NC)(O)	C(CNO)(NC)(O)	O(CCN)	C(CNO)(NC)(O)	120.7185	0.226	2	120.7185	0.051	2	120.7185	0.051	2	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:C-2:H-1:	C(CCH)(OC)(O)	O(CCO)	C(COO)(CC)(H)	C(CCH)(OC)(O)	O(CCO)	C(COO)(CC)(H)	125.4670	2.503	2	125.4670	6.266	2	126.0952	2.687	4	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:C-2:H-1:	C(CCH)(OC)(O)	O(CCO)	C(COO)(CN)(H)	C(CCH)(OC)(O)	O(CCO)	C(COO)(CN)(H)	127.0520	0.000	1	127.0520	0.000	1	126.0952	2.687	4	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:C-2:H-1:	C(CCH)(OC)(O)	O(CCO)	C(COO)(CRu)(H)	C(CCH)(OC)(O)	O(CCO)	C(COO)(CRu)(H)	126.3950	0.000	1	126.3950	0.000	1	126.0952	2.687	4	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:N-2:Br-1:	C(CBrN)(OC)(O)	O(CCO)	C(COO)(NN)(Br)	C(CBrN)(OC)(O)	O(CCO)	C(COO)(NN)(Br)	122.6310	0.000	1	122.6310	0.000	1	122.6310	0.000	1	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:N-2:Cl-1:	C(CClN)(OC)(O)	O(CCO)	C(COO)(NN)(Cl)	C(CClN)(OC)(O)	O(CCO)	C(COO)(NN)(Cl)	123.4665	0.565	4	123.4665	0.319	4	123.4665	0.319	4	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:N-2:H-1:	C(CHN)(OC)(O)	O(CCO)	C(COO)(NN)(H)	C(CHN)(OC)(O)	O(CCO)	C(COO)(NN)(H)	124.5590	2.343	9	124.5590	5.489	9	124.5590	5.489	9	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OC)(O)	O(CCO)	C(COO)(OC)(O)	C(COO)(OC)(O)	O(CCO)	C(COO)(OC)(O)	123.2416	0.969	39	123.2416	0.939	39	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OC)(O)	O(CCO)	C(COO)(OIr)(O)	C(COO)(OC)(O)	O(CCO)	C(COO)(OIr)(O)	122.0910	0.000	2	122.0910	0.000	2	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OCo)(O)	O(CCO)	C(COO)(OCo)(O)	C(COO)(OCo)(O)	O(CCO)	C(COO)(OCo)(O)	120.2691	1.499	79	120.2691	2.247	79	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OCu)(O)	O(CCO)	C(COO)(OCu)(O)	C(COO)(OCu)(O)	O(CCO)	C(COO)(OCu)(O)	119.5502	0.625	15	119.5502	0.391	15	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OFe)(O)	O(CCO)	C(COO)(OFe)(O)	C(COO)(OFe)(O)	O(CCO)	C(COO)(OFe)(O)	120.2414	1.351	59	120.2414	1.825	59	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OH)(O)	O(CCO)	C(COO)(OH)(O)	C(COO)(OH)(O)	O(CCO)	C(COO)(OH)(O)	121.2017	1.132	125	121.2017	1.282	125	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OIr)(O)	O(CCO)	C(COO)(OC)(O)	C(COO)(OIr)(O)	O(CCO)	C(COO)(OC)(O)	116.2880	0.000	2	116.2880	0.000	2	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OMn)(O)	O(CCO)	C(COO)(OMn)(O)	C(COO)(OMn)(O)	O(CCO)	C(COO)(OMn)(O)	117.8842	0.629	4	117.8842	0.395	4	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OMo)(O)	O(CCO)	C(COO)(OMo)(O)	C(COO)(OMo)(O)	O(CCO)	C(COO)(OMo)(O)	120.4054	0.861	34	120.4054	0.741	34	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(ONi)(O)	O(CCO)	C(COO)(ONi)(O)	C(COO)(ONi)(O)	O(CCO)	C(COO)(ONi)(O)	118.7897	0.421	4	118.7897	0.178	4	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OPt)(O)	O(CCO)	C(COO)(OPt)(O)	C(COO)(OPt)(O)	O(CCO)	C(COO)(OPt)(O)	120.0976	1.148	14	120.0976	1.319	14	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(ORh)(O)	O(CCO)	C(COO)(ORh)(O)	C(COO)(ORh)(O)	O(CCO)	C(COO)(ORh)(O)	120.0440	0.962	2	120.0440	0.925	2	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(ORu)(O)	O(CCO)	C(COO)(ORu)(O)	C(COO)(ORu)(O)	O(CCO)	C(COO)(ORu)(O)	119.9145	0.235	4	119.9145	0.055	4	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OSb)(O)	O(CCO)	C(COO)(OSb)(O)	C(COO)(OSb)(O)	O(CCO)	C(COO)(OSb)(O)	121.5045	0.197	2	121.5045	0.039	2	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OSi)(O)	O(CCO)	C(COO)(OSi)(O)	C(COO)(OSi)(O)	O(CCO)	C(COO)(OSi)(O)	122.2065	0.120	2	122.2065	0.014	2	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OSn)(O)	O(CCO)	C(COO)(OSn)(O)	C(COO)(OSn)(O)	O(CCO)	C(COO)(OSn)(O)	119.1292	0.934	29	119.1292	0.872	29	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(OZn)(O)	O(CCO)	C(COO)(OZn)(O)	C(COO)(OZn)(O)	O(CCO)	C(COO)(OZn)(O)	118.6890	0.049	2	118.6890	0.002	2	120.6777	2.557	418	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:S-2:O-1:	C-3:	C-3:S-2:O-1:	C(COS)(SCu)(O)	O(CCS)	C(COS)(SCu)(O)	C(COS)(SCu)(O)	O(CCS)	C(COS)(SCu)(O)	116.3007	0.213	4	116.3007	0.045	4	117.3506	0.799	72	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:S-2:O-1:	C-3:	C-3:S-2:O-1:	C(COS)(SFe)(O)	O(CCS)	C(COS)(SFe)(O)	C(COS)(SFe)(O)	O(CCS)	C(COS)(SFe)(O)	117.6003	0.678	12	117.6003	0.460	12	117.3506	0.799	72	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:S-2:O-1:	C-3:	C-3:S-2:O-1:	C(COS)(SNi)(O)	O(CCS)	C(COS)(SNi)(O)	C(COS)(SNi)(O)	O(CCS)	C(COS)(SNi)(O)	117.6827	0.494	32	117.6827	0.244	32	117.3506	0.799	72	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:S-2:O-1:	C-3:	C-3:S-2:O-1:	C(COS)(SPd)(O)	O(CCS)	C(COS)(SPd)(O)	C(COS)(SPd)(O)	O(CCS)	C(COS)(SPd)(O)	116.7977	0.470	6	116.7977	0.221	6	117.3506	0.799	72	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:S-2:O-1:	C-3:	C-3:S-2:O-1:	C(COS)(SPt)(O)	O(CCS)	C(COS)(SPt)(O)	C(COS)(SPt)(O)	O(CCS)	C(COS)(SPt)(O)	116.7257	1.369	14	116.7257	1.875	14	117.3506	0.799	72	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:1:	C-3:S-2:O-1:	C-3:	C-3:S-2:O-1:	C(COS)(SRu)(O)	O(CCS)	C(COS)(SRu)(O)	C(COS)(SRu)(O)	O(CCS)	C(COS)(SRu)(O)	118.0120	0.500	4	118.0120	0.250	4	117.3506	0.799	72	120.3016	5.311	513	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:N-2:O-1:	C-3:	C-3:C-2:C-2:	C(CCC)(NH)(O)	O(CCN)	C(CNO)(CN)2	C(CCC)(NH)(O)	O(CCN)	C(CNO)(CN)2	120.6785	0.429	4	120.6785	0.184	4	120.6785	0.184	4	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:O-2:O-1:	C-3:	C-3:C-2:C-2:	C(CCC)(OC)(O)	O(CCO)	C(COO)(CC)(CH)	C(CCC)(OC)(O)	O(CCO)	C(COO)(CC)(CH)	128.3840	0.000	1	128.3840	0.000	1	126.4693	2.912	3	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:O-2:O-1:	C-3:	C-3:C-2:C-2:	C(CCC)(OC)(O)	O(CCO)	C(COO)(CN)2	C(CCC)(OC)(O)	O(CCO)	C(COO)(CN)2	125.5120	0.570	2	125.5120	0.325	2	126.4693	2.912	3	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:O-2:O-1:	C-3:	C-3:C-2:N-2:	C(CCN)(OC)(O)	O(CCO)	C(COO)(CN)(NC)	C(CCN)(OC)(O)	O(CCO)	C(COO)(CN)(NC)	123.5840	0.000	1	123.5840	0.000	1	123.2780	2.402	8	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:O-2:O-1:	C-3:	C-3:C-2:N-2:	C(CCN)(OC)(O)	O(CCO)	C(COO)(CN)(NN)	C(CCN)(OC)(O)	O(CCO)	C(COO)(CN)(NN)	124.1525	1.809	2	124.1525	3.274	2	123.2780	2.402	8	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:O-2:O-1:	C-3:	C-3:C-2:N-2:	C(CCN)(OC)(O)	O(CCO)	C(COO)(CN)(NO)	C(CCN)(OC)(O)	O(CCO)	C(COO)(CN)(NO)	122.8670	1.664	5	122.8670	2.769	5	123.2780	2.402	8	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:O-2:O-1:	C-3:	C-3:O-2:N-2:	C(CNO)(OCo)(O)	O(CCO)	C(COO)(OCo)(NC)	C(CNO)(OCo)(O)	O(CCO)	C(COO)(OCo)(NC)	119.3590	0.000	1	119.3590	0.000	1	119.3590	0.000	1	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:2:	C-3:O-2:O-1:	C-3:	C-3:O-2:O-2:	C(COO)(OBa)(O)	O(CCO)	C(COO)(OBa)(OH)	C(COO)(OBa)(O)	O(CCO)	C(COO)(OBa)(OH)	118.3450	0.000	1	118.3450	0.000	1	118.3450	0.000	1	122.7088	7.185	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:I-2:C-3:	C(CCI)(OC)(O)	O(CCO)	C(CC[6a]O)(IC[6a])(COO)	C(CCI)(OC)(O)	O(CCO)	C(CC[6a]O)(IC[6a])(COO)	126.9340	0.000	1	126.9340	0.000	1	126.9340	0.000	1	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:O-2:C-3:	C(CCO)(OH)(O)	O(CCO)	C(CC[6a]H)(OC[6a])(COO)	C(CCO)(OH)(O)	O(CCO)	C(CC[6a]H)(OC[6a])(COO)	120.3490	0.000	1	120.3490	0.000	1	120.3490	0.000	1	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:S-2:C-3:	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]N)(SC[6a])(COO)	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]N)(SC[6a])(COO)	124.0000	0.587	2	124.0000	0.344	2	124.0836	0.130	5	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:S-2:C-3:	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]O)(SC[6a])(COO)	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]O)(SC[6a])(COO)	124.2995	0.008	2	124.2995	0.000	2	124.0836	0.130	5	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:S-2:C-3:	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]S)(SC[6a])(COO)	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]S)(SC[6a])(COO)	123.8190	0.000	1	123.8190	0.000	1	124.0836	0.130	5	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:Se-2:C-3:	C(CSeC)(OC)(O)	O(CCO)	C(CSeC)(SeIr)(COO)	C(CSeC)(OC)(O)	O(CCO)	C(CSeC)(SeIr)(COO)	122.6550	1.332	2	122.6550	1.775	2	124.5588	2.669	6	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:Se-2:C-3:	C(CSeC)(OC)(O)	O(CCO)	C(CSeC)(SePd)(COO)	C(CSeC)(OC)(O)	O(CCO)	C(CSeC)(SePd)(COO)	125.6305	0.431	2	125.6305	0.185	2	124.5588	2.669	6	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C-3:Se-2:C-3:	C(CSeC)(OC)(O)	O(CCO)	C(CSnC)(SePt)(COO)	C(CSeC)(OC)(O)	O(CCO)	C(CSnC)(SePt)(COO)	125.3910	0.675	2	125.3910	0.455	2	124.5588	2.669	6	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:2:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:N-2:C-3:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(NC[6a])(COO)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(NC[6a])(COO)	123.0403	0.643	4	123.0403	0.414	4	123.0403	0.414	4	123.9538	2.663	17	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:N-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NC)(O)	O(CCN)	C(CCH)(CNO)(H)	C(CCH)(NC)(O)	O(CCN)	C(CCH)(CNO)(H)	124.7060	0.000	1	124.7060	0.000	1	121.4797	8.492	3	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:N-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NC)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(CCH)(NC)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	119.0390	0.000	1	119.0390	0.000	1	121.4797	8.492	3	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:N-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(CCH)(NH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	120.6940	0.000	1	120.6940	0.000	1	121.4797	8.492	3	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:N-2:O-1:	C-3:	C-3:N-3:H-1:	C(CHN)(NH)(O)	O(CCN)	C(CNO)(NOO)(H)	C(CHN)(NH)(O)	O(CCN)	C(CNO)(NOO)(H)	116.6140	0.000	1	116.6140	0.000	1	116.6140	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:N-2:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NC)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C(CC[5a]O)(NC)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	122.4640	0.000	1	122.4640	0.000	1	122.6095	0.042	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:N-2:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NH)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CNO)(O)	C(CC[5a]O)(NH)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CNO)(O)	122.7550	0.000	1	122.7550	0.000	1	122.6095	0.042	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:N-2:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NS)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NS)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	118.5770	0.000	1	118.5770	0.000	1	118.5770	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(OC)(O)	O(CCO)	C(CCC)(COO)(Br)	C(CBrC)(OC)(O)	O(CCO)	C(CCC)(COO)(Br)	122.3545	1.496	2	122.3545	2.237	2	123.4123	2.230	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(Br)	C(CBrC)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(Br)	123.5990	0.461	2	123.5990	0.213	2	123.4123	2.230	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(Br)	C(CBrC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(Br)	125.3960	0.000	1	125.3960	0.000	1	123.4123	2.230	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(OC)(O)	O(CCO)	C(CC[6a]N[4])(COO)(Br)	C(CBrC)(OC)(O)	O(CCO)	C(CC[6a]N[4])(COO)(Br)	123.8852	0.684	5	123.8852	0.467	5	123.4123	2.230	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(OC)(O)	O(CCO)	C(CHN)(COO)(Br)	C(CBrC)(OC)(O)	O(CCO)	C(CHN)(COO)(Br)	124.2830	0.000	1	124.2830	0.000	1	123.4123	2.230	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(OH)(O)	O(CCO)	C(CCH)(COO)(Br)	C(CBrC)(OH)(O)	O(CCO)	C(CCH)(COO)(Br)	119.9350	0.000	1	119.9350	0.000	1	123.4123	2.230	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(OC)(O)	O(CCO)	C(CCH)(COO)(Cl)	C(CClC)(OC)(O)	O(CCO)	C(CCH)(COO)(Cl)	123.9260	0.000	1	123.9260	0.000	1	123.5599	1.991	7	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(OC)(O)	O(CCO)	C(CCN)(COO)(Cl)	C(CClC)(OC)(O)	O(CCO)	C(CCN)(COO)(Cl)	124.0480	0.000	1	124.0480	0.000	1	123.5599	1.991	7	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(OC)(O)	O(CCO)	C(CCS)(COO)(Cl)	C(CClC)(OC)(O)	O(CCO)	C(CCS)(COO)(Cl)	121.8050	0.000	1	121.8050	0.000	1	123.5599	1.991	7	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(Cl)	C(CClC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(Cl)	124.6850	0.106	2	124.6850	0.011	2	123.5599	1.991	7	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(OC)(O)	O(CCO)	C(CHN)(COO)(Cl)	C(CClC)(OC)(O)	O(CCO)	C(CHN)(COO)(Cl)	124.4720	0.000	1	124.4720	0.000	1	123.5599	1.991	7	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(OH)(O)	O(CCO)	C(CCH)(COO)(Cl)	C(CClC)(OH)(O)	O(CCO)	C(CCH)(COO)(Cl)	121.2980	0.000	1	121.2980	0.000	1	123.5599	1.991	7	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:F-1:	C(CCF)(OC)(O)	O(CCO)	C(CC[3]H)(COO)(F)	C(CCF)(OC)(O)	O(CCO)	C(CC[3]H)(COO)(F)	124.1950	0.000	1	124.1950	0.000	1	123.4705	1.050	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:F-1:	C(CCF)(OC)(O)	O(CCO)	C(CC[6a]C)(COO)(F)	C(CCF)(OC)(O)	O(CCO)	C(CC[6a]C)(COO)(F)	122.7460	0.000	1	122.7460	0.000	1	123.4705	1.050	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CBC)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CBC)(COO)(H)	129.5630	0.000	1	129.5630	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CB[5x3,5x5,20x6]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CB[5x3,5x5,20x6]C)(COO)(H)	124.3020	0.000	1	124.3020	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CB[5x3,5x5,20x6]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CB[5x3,5x5,20x6]H)(COO)(H)	125.5649	3.210	7	125.5649	10.304	7	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CCC)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CCC)(COO)(H)	125.9399	1.794	19	125.9399	3.219	19	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CCH)(COO)(H)	125.2644	1.406	152	125.2644	1.978	152	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CCN)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CCN)(COO)(H)	126.1290	1.659	26	126.1290	2.753	26	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CCO)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CCO)(COO)(H)	126.0970	1.781	8	126.0970	3.173	8	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CCP)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CCP)(COO)(H)	125.3560	0.000	1	125.3560	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CCS)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CCS)(COO)(H)	126.2717	1.278	4	126.2717	1.633	4	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[3]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[3]C)(COO)(H)	127.5130	0.000	1	127.5130	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[3]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[3]H)(COO)(H)	126.3338	2.133	4	126.3338	4.548	4	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[4,5x6]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[4,5x6]H)(COO)(H)	125.0850	1.106	2	125.0850	1.223	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[4]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[4]H)(COO)(H)	125.5280	0.000	1	125.5280	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[5,6]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[5,6]H)(COO)(H)	126.6795	0.139	2	126.6795	0.019	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(H)	126.1590	1.967	2	126.1590	3.870	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[5]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[5]H)(COO)(H)	125.3290	1.106	25	125.3290	1.224	25	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[5]N)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[5]N)(COO)(H)	124.7770	0.000	1	124.7770	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[5a]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[5a]C)(COO)(H)	126.9418	0.501	5	126.9418	0.251	5	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[5a]C[6a])(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[5a]C[6a])(COO)(H)	125.4615	2.249	2	125.4615	5.059	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(H)	125.2591	0.846	19	125.2591	0.716	19	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6,6]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6,6]H)(COO)(H)	124.7980	0.730	3	124.7980	0.533	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6]C)(COO)(H)	125.6144	1.689	5	125.6144	2.852	5	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6]H)(COO)(H)	124.5943	2.254	11	124.5943	5.081	11	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]2)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]2)(COO)(H)	126.3982	1.672	6	126.3982	2.796	6	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]B[5])(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]B[5])(COO)(H)	124.2640	0.000	1	124.2640	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]C)(COO)(H)	127.9835	0.309	2	127.9835	0.095	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	125.2215	1.236	110	125.2215	1.527	110	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]N)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]N)(COO)(H)	127.2198	0.980	4	127.2198	0.961	4	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]N[5])(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]N[5])(COO)(H)	127.4893	0.717	3	127.4893	0.513	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]N[6a])(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]N[6a])(COO)(H)	128.1320	0.000	1	128.1320	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(H)	125.4023	2.775	16	125.4023	7.698	16	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]P)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]P)(COO)(H)	127.1250	0.000	1	127.1250	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]Se)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CC[6a]Se)(COO)(H)	124.6330	0.000	1	124.6330	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CClC)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CClC)(COO)(H)	126.9945	0.326	2	126.9945	0.106	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CGe[6]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CGe[6]C)(COO)(H)	126.5103	0.839	3	126.5103	0.704	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CHH)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CHH)(COO)(H)	125.3476	1.414	8	125.3476	2.000	8	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CHN)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CHN)(COO)(H)	126.2017	2.138	4	126.2017	4.569	4	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CHO)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CHO)(COO)(H)	125.5561	1.019	9	125.5561	1.038	9	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CHS)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CHS)(COO)(H)	124.5368	1.069	10	124.5368	1.142	10	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CIrC)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CIrC)(COO)(H)	127.8855	2.661	2	127.8855	7.080	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CN[5]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CN[5]C)(COO)(H)	126.3551	0.706	9	126.3551	0.499	9	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CN[5]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CN[5]H)(COO)(H)	125.7663	0.698	14	125.7663	0.488	14	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CN[5a]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CN[5a]C)(COO)(H)	124.4550	0.000	1	124.4550	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CN[5a]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CN[5a]H)(COO)(H)	125.8565	0.374	2	125.8565	0.140	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CN[6,6]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CN[6,6]C)(COO)(H)	126.7140	0.000	1	126.7140	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(H)	124.4098	2.682	5	124.4098	7.192	5	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CN[6]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CN[6]H)(COO)(H)	128.0250	0.000	1	128.0250	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(COO)(CSS)(H)	C(CCH)(OC)(O)	O(CCO)	C(COO)(CSS)(H)	126.1230	0.000	1	126.1230	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(COO)2(H)	C(CCH)(OC)(O)	O(CCO)	C(COO)2(H)	130.2133	0.150	3	130.2133	0.022	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CP[4]H)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CP[4]H)(COO)(H)	126.1080	0.000	1	126.1080	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CRuC)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CRuC)(COO)(H)	127.6437	0.284	4	127.6437	0.081	4	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CRuO)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CRuO)(COO)(H)	130.5395	0.076	2	130.5395	0.006	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CSnC)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CSnC)(COO)(H)	125.0790	0.000	1	125.0790	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CTeH)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CTeH)(COO)(H)	123.8160	0.000	1	123.8160	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OCd)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OCd)(O)	O(CCO)	C(CCH)(COO)(H)	120.7830	0.297	2	120.7830	0.088	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OCo)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OCo)(O)	O(CCO)	C(CCH)(COO)(H)	118.9937	1.780	3	118.9937	3.168	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OCr)(O)	O(CCO)	C(COO)2(H)	C(CCH)(OCr)(O)	O(CCO)	C(COO)2(H)	118.2135	0.572	2	118.2135	0.327	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OCu)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OCu)(O)	O(CCO)	C(CCH)(COO)(H)	117.7125	1.270	4	117.7125	1.613	4	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OCu)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(OCu)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	119.6280	0.000	1	119.6280	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OCu)(O)	O(CCO)	C(COO)2(H)	C(CCH)(OCu)(O)	O(CCO)	C(COO)2(H)	117.4290	0.000	1	117.4290	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OEu)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OEu)(O)	O(CCO)	C(CCH)(COO)(H)	120.1510	0.180	2	120.1510	0.032	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OFe)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OFe)(O)	O(CCO)	C(CCH)(COO)(H)	121.0580	0.000	1	121.0580	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CCC)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CCC)(COO)(H)	124.2662	3.525	40	124.2662	12.423	40	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CCH)(COO)(H)	120.5378	2.208	459	120.5378	4.875	459	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CCI)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CCI)(COO)(H)	124.2480	0.000	1	124.2480	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CCO)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CCO)(COO)(H)	126.4840	0.000	1	126.4840	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CC[5]H)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CC[5]H)(COO)(H)	123.9260	0.000	1	123.9260	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(H)	123.5480	1.096	5	123.5480	1.201	5	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CC[6]H)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CC[6]H)(COO)(H)	123.2250	2.111	12	123.2250	4.455	12	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CC[6a]C)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CC[6a]C)(COO)(H)	125.4170	0.438	3	125.4170	0.192	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	122.3312	1.829	118	122.3312	3.345	118	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CClC)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CClC)(COO)(H)	122.3595	1.893	2	122.3595	3.583	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CHH)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CHH)(COO)(H)	123.7987	0.245	3	123.7987	0.060	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CHI)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CHI)(COO)(H)	120.5760	0.000	1	120.5760	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CHS)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CHS)(COO)(H)	123.5815	0.234	2	123.5815	0.055	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CN[5]H)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CN[5]H)(COO)(H)	122.4040	0.000	1	122.4040	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OH)(O)	O(CCO)	C(CN[6]C)(COO)(H)	C(CCH)(OH)(O)	O(CCO)	C(CN[6]C)(COO)(H)	121.3034	2.256	12	121.3034	5.090	12	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OIr)(O)	O(CCO)	C(CCC)(COO)(H)	C(CCH)(OIr)(O)	O(CCO)	C(CCC)(COO)(H)	122.2900	0.494	2	122.2900	0.244	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OMn)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OMn)(O)	O(CCO)	C(CCH)(COO)(H)	118.6770	0.756	3	118.6770	0.572	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OMn)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(OMn)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	116.6980	0.000	1	116.6980	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(ON)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(ON)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	124.8855	1.397	2	124.8855	1.950	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(ON)(O)	O(CCO)	C(CHH)(COO)(H)	C(CCH)(ON)(O)	O(CCO)	C(CHH)(COO)(H)	126.3120	0.000	1	126.3120	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(ONi)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(ONi)(O)	O(CCO)	C(CCH)(COO)(H)	118.0020	2.031	8	118.0020	4.126	8	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(ONi)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(ONi)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	118.2220	0.000	1	118.2220	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OP)(O)	O(CCO)	C(CHH)(COO)(H)	C(CCH)(OP)(O)	O(CCO)	C(CHH)(COO)(H)	126.9710	0.000	1	126.9710	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OPt)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OPt)(O)	O(CCO)	C(CCH)(COO)(H)	119.0735	1.941	2	119.0735	3.768	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OPt)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(OPt)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	122.7300	0.123	2	122.7300	0.015	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(ORe)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(ORe)(O)	O(CCO)	C(CCH)(COO)(H)	121.9630	0.000	1	121.9630	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OSn)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OSn)(O)	O(CCO)	C(CCH)(COO)(H)	120.1275	1.176	4	120.1275	1.383	4	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OZn)(O)	O(CCO)	C(CCC)(COO)(H)	C(CCH)(OZn)(O)	O(CCO)	C(CCC)(COO)(H)	118.0990	0.000	1	118.0990	0.000	1	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OZn)(O)	O(CCO)	C(CCH)(COO)(H)	C(CCH)(OZn)(O)	O(CCO)	C(CCH)(COO)(H)	119.1842	1.169	6	119.1842	1.367	6	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OZn)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	C(CCH)(OZn)(O)	O(CCO)	C(CC[6a]H)(COO)(H)	120.6687	0.518	3	120.6687	0.269	3	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(OZn)(O)	O(CCO)	C(CHH)(COO)(H)	C(CCH)(OZn)(O)	O(CCO)	C(CHH)(COO)(H)	120.0930	2.181	2	120.0930	4.756	2	123.0149	9.588	1248	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:I-1:	C(CCI)(OC)(O)	O(CCO)	C(CC[6a]I)(COO)(I)	C(CCI)(OC)(O)	O(CCO)	C(CC[6a]I)(COO)(I)	124.8040	0.000	1	124.8040	0.000	1	124.8040	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CCC)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CCC)(COO)(O)	121.9600	1.434	8	121.9600	2.057	8	122.7498	2.148	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(O)	123.0180	0.785	3	123.0180	0.617	3	122.7498	2.148	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CCN)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CCN)(COO)(O)	121.8087	0.620	3	121.8087	0.384	3	122.7498	2.148	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(O)	122.4065	0.288	2	122.4065	0.083	2	122.7498	2.148	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CC[6]H)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CC[6]H)(COO)(O)	123.1845	1.227	2	123.1845	1.505	2	122.7498	2.148	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(O)	124.7023	0.984	3	124.7023	0.968	3	122.7498	2.148	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CP[5]C)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CP[5]C)(COO)(O)	125.0460	0.000	1	125.0460	0.000	1	122.7498	2.148	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-1:	C(CCS)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(S)	C(CCS)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(S)	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:N-3:H-1:	C(CHN)(OC)(O)	O(CCO)	C(COO)(NCO)(H)	C(CHN)(OC)(O)	O(CCO)	C(COO)(NCO)(H)	127.7440	0.000	1	127.7440	0.000	1	127.7440	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(OC)(O)	O(CCO)	C(COO)(NCH)(O)	C(CNO)(OC)(O)	O(CCO)	C(COO)(NCH)(O)	122.3095	0.316	2	122.3095	0.100	2	122.2677	0.055	3	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(OH)(O)	O(CCO)	C(COO)(NHH)(O)	C(CNO)(OH)(O)	O(CCO)	C(COO)(NHH)(O)	122.1840	0.000	1	122.1840	0.000	1	122.2677	0.055	3	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C-3:N-3:S-1:	C(CNS)(OC)(O)	O(CCO)	C(COO)(NCH)(S)	C(CNS)(OC)(O)	O(CCO)	C(COO)(NCH)(S)	124.1990	0.946	2	124.1990	0.895	2	124.1990	0.895	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[3]-3:C-3:H-1:	C(CC[3]H)(OC)(O)	O(CCO)	C(C[3]C[3,5,6]2)(COO)(H)	C(CC[3]H)(OC)(O)	O(CCO)	C(C[3]C[3,5,6]2)(COO)(H)	126.5230	0.000	1	126.5230	0.000	1	126.5230	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[4]-3:C-3:H-1:	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]C[4,4]N[4])(COO)(H)	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]C[4,4]N[4])(COO)(H)	126.6650	0.716	2	126.6650	0.512	2	125.2926	2.927	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[4]-3:C-3:H-1:	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]C[4]O[4])(COO)(H)	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]C[4]O[4])(COO)(H)	125.6740	0.038	3	125.6740	0.001	3	125.2926	2.927	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[4]-3:C-3:H-1:	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]N[4,5]C[4])(COO)(H)	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]N[4,5]C[4])(COO)(H)	126.5080	0.000	1	126.5080	0.000	1	125.2926	2.927	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[4]-3:C-3:H-1:	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]N[4,6]C[4])(COO)(H)	C(CC[4]H)(OC)(O)	O(CCO)	C(C[4]N[4,6]C[4])(COO)(H)	126.1070	0.000	1	126.1070	0.000	1	125.2926	2.927	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[4]-3:C-3:H-1:	C(CC[4]H)(OC[6a])(O)	O(CCO)	C(C[4]C[4]2)(COO)(H)	C(CC[4]H)(OC[6a])(O)	O(CCO)	C(C[4]C[4]2)(COO)(H)	127.8130	0.000	1	127.8130	0.000	1	125.2926	2.927	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[4]-3:C-3:H-1:	C(CC[4]H)(OH)(O)	O(CCO)	C(C[4]C[4]2)(COO)(H)	C(CC[4]H)(OH)(O)	O(CCO)	C(C[4]C[4]2)(COO)(H)	123.1827	0.626	4	123.1827	0.392	4	125.2926	2.927	12	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:Br-1:	C(CC[5]Br)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(COO)(Br)	C(CC[5]Br)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(COO)(Br)	123.8145	0.240	2	123.8145	0.057	2	123.8145	0.057	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[3,5]C[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[3,5]C[5])(COO)(H)	124.0040	0.000	1	124.0040	0.000	1	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[4,5,5]O[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[4,5,5]O[5])(COO)(H)	124.0810	0.000	1	124.0810	0.000	1	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[5])(COO)(H)	125.2335	0.500	2	125.2335	0.250	2	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5]N[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5]N[5])(COO)(H)	125.8167	0.476	6	125.8167	0.227	6	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5]O[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5]O[5])(COO)(H)	127.0733	1.035	4	127.0733	1.072	4	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5a]N[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,5a]N[5])(COO)(H)	126.6510	0.000	1	126.6510	0.000	1	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6]C[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6]C[5])(COO)(H)	126.7110	0.093	3	126.7110	0.009	3	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6]O[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6]O[5])(COO)(H)	128.7520	0.259	2	128.7520	0.067	2	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]2)(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]2)(COO)(H)	126.6430	0.000	1	126.6430	0.000	1	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)(H)	126.0765	1.667	14	126.0765	2.779	14	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]N[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]N[5])(COO)(H)	127.6718	0.607	5	127.6718	0.368	5	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]O[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5,6a]O[5])(COO)(H)	127.3960	0.512	2	127.3960	0.262	2	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)(H)	125.3840	2.265	3	125.3840	5.132	3	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(COO)(H)	126.2244	1.633	9	126.2244	2.667	9	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(COO)(H)	125.3941	1.859	20	125.3941	3.456	20	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]S[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]C[5]S[5])(COO)(H)	124.8030	0.373	2	124.8030	0.139	2	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5])(COO)(H)	123.0610	0.000	1	123.0610	0.000	1	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(COO)(H)	126.3750	0.000	1	126.3750	0.000	1	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]O[5]S[5])(COO)(H)	C(CC[5]H)(OC)(O)	O(CCO)	C(C[5]O[5]S[5])(COO)(H)	124.4800	0.000	1	124.4800	0.000	1	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OH)(O)	O(CCO)	C(C[5]C[5,5]O[5])(COO)(H)	C(CC[5]H)(OH)(O)	O(CCO)	C(C[5]C[5,5]O[5])(COO)(H)	124.6085	0.040	2	124.6085	0.002	2	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(OH)(O)	O(CCO)	C(C[5]C[5]2)(COO)(H)	C(CC[5]H)(OH)(O)	O(CCO)	C(C[5]C[5]2)(COO)(H)	122.3945	2.193	2	122.3945	4.808	2	125.8853	2.994	83	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:O-1:	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)(O)	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)(O)	124.9590	1.611	2	124.9590	2.595	2	124.9590	2.595	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	126.2025	2.989	2	126.2025	8.934	2	123.1135	8.820	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]S[5a])(COO)(H)	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]S[5a])(COO)(H)	125.0535	0.753	2	125.0535	0.567	2	123.1135	8.820	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(COO)(H)	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(COO)(H)	124.0678	0.595	13	124.0678	0.355	13	123.1135	8.820	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]N[5,5a]C[5a])(COO)(H)	C(CC[5a]H)(OC)(O)	O(CCO)	C(C[5a]N[5,5a]C[5a])(COO)(H)	123.5680	0.000	1	123.5680	0.000	1	123.1135	8.820	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(OH)(O)	O(CCO)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C(CC[5a]H)(OH)(O)	O(CCO)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	117.3840	0.705	4	117.3840	0.497	4	123.1135	8.820	22	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	124.6890	0.000	1	124.6890	0.000	1	122.7146	1.348	11	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	122.9567	1.923	3	122.9567	3.697	3	122.7146	1.348	11	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a]2)(COO)(O)	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a]2)(COO)(O)	122.3033	0.543	3	122.3033	0.295	3	122.7146	1.348	11	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(COO)(O)	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(COO)(O)	122.3740	0.427	3	122.3740	0.183	3	122.7146	1.348	11	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]N[5,5a]C[5a])(COO)(O)	C(CC[5a]O)(OC)(O)	O(CCO)	C(C[5a]N[5,5a]C[5a])(COO)(O)	122.2700	0.000	1	122.2700	0.000	1	122.7146	1.348	11	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6,6]-3:C-3:H-1:	C(CC[6,6]H)(OC)(O)	O(CCO)	C(C[6,6]C[3x6]2)(COO)(H)	C(CC[6,6]H)(OC)(O)	O(CCO)	C(C[6,6]C[3x6]2)(COO)(H)	127.1780	0.000	1	127.1780	0.000	1	127.1780	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:Br-1:	C(CC[6]Br)(OC)(O)	O(CCO)	C(C[6]C[6]2)(COO)(Br)	C(CC[6]Br)(OC)(O)	O(CCO)	C(C[6]C[6]2)(COO)(Br)	124.3090	0.000	1	124.3090	0.000	1	124.3090	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:F-1:	C(CC[6]F)(OC)(O)	O(CCO)	C(C[6]C[6,6a]N[6])(COO)(F)	C(CC[6]F)(OC)(O)	O(CCO)	C(C[6]C[6,6a]N[6])(COO)(F)	122.7510	0.000	1	122.7510	0.000	1	122.7510	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5,6]C[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5,6]C[6])(COO)(H)	127.8540	0.000	1	127.8540	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5,6]O[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5,6]O[6])(COO)(H)	120.6860	0.000	1	120.6860	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5a,6]C[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5a,6]C[6])(COO)(H)	128.0120	0.000	1	128.0120	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5a,6]N[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[5a,6]N[6])(COO)(H)	127.3450	0.000	1	127.3450	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6]C[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6]C[6])(COO)(H)	127.1140	0.175	2	127.1140	0.031	2	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6]N[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6]N[6])(COO)(H)	124.5510	2.053	3	124.5510	4.214	3	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[5,6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[5,6])(COO)(H)	128.5080	0.000	1	128.5080	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6,6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6,6])(COO)(H)	128.6390	0.000	1	128.6390	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(COO)(H)	127.9092	0.427	5	127.9092	0.182	5	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]N[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]N[6])(COO)(H)	129.9715	2.128	2	129.9715	4.527	2	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]O[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6,6a]O[6])(COO)(H)	127.7530	0.000	1	127.7530	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6]2)(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6]2)(COO)(H)	125.5625	2.261	2	125.5625	5.110	2	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(COO)(H)	125.5588	0.582	10	125.5588	0.339	10	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6]O[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]C[6]O[6])(COO)(H)	126.9386	2.293	16	126.9386	5.259	16	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]N[5,6]C[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]N[5,6]C[6])(COO)(H)	128.2110	0.000	1	128.2110	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]N[6]S[6])(COO)(H)	C(CC[6]H)(OC)(O)	O(CCO)	C(C[6]N[6]S[6])(COO)(H)	126.5453	0.185	3	126.5453	0.034	3	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC[6])(O)	O(CCO)	C(C[6]C[6]2)(COO)(H)	C(CC[6]H)(OC[6])(O)	O(CCO)	C(C[6]C[6]2)(COO)(H)	127.8750	0.000	1	127.8750	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OC[6a])(O)	O(CCO)	C(C[6]C[6]O[6])(COO)(H)	C(CC[6]H)(OC[6a])(O)	O(CCO)	C(C[6]C[6]O[6])(COO)(H)	129.1750	0.000	1	129.1750	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OH)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(COO)(H)	C(CC[6]H)(OH)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(COO)(H)	123.3584	3.764	5	123.3584	14.167	5	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(OH)(O)	O(CCO)	C(C[6]C[6]2)(COO)(H)	C(CC[6]H)(OH)(O)	O(CCO)	C(C[6]C[6]2)(COO)(H)	124.9810	0.000	1	124.9810	0.000	1	126.4503	5.684	59	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(COO)(O)	C(CC[6a]O)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(COO)(O)	123.1260	0.000	1	123.1260	0.000	1	122.9446	1.726	14	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(O)	C(CC[6a]O)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(O)	123.0520	1.549	9	123.0520	2.400	9	122.9446	1.726	14	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(OC[6])(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(O)	C(CC[6a]O)(OC[6])(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(O)	121.5060	0.000	1	121.5060	0.000	1	122.9446	1.726	14	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(O)	C(CC[6a]O)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(O)	123.0417	0.707	3	123.0417	0.500	3	122.9446	1.726	14	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:H-1:	C(CHN)(OC)(O)	O(CCO)	C(NZrN)(COO)(H)	C(CHN)(OC)(O)	O(CCO)	C(NZrN)(COO)(H)	122.8470	0.000	1	122.8470	0.000	1	122.1855	0.875	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:H-1:	C(CHN)(OCo)(O)	O(CCO)	C(NCoH)(COO)(H)	C(CHN)(OCo)(O)	O(CCO)	C(NCoH)(COO)(H)	121.5240	0.000	1	121.5240	0.000	1	122.1855	0.875	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OC)(O)	O(CCO)	C(NC[6]H)(COO)(O)	C(CNO)(OC)(O)	O(CCO)	C(NC[6]H)(COO)(O)	122.8810	0.000	1	122.8810	0.000	1	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OC)(O)	O(CCO)	C(NC[6]S)(COO)(O)	C(CNO)(OC)(O)	O(CCO)	C(NC[6]S)(COO)(O)	121.3150	0.000	1	121.3150	0.000	1	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OC)(O)	O(CCO)	C(NC[6a]C)(COO)(O)	C(CNO)(OC)(O)	O(CCO)	C(NC[6a]C)(COO)(O)	125.3090	0.000	1	125.3090	0.000	1	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OC)(O)	O(CCO)	C(NC[6a]H)(COO)(O)	C(CNO)(OC)(O)	O(CCO)	C(NC[6a]H)(COO)(O)	123.1055	0.754	35	123.1055	0.568	35	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OCo)(O)	O(CCO)	C(NCoH)(COO)(O)	C(CNO)(OCo)(O)	O(CCO)	C(NCoH)(COO)(O)	120.4260	0.000	1	120.4260	0.000	1	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OCu)(O)	O(CCO)	C(NC[5]Cu)(COO)(O)	C(CNO)(OCu)(O)	O(CCO)	C(NC[5]Cu)(COO)(O)	119.8450	0.243	2	119.8450	0.059	2	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OCu)(O)	O(CCO)	C(NC[6a]Cu)(COO)(O)	C(CNO)(OCu)(O)	O(CCO)	C(NC[6a]Cu)(COO)(O)	119.0264	0.509	9	119.0264	0.259	9	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OH)(O)	O(CCO)	C(NC[6a]H)(COO)(O)	C(CNO)(OH)(O)	O(CCO)	C(NC[6a]H)(COO)(O)	122.6870	0.000	1	122.6870	0.000	1	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(ONi)(O)	O(CCO)	C(NC[6a]Ni)(COO)(O)	C(CNO)(ONi)(O)	O(CCO)	C(NC[6a]Ni)(COO)(O)	119.9433	0.754	3	119.9433	0.569	3	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(OPd)(O)	O(CCO)	C(NC[6a]Pd)(COO)(O)	C(CNO)(OPd)(O)	O(CCO)	C(NC[6a]Pd)(COO)(O)	119.9185	0.431	6	119.9185	0.186	6	121.8596	3.522	60	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N-3:C-3:S-1:	C(CNS)(OC)(O)	O(CCO)	C(NC[6]H)(COO)(S)	C(CNS)(OC)(O)	O(CCO)	C(NC[6]H)(COO)(S)	123.8035	0.441	2	123.8035	0.194	2	123.8035	0.194	2	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N[5]-3:C-3:O-1:	C(CN[5]O)(OC)(O)	O(CCO)	C(N[5]C[5,6a]C[5])(COO)(O)	C(CN[5]O)(OC)(O)	O(CCO)	C(N[5]C[5,6a]C[5])(COO)(O)	122.8130	0.000	1	122.8130	0.000	1	122.8130	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:1:	C-3:O-2:O-1:	C-3:	N[6]-3:C-3:O-1:	C(CN[6]O)(OC)(O)	O(CCO)	C(N[6]C[6]2)(COO)(O)	C(CN[6]O)(OC)(O)	O(CCO)	C(N[6]C[6]2)(COO)(O)	122.2650	0.000	1	122.2650	0.000	1	122.2650	0.000	1	123.2714	9.283	1581	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:N-2:O-1:	C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(NS)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(CC)	C(CC[6a]C)(NS)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(CC)	122.3960	0.000	1	122.3960	0.000	1	122.3960	0.000	1	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CCC)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CCC)(COO)(CN)	122.2760	0.000	1	122.2760	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CCH)(COO)(COs)	C(CCC)(OC)(O)	O(CCO)	C(CCH)(COO)(COs)	124.1670	0.000	1	124.1670	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CCS)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CCS)(COO)(CN)	124.8480	0.000	1	124.8480	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]H)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]H)(COO)(CN)	124.9710	0.000	1	124.9710	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(CN)	123.7193	0.296	11	123.7193	0.087	11	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(COO)(CN)	124.5880	0.000	1	124.5880	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[5])(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[5])(COO)(CN)	124.5660	0.000	1	124.5660	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(CC)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(CC)	123.5735	0.363	2	123.5735	0.132	2	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(CN)	123.9972	0.984	36	123.9972	0.969	36	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(COO)(CN)	124.7325	0.315	2	124.7325	0.099	2	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CHN)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CHN)(COO)(CN)	124.4435	0.868	13	124.4435	0.754	13	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CHO)(COO)(CC)	C(CCC)(OC)(O)	O(CCO)	C(CHO)(COO)(CC)	123.9280	0.000	1	123.9280	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CNS)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CNS)(COO)(CN)	125.3210	0.000	1	125.3210	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(CN)	127.6003	0.308	4	127.6003	0.095	4	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(COO)(CSS)(CN)	C(CCC)(OC)(O)	O(CCO)	C(COO)(CSS)(CN)	123.1670	0.000	1	123.1670	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(COO)2(CC)	C(CCC)(OC)(O)	O(CCO)	C(COO)2(CC)	124.4437	0.077	4	124.4437	0.006	4	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CRuC)(COO)(CN)	C(CCC)(OC)(O)	O(CCO)	C(CRuC)(COO)(CN)	124.8710	0.000	1	124.8710	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(CN)	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(CN)	121.3995	0.018	2	121.3995	0.000	2	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(CN)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(CN)	120.9429	2.129	8	120.9429	4.535	8	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(OH)(O)	O(CCO)	C(COO)2(CN)	C(CCC)(OH)(O)	O(CCO)	C(COO)2(CN)	124.0560	0.000	1	124.0560	0.000	1	123.9190	2.498	93	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NS)	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NS)	120.6670	0.000	1	120.6670	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCN)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CCN)(COO)(NN)	126.5970	0.000	1	126.5970	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCN)(COO)(NO)	C(CCN)(OC)(O)	O(CCO)	C(CCN)(COO)(NO)	122.4660	0.000	1	122.4660	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCO)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CCO)(COO)(NN)	123.1735	1.271	28	123.1735	1.615	28	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCO)(COO)(NO)	C(CCN)(OC)(O)	O(CCO)	C(CCO)(COO)(NO)	123.3472	0.533	6	123.3472	0.284	6	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(NC)	C(CCN)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(NC)	124.0115	0.740	2	124.0115	0.548	2	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(NP)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(NP)	122.7797	0.315	6	122.7797	0.099	6	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(NN)	125.0810	0.000	1	125.0810	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(NO)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(NO)	123.4050	0.000	1	123.4050	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CHN)(COO)(NC)	C(CCN)(OC)(O)	O(CCO)	C(CHN)(COO)(NC)	124.1190	0.000	1	124.1190	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CNO)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CNO)(COO)(NN)	123.9700	0.000	1	123.9700	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(COsO)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(COsO)(COO)(NN)	121.7460	0.000	1	121.7460	0.000	1	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(OH)(O)	O(CCO)	C(CCO)(COO)(NN)	C(CCN)(OH)(O)	O(CCO)	C(CCO)(COO)(NN)	122.1770	0.255	4	122.1770	0.065	4	123.1556	1.481	54	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(OC)	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(OC)	122.8512	1.032	6	122.8512	1.065	6	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(OH)	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(OH)	123.1205	0.351	4	123.1205	0.123	4	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(OPd)	C(CCO)(OC)(O)	O(CCO)	C(CCH)(COO)(OPd)	125.0670	0.000	1	125.0670	0.000	1	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(OS)	C(CCO)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(OS)	124.1960	0.000	1	124.1960	0.000	1	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(OC)	C(CCO)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(OC)	122.4487	0.350	3	122.4487	0.123	3	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CN[5a]H)(COO)(OC)	C(CCO)(OC)(O)	O(CCO)	C(CN[5a]H)(COO)(OC)	123.6450	0.000	1	123.6450	0.000	1	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CPdC)(COO)(ON)	C(CCO)(OC)(O)	O(CCO)	C(CPdC)(COO)(ON)	124.6440	0.000	1	124.6440	0.000	1	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(OH)	C(CCO)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(OH)	121.0855	0.685	2	121.0855	0.469	2	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(OH)	C(CCO)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(OH)	120.4216	1.091	5	120.4216	1.189	5	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(OH)(O)	O(CCO)	C(CHH)(COO)(OP)	C(CCO)(OH)(O)	O(CCO)	C(CHH)(COO)(OP)	121.4320	0.000	1	121.4320	0.000	1	122.4079	2.307	25	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCH)(COO)(SC)	C(CCS)(OC)(O)	O(CCO)	C(CCH)(COO)(SC)	123.2880	0.018	2	123.2880	0.000	2	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCN)(COO)(SC)	C(CCS)(OC)(O)	O(CCO)	C(CCN)(COO)(SC)	122.5930	0.000	1	122.5930	0.000	1	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SCo)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SCo)	124.2550	0.706	2	124.2550	0.498	2	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SCu)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SCu)	123.9250	1.251	4	123.9250	1.565	4	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SFe)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SFe)	124.0038	0.477	10	124.0038	0.227	10	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SIr)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SIr)	124.3990	3.534	4	124.3990	12.492	4	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SMo)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SMo)	124.3617	0.812	35	124.3617	0.659	35	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SNi)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SNi)	124.9220	0.721	6	124.9220	0.520	6	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SPt)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SPt)	124.5475	0.923	2	124.5475	0.852	2	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SRh)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SRh)	124.2163	0.510	4	124.2163	0.260	4	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SW)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SW)	124.6222	1.686	20	124.6222	2.841	20	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SZn)	C(CCS)(OC)(O)	O(CCO)	C(CCS)(COO)(SZn)	124.9402	0.101	4	124.9402	0.010	4	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(SC)	C(CCS)(OC)(O)	O(CCO)	C(CC[5]C)(COO)(SC)	122.6920	0.000	1	122.6920	0.000	1	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]N)(COO)(SC)	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]N)(COO)(SC)	126.7010	0.558	3	126.7010	0.311	3	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CHS)(COO)(SCo)	C(CCS)(OC)(O)	O(CCO)	C(CHS)(COO)(SCo)	124.5450	0.000	1	124.5450	0.000	1	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OC)(O)	O(CCO)	C(CHS)(COO)(SIr)	C(CCS)(OC)(O)	O(CCO)	C(CHS)(COO)(SIr)	125.7270	0.378	2	125.7270	0.143	2	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(SAg)	C(CCS)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)(SAg)	123.5020	0.000	1	123.5020	0.000	1	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OZn)(O)	O(CCO)	C(CC[5a]H)(COO)(SZn)	C(CCS)(OZn)(O)	O(CCO)	C(CC[5a]H)(COO)(SZn)	120.3637	0.603	4	120.3637	0.363	4	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(OZn)(O)	O(CCO)	C(CC[6a]H)(COO)(SZn)	C(CCS)(OZn)(O)	O(CCO)	C(CC[6a]H)(COO)(SZn)	120.7760	0.000	1	120.7760	0.000	1	124.2607	2.253	107	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:C-3:Se-2:	C(CSeC)(OC)(O)	O(CCO)	C(CSeC)(COO)(SeW)	C(CSeC)(OC)(O)	O(CCO)	C(CSeC)(COO)(SeW)	123.3340	1.933	4	123.3340	3.736	4	123.3340	3.736	4	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:N-3:O-2:	C(CNO)(OCo)(O)	O(CCO)	C(COO)(NHH)(OCo)	C(CNO)(OCo)(O)	O(CCO)	C(COO)(NHH)(OCo)	121.1430	0.000	1	121.1430	0.000	1	121.1430	0.000	1	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C-3:S-3:N-2:	C(CNS)(OC)(O)	O(CCO)	C(COO)(SCC)(NN)	C(CNS)(OC)(O)	O(CCO)	C(COO)(SCC)(NN)	122.0810	0.000	1	122.0810	0.000	1	122.0810	0.000	1	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-2:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]2)(COO)(CN)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]2)(COO)(CN)	125.1720	0.703	2	125.1720	0.494	2	124.9779	0.797	7	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-2:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(COO)(CN)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(COO)(CN)	123.6400	0.000	1	123.6400	0.000	1	124.9779	0.797	7	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-2:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]2)(COO)(CN)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]2)(COO)(CN)	126.4930	0.000	1	126.4930	0.000	1	124.9779	0.797	7	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-2:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(COO)(CN)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(COO)(CN)	124.7893	0.099	3	124.7893	0.010	3	124.9779	0.797	7	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:N-2:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]N[5]2)(COO)(NN)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]N[5]2)(COO)(NN)	122.1360	0.000	1	122.1360	0.000	1	122.1360	0.000	1	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:O-2:	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5])(COO)(OSi)	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5])(COO)(OSi)	122.8445	0.312	2	122.8445	0.097	2	122.8445	0.097	2	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-2:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]2)(COO)(CN)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]2)(COO)(CN)	124.7530	0.000	1	124.7530	0.000	1	124.0555	0.302	4	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-2:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	124.0110	0.214	2	124.0110	0.046	2	124.0555	0.302	4	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-2:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(COO)(CN)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(COO)(CN)	123.4470	0.000	1	123.4470	0.000	1	124.0555	0.302	4	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	122.5820	1.150	2	122.5820	1.322	2	123.1769	0.598	12	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(COO)(NH)	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(COO)(NH)	122.3740	0.000	1	122.3740	0.000	1	123.1769	0.598	12	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(COO)(NO)	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(COO)(NO)	123.4140	0.560	3	123.4140	0.313	3	123.1769	0.598	12	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]O[5a])(COO)(NO)	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]O[5a])(COO)(NO)	124.7230	0.000	1	124.7230	0.000	1	123.1769	0.598	12	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(COO)(NS)	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(COO)(NS)	122.9675	0.436	2	122.9675	0.190	2	123.1769	0.598	12	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]N[5a]2)(COO)(NN)	C(CC[5a]N)(OC)(O)	O(CCO)	C(C[5a]N[5a]2)(COO)(NN)	123.2283	0.462	3	123.2283	0.213	3	123.1769	0.598	12	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:C-2:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[4,6]C[6])(COO)(CN)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[4,6]C[6])(COO)(CN)	125.1830	0.324	2	125.1830	0.105	2	126.4030	1.831	20	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:C-2:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6,6a]2)(COO)(CN)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6,6a]2)(COO)(CN)	126.6510	0.000	1	126.6510	0.000	1	126.4030	1.831	20	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:C-2:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2)(COO)(CN)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2)(COO)(CN)	126.6926	1.402	15	126.6926	1.966	15	126.4030	1.831	20	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:C-2:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]S[6]2)(COO)(CN)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]S[6]2)(COO)(CN)	125.3270	0.737	2	125.3270	0.543	2	126.4030	1.831	20	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:N-2:	C(CC[6]N)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(COO)(NN)	C(CC[6]N)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(COO)(NN)	124.6645	1.258	2	124.6645	1.582	2	124.6645	1.582	2	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:O-2:	C(CC[6]O)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(COO)(OC)	C(CC[6]O)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(COO)(OC)	123.3780	0.000	1	123.3780	0.000	1	123.5225	0.042	2	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:O-2:	C(CC[6]O)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(COO)(OC)	C(CC[6]O)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(COO)(OC)	123.6670	0.000	1	123.6670	0.000	1	123.5225	0.042	2	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(CC)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(CC)	123.6610	0.000	1	123.6610	0.000	1	123.2165	0.395	2	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(CC)	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(CC)	122.7720	0.000	1	122.7720	0.000	1	123.2165	0.395	2	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NN)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NN)	123.8973	0.966	19	123.8973	0.932	19	123.8383	1.805	42	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NO)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NO)	123.3852	1.808	6	123.3852	3.268	6	123.8383	1.805	42	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NP)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NP)	124.8923	1.312	3	124.8923	1.722	3	123.8383	1.805	42	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NS)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NS)	123.0195	1.479	2	123.0195	2.186	2	123.8383	1.805	42	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]N[6a])(COO)(NN)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]N[6a])(COO)(NN)	124.2295	0.985	11	124.2295	0.970	11	123.8383	1.805	42	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NO)	C(CC[6a]N)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(NO)	119.6090	0.000	1	119.6090	0.000	1	123.8383	1.805	42	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(OFe)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(OFe)	C(CC[6a]O)(OFe)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)(OFe)	119.9530	0.732	3	119.9530	0.536	3	119.9530	0.536	3	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:O-2:O-1:	C-3:	N[5a]-3:C-3:N-2:	C(CN[5a]N)(OC)(O)	O(CCO)	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	C(CN[5a]N)(OC)(O)	O(CCO)	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	122.4575	0.893	2	122.4575	0.798	2	122.4575	0.798	2	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:2:	C-3:S-2:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(SC[5a])(O)	O(CCS)	C(C[5a]C[5a]N[5a])(COS)(NO)	C(CC[5a]N)(SC[5a])(O)	O(CCS)	C(C[5a]C[5a]N[5a])(COS)(NO)	123.5560	0.000	1	123.5560	0.000	1	123.5560	0.000	1	123.8532	2.729	386	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:C-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CC)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CHN)	C(CC[6a]C)(CC)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CHN)	123.3330	0.000	1	123.3330	0.000	1	123.3330	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:N-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(NC)(O)	O(CCN)	C(CCO)(CNO)(COO)	C(CCC)(NC)(O)	O(CCN)	C(CCO)(CNO)(COO)	120.9910	0.403	2	120.9910	0.162	2	120.9910	0.162	2	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:N-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(NN)(O)	O(CCN)	C(CC[5a]H)(CNO)(NCH)	C(CCN)(NN)(O)	O(CCN)	C(CC[5a]H)(CNO)(NCH)	122.6580	0.000	1	122.6580	0.000	1	122.6580	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CBrC)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CBrC)(CCC)(COO)	123.7690	0.290	2	123.7690	0.084	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CCH)(COO)	124.1365	0.859	12	124.1365	0.738	12	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CCO)(COO)	122.0530	0.000	1	122.0530	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CCS)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CCS)(COO)	124.7570	0.789	2	124.7570	0.623	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CHN)(COO)	126.0575	0.643	2	126.0575	0.413	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CHO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCC)(CHO)(COO)	125.8600	0.000	1	125.8600	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCC)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CCC)(COO)2	124.6127	1.345	6	124.6127	1.809	6	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCC)2(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCC)2(COO)	124.3784	2.184	12	124.3784	4.771	12	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCH)(CHS)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCH)(CHS)(COO)	122.6255	0.190	2	122.6255	0.036	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCH)2(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCH)2(COO)	124.1977	0.386	7	124.1977	0.149	7	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCN)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCN)(CCO)(COO)	126.4980	0.000	1	126.4980	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCN)(CCS)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCN)(CCS)(COO)	123.9250	0.000	1	123.9250	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCN)(CHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCN)(CHN)(COO)	126.0410	0.000	1	126.0410	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCN)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CCN)(COO)2	125.6845	1.493	4	125.6845	2.228	4	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCN)2(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCN)2(COO)	124.8995	0.682	2	124.8995	0.466	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCO)(CHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCO)(CHN)(COO)	126.0251	1.007	13	126.0251	1.013	13	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCO)(CNO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCO)(CNO)(COO)	124.6380	0.293	4	124.6380	0.086	4	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCO)2(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCO)2(COO)	124.9827	0.325	3	124.9827	0.106	3	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCP)(CNS)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCP)(CNS)(COO)	123.8370	0.000	1	123.8370	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCP)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CCP)(COO)2	123.0140	0.385	2	123.0140	0.148	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCS)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CCS)(COO)2	123.2210	0.546	2	123.2210	0.298	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[3,5]H)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[3,5]H)(CCO)(COO)	122.8680	0.000	1	122.8680	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]2)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[5]2)(COO)2	125.9420	0.739	4	125.9420	0.547	4	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]C)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]C)(CCC)(COO)	125.0820	0.000	1	125.0820	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]C)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[5]C)(COO)2	126.6960	0.639	2	126.6960	0.409	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]H)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]H)(CCC)(COO)	124.2740	0.000	1	124.2740	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]H)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[5]H)(COO)2	124.2265	0.968	2	124.2265	0.937	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]C)(CC[6a]O)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]C)(CC[6a]O)(COO)	125.1970	0.000	1	125.1970	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]C[6])(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]C[6])(COO)2	123.7977	1.407	4	123.7977	1.980	4	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CCC)(COO)	124.5535	0.193	2	124.5535	0.037	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CCO)(COO)	124.7665	0.218	2	124.7665	0.048	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)2	124.2363	1.039	18	124.2363	1.080	18	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]O)(CN[6]C)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]O)(CN[6]C)(COO)	123.7945	1.757	2	123.7945	3.088	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]N)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]N)(CCH)(COO)	123.7000	0.000	1	123.7000	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]2)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]2)(CCC)(COO)	123.8490	0.000	1	123.8490	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CCC)(COO)	125.5433	2.767	3	125.5433	7.659	3	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CCH)(COO)	123.2100	0.000	1	123.2100	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CCN)(COO)	126.1710	0.000	1	126.1710	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CHN)(COO)	124.1660	0.000	1	124.1660	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CIrC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CIrC)(COO)	124.7640	2.279	3	124.7640	5.196	3	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCH)(COO)	124.7810	0.129	2	124.7810	0.017	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCO)(COO)	123.8940	0.965	6	123.8940	0.932	6	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CC[5]C)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CC[5]C)(COO)	124.1510	0.000	1	124.1510	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CC[6]O)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CC[6]O)(COO)	125.8710	0.000	1	125.8710	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CC[6a]O)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CC[6a]O)(COO)	123.4985	1.009	2	123.4985	1.018	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CNN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CNN)(COO)	124.8620	0.158	2	124.8620	0.025	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CN[6]O)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CN[6]O)(COO)	122.6270	0.000	1	122.6270	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)2	124.1170	0.753	20	124.1170	0.567	20	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(CCO)(COO)	125.4240	1.369	2	125.4240	1.874	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCC)(COO)	126.2826	2.088	9	126.2826	4.359	9	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCH)(COO)	123.2245	1.636	2	123.2245	2.675	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCN)(COO)	124.9190	0.000	2	124.9190	0.000	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCP)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCP)(COO)	124.2850	0.000	1	124.2850	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCS)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CCS)(COO)	125.9330	0.000	1	125.9330	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CHN)(COO)	124.9403	0.870	3	124.9403	0.757	3	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CIrC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CIrC)(COO)	124.6810	0.000	1	124.6810	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CN[6]C)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CN[6]C)(COO)	124.2214	1.420	7	124.2214	2.017	7	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]Re)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]Re)(CCO)(COO)	124.3255	0.237	2	124.3255	0.056	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]S)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]S)(CCC)(COO)	122.1845	1.826	2	122.1845	3.336	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]S)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]S)(CCN)(COO)	122.1850	0.000	1	122.1850	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CClC)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CClC)(CCH)(COO)	124.2320	0.000	1	124.2320	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCoC)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCoC)(CCC)(COO)	123.2710	0.000	1	123.2710	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCoH)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCoH)(CCH)(COO)	124.0630	0.269	2	124.0630	0.072	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCrC)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCrC)(CCN)(COO)	125.4840	0.000	1	125.4840	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CFeO)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CFeO)(CCN)(COO)	126.1740	0.000	1	126.1740	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CFeRu)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CFeRu)(COO)2	126.1625	0.515	2	126.1625	0.266	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CHN)(CNO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CHN)(CNO)(COO)	125.5120	0.130	2	125.5120	0.017	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CHN)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CHN)(COO)2	124.3648	1.640	30	124.3648	2.691	30	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CHN)2(COO)	C(CCC)(OC)(O)	O(CCO)	C(CHN)2(COO)	125.8612	0.435	6	125.8612	0.189	6	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CIrC)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CIrC)(CCC)(COO)	124.9828	1.388	18	124.9828	1.927	18	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CIrC)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CIrC)(CCN)(COO)	124.1600	0.000	1	124.1600	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CIrO)(CCP)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CIrO)(CCP)(COO)	121.7850	0.000	1	121.7850	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CN[5]C)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CN[5]C)(CCC)(COO)	126.9330	0.000	1	126.9330	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CN[5]C)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CN[5]C)(COO)2	123.6180	1.298	2	123.6180	1.685	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CN[6]C)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CN[6]C)(CCC)(COO)	126.3190	0.868	2	126.3190	0.754	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(COO)2(CSS)	C(CCC)(OC)(O)	O(CCO)	C(COO)2(CSS)	126.9950	0.023	2	126.9950	0.001	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(COsC)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(COsC)(CCH)(COO)	124.8400	1.302	5	124.8400	1.696	5	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(COsH)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(COsH)(CCH)(COO)	125.1717	0.290	3	125.1717	0.084	3	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(COsN)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(COsN)(CCH)(COO)	125.9190	0.000	1	125.9190	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CPdC)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CPdC)(CCC)(COO)	124.7918	1.157	5	124.7918	1.338	5	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CPdC)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CPdC)(CCO)(COO)	123.6610	0.000	1	123.6610	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CPtC)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CPtC)(CCC)(COO)	124.3240	1.167	2	124.3240	1.361	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CRu2)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CRu2)(COO)2	126.6140	0.337	2	126.6140	0.113	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CRuC)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CRuC)(CCH)(COO)	126.1690	0.000	1	126.1690	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)2	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]H)(COO)2	121.1360	0.000	1	121.1360	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]C)(CCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]C)(CCH)(COO)	121.2060	0.000	1	121.2060	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCC)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCC)(COO)	122.7550	3.318	2	122.7550	11.007	2	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCO)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCO)(COO)	121.7600	0.000	1	121.7600	0.000	1	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CHN)(COO)2	C(CCC)(OH)(O)	O(CCO)	C(CHN)(COO)2	122.7107	0.288	3	122.7107	0.083	3	124.6061	2.197	301	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CBrH)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CBrH)(COO)(NCH)	124.0620	0.000	1	124.0620	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCC)(COO)(NCC)	C(CCN)(OC)(O)	O(CCO)	C(CCC)(COO)(NCC)	123.9065	0.469	2	123.9065	0.220	2	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCC)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CCC)(COO)(NCH)	121.8620	0.580	2	121.8620	0.336	2	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCH)	123.3033	1.052	3	123.3033	1.106	3	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCN)	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCN)	122.9615	0.750	2	122.9615	0.563	2	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCO)	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCO)	122.3900	0.000	1	122.3900	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCS)	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NCS)	123.9880	0.000	1	123.9880	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NHS)	C(CCN)(OC)(O)	O(CCO)	C(CCH)(COO)(NHS)	124.6170	2.052	2	124.6170	4.211	2	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCN)(COO)(NCS)	C(CCN)(OC)(O)	O(CCO)	C(CCN)(COO)(NCS)	125.3750	0.000	1	125.3750	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCO)(COO)(NNO)	C(CCN)(OC)(O)	O(CCO)	C(CCO)(COO)(NNO)	127.5350	0.000	1	127.5350	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCS)(COO)(NCN)	C(CCN)(OC)(O)	O(CCO)	C(CCS)(COO)(NCN)	122.1960	1.551	2	122.1960	2.407	2	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCS)(COO)(NCS)	C(CCN)(OC)(O)	O(CCO)	C(CCS)(COO)(NCS)	123.3990	0.147	2	123.3990	0.022	2	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[5]H)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CC[5]H)(COO)(NCH)	124.2170	0.000	1	124.2170	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CC[5a]H)(COO)(NCH)	123.7845	0.244	2	123.7845	0.060	2	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]Br)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]Br)(COO)(NCH)	123.9330	0.000	1	123.9330	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]C)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]C)(COO)(NCH)	123.9170	1.771	3	123.9170	3.137	3	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(NCH)	125.3280	0.000	1	125.3280	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(NCO)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(COO)(NCO)	123.4580	0.000	1	123.4580	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]O)(COO)(NCH)	121.9110	0.000	1	121.9110	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CHH)(COO)(NCC)	C(CCN)(OC)(O)	O(CCO)	C(CHH)(COO)(NCC)	123.5690	0.000	1	123.5690	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CHH)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CHH)(COO)(NCH)	122.3030	0.000	1	122.3030	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CHH)(COO)(NHS)	C(CCN)(OC)(O)	O(CCO)	C(CHH)(COO)(NHS)	122.6260	0.000	1	122.6260	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(NOO)	C(CCN)(OC)(O)	O(CCO)	C(CN[6]C)(COO)(NOO)	124.5290	0.000	1	124.5290	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OH)(O)	O(CCO)	C(CC[6a]D)(COO)(NCH)	C(CCN)(OH)(O)	O(CCO)	C(CC[6a]D)(COO)(NCH)	121.5260	0.000	1	121.5260	0.000	1	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(NCH)	C(CCN)(OH)(O)	O(CCO)	C(CC[6a]H)(COO)(NCH)	121.4733	1.605	3	121.4733	2.578	3	123.3759	2.203	38	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:C-3:S-3:	C(CCS)(OC)(O)	O(CCO)	C(COO)2(SCC)	C(CCS)(OC)(O)	O(CCO)	C(COO)2(SCC)	124.2170	2.534	2	124.2170	6.423	2	124.2170	6.423	2	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:N-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[5a]N)(NC[6a]O)(COO)	C(CCN)(OC)(O)	O(CCO)	C(CC[5a]N)(NC[6a]O)(COO)	127.3300	0.000	1	127.3300	0.000	1	125.0777	3.996	3	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C-3:N-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(NC[6a]H)(COO)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]H)(NC[6a]H)(COO)	123.9515	0.619	2	123.9515	0.383	2	125.0777	3.996	3	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CCO)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CCO)(COO)	125.3885	1.054	2	125.3885	1.112	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	124.2507	0.846	4	124.2507	0.715	4	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)2	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)2	124.1460	3.035	2	124.1460	9.211	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]O[5])(COO)2	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]O[5])(COO)2	126.0820	0.330	2	126.0820	0.109	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CCC)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CCC)(COO)	123.8105	2.505	2	123.8105	6.276	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CCH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CCH)(COO)	124.3055	0.063	2	124.3055	0.004	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CNO)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CNO)(COO)	122.9580	0.805	2	122.9580	0.648	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)2	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)2	122.3825	1.100	2	122.3825	1.209	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(CCC)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(CCC)(COO)	127.1850	0.000	1	127.1850	0.000	1	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(CCO)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(CCO)(COO)	124.5690	0.000	1	124.5690	0.000	1	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(CC[6a]O)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(CC[6a]O)(COO)	125.4070	0.000	1	125.4070	0.000	1	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(COO)2	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(COO)2	125.9865	1.873	2	125.9865	3.509	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(CCO)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(CCO)(COO)	126.4720	0.000	1	126.4720	0.000	1	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]2)(CCC)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]2)(CCC)(COO)	128.3850	0.000	1	128.3850	0.000	1	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]2)(CCS)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]2)(CCS)(COO)	125.9630	0.000	1	125.9630	0.000	1	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(CC[5]C)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(CC[5]C)(COO)	125.4605	0.272	2	125.4605	0.074	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(COO)2	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5]S[5])(COO)2	125.8115	0.596	2	125.8115	0.355	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]S[5]2)(COO)2	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]S[5]2)(COO)2	124.2050	0.486	2	124.2050	0.237	2	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(OH)(O)	O(CCO)	C(C[5]C[5,6a]2)(CC[5]C)(COO)	C(CC[5]C)(OH)(O)	O(CCO)	C(C[5]C[5,6a]2)(CC[5]C)(COO)	123.1828	0.957	5	123.1828	0.915	5	124.6479	2.702	37	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:N-3:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)(NCH)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)(NCH)	124.4720	0.000	1	124.4720	0.000	1	124.4292	0.683	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:N-3:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)(NOO)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(COO)(NOO)	123.2470	0.000	1	123.2470	0.000	1	124.4292	0.683	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-3:N-3:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)(NHS)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]2)(COO)(NHS)	124.9990	0.000	2	124.9990	0.000	2	124.4292	0.683	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C(CC[6a]C[5])(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	124.6560	1.041	4	124.6560	1.084	4	123.5800	3.526	7	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(OH)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C(CC[6a]C[5])(OH)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	124.2130	0.000	1	124.2130	0.000	1	123.5800	3.526	7	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(OH)(O)	O(CCO)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	C(CC[6a]C[5])(OH)(O)	O(CCO)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	121.1115	0.828	2	121.1115	0.686	2	123.5800	3.526	7	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:N-3:C-3:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(NNiO)(COO)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]N[5])(NNiO)(COO)	122.5420	0.000	1	122.5420	0.000	1	122.5420	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5]-3:N[6]-3:C-3:	C(CC[5]N[6])(OC)(O)	O(CCO)	C(C[5]C[5]S[5])(N[6]C[6]2)(COO)	C(CC[5]N[6])(OC)(O)	O(CCO)	C(C[5]C[5]S[5])(N[6]C[6]2)(COO)	122.8940	0.000	1	122.8940	0.000	1	122.8940	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	125.4680	0.000	1	125.4680	0.000	1	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	124.0880	0.000	1	124.0880	0.000	1	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	122.9650	0.000	1	122.9650	0.000	1	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	124.4420	0.000	1	124.4420	0.000	1	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	124.6853	0.311	3	124.6853	0.096	3	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CHN)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CHN)(COO)	125.0515	0.811	2	125.0515	0.658	2	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	125.6215	0.730	2	125.6215	0.534	2	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]O[5a])(CCO)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]O[5a])(CCO)(COO)	123.2840	0.000	1	123.2840	0.000	1	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]C[5a]S[5a])(CCH)(COO)	124.3885	0.141	2	124.3885	0.020	2	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]N[5a]2)(CHN)(COO)	C(CC[5a]C)(OC)(O)	O(CCO)	C(C[5a]N[5a]2)(CHN)(COO)	124.4730	0.000	1	124.4730	0.000	1	124.5933	0.677	15	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(COO)	C(CC[5a]C[6a])(OC)(O)	O(CCO)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(COO)	125.5900	0.000	1	125.5900	0.000	1	125.5900	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6,6]-3:C-3:C-3:	C(CC[6,6]C)(OC)(O)	O(CCO)	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	C(CC[6,6]C)(OC)(O)	O(CCO)	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	124.4335	1.658	4	124.4335	2.748	4	124.4335	2.748	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(CC[6a]C)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(CC[6a]C)(COO)	126.2510	0.000	1	126.2510	0.000	1	125.6727	0.465	3	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]N[6]2)(CC[6a]C)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]N[6]2)(CC[6a]C)(COO)	124.9210	0.000	1	124.9210	0.000	1	125.6727	0.465	3	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]S[6]2)(CCH)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]S[6]2)(CCH)(COO)	125.8460	0.000	1	125.8460	0.000	1	125.6727	0.465	3	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C[5a]-3:C-3:	C(CC[5a]C[6])(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	C(CC[5a]C[6])(OC)(O)	O(CCO)	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	125.4930	0.000	1	125.4930	0.000	1	125.4930	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C[6a]-3:C-3:	C(CC[6a]C[6])(OH)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(COO)	C(CC[6a]C[6])(OH)(O)	O(CCO)	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(COO)	121.2780	0.474	2	121.2780	0.224	2	121.2780	0.224	2	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6]-3:P-3:C-3:	C(CC[6]P)(OC)(O)	O(CCO)	C(C[6]C[6]2)(PC[6a]2)(COO)	C(CC[6]P)(OC)(O)	O(CCO)	C(C[6]C[6]2)(PC[6a]2)(COO)	122.3960	0.000	1	122.3960	0.000	1	122.3960	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[5,6a]C[6a])(CCO)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[5,6a]C[6a])(CCO)(COO)	124.0145	0.453	2	124.0145	0.205	2	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[5,6a]C[6a])(CN[5]H)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[5,6a]C[6a])(CN[5]H)(COO)	125.3610	0.387	3	125.3610	0.150	3	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[5a,6a]C[6a])(CCO)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[5a,6a]C[6a])(CCO)(COO)	124.0730	0.000	1	124.0730	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]C)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]C)(COO)	124.5960	0.000	1	124.5960	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(COO)	125.3195	0.127	2	125.3195	0.016	2	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CIrC)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CIrC)(COO)	124.4240	0.000	1	124.4240	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CRhC)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CRhC)(COO)	124.6440	0.000	1	124.6440	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CCC)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CCC)(COO)	125.0627	0.920	3	125.0627	0.847	3	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CCH)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CCH)(COO)	124.4317	0.861	6	124.4317	0.741	6	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CCN)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CCN)(COO)	126.2320	0.000	1	126.2320	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[3,5]H)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[3,5]H)(COO)	123.0050	0.000	1	123.0050	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[5a]H)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[5a]H)(COO)	124.2410	0.000	1	124.2410	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[5a]N)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[5a]N)(COO)	126.1860	0.000	1	126.1860	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6]C)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6]C)(COO)	124.8120	0.000	1	124.8120	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]2)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]2)(COO)	125.1240	0.253	3	125.1240	0.064	3	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]C)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]C)(COO)	124.4082	1.102	11	124.4082	1.214	11	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(COO)	124.4718	0.408	4	124.4718	0.166	4	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]Ir)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]Ir)(COO)	125.8250	0.000	1	125.8250	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]O)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]O)(COO)	126.2300	0.000	1	126.2300	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]Pd)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]Pd)(COO)	124.3343	2.167	3	124.3343	4.695	3	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CHH)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CHH)(COO)	124.9770	0.000	1	124.9770	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CHN)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CHN)(COO)	125.2570	1.455	13	125.2570	2.118	13	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CHO)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CHO)(COO)	124.6178	0.897	9	124.6178	0.805	9	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CIrC)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CIrC)(COO)	125.6874	1.414	14	125.6874	1.999	14	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)2	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(COO)2	125.3685	1.566	28	125.3685	2.453	28	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CPdC)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CPdC)(COO)	124.6125	0.509	6	124.6125	0.259	6	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CRhC)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CRhC)(COO)	124.2488	1.966	5	124.2488	3.864	5	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CRuC)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(CRuC)(COO)	125.4830	0.000	1	125.4830	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]N[6a])(CC[6a]O)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]C[6a]N[6a])(CC[6a]O)(COO)	124.2310	0.000	1	124.2310	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]N[5a,6a]C[6a])(CHN)(COO)	C(CC[6a]C)(OC)(O)	O(CCO)	C(C[6a]N[5a,6a]C[6a])(CHN)(COO)	126.1950	0.000	1	126.1950	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(COO)	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(CC[6a]H)(COO)	116.0250	0.006	2	116.0250	0.000	2	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CCH)(COO)	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CCH)(COO)	122.1800	0.074	2	122.1800	0.005	2	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[5a]H)(COO)	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[5a]H)(COO)	121.3880	0.624	2	121.3880	0.389	2	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]C)(COO)	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]C)(COO)	124.7480	0.000	1	124.7480	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(COO)	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(COO)	121.5723	1.469	15	121.5723	2.157	15	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CHS)(COO)	C(CC[6a]C)(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(CHS)(COO)	122.4300	0.000	1	122.4300	0.000	1	124.4343	3.880	150	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C[5]-3:C-3:	C(CC[6a]C[5])(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C(CC[6a]C[5])(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	125.5495	1.119	2	125.5495	1.253	2	124.7180	2.701	3	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C[5]-3:C-3:	C(CC[6a]C[5])(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C(CC[6a]C[5])(OH)(O)	O(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	123.0550	0.000	1	123.0550	0.000	1	124.7180	2.701	3	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C[6]-3:C-3:	C(CC[6a]C[6])(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(C[6]S[6]2)(COO)	C(CC[6a]C[6])(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(C[6]S[6]2)(COO)	124.4400	0.000	1	124.4400	0.000	1	123.4060	2.138	2	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C[6]-3:C-3:	C(CC[6a]C[6])(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(C[6]C[6]2)(COO)	C(CC[6a]C[6])(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(C[6]C[6]2)(COO)	122.3720	0.000	1	122.3720	0.000	1	123.4060	2.138	2	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO)	C(CC[6a]2)(OC)(O)	O(CCO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO)	123.8260	0.000	1	123.8260	0.000	1	123.8260	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(NC[6a]O)(COO)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(NC[6a]O)(COO)	123.4745	1.296	2	123.4745	1.680	2	123.2768	0.676	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(NNiC)(COO)	C(CC[6a]N)(OC)(O)	O(CCO)	C(C[6a]C[6a]2)(NNiC)(COO)	123.0790	0.437	2	123.0790	0.191	2	123.2768	0.676	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	Ge[6]-3:C-3:C-3:	C(CGe[6]C)(OC)(O)	O(CCO)	C(Ge[6]N[6]2)(CCH)(COO)	C(CGe[6]C)(OC)(O)	O(CCO)	C(Ge[6]N[6]2)(CCH)(COO)	124.7657	0.657	3	124.7657	0.432	3	125.2320	1.158	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	Ge[6]-3:C-3:C-3:	C(CGe[6]C)(OC)(O)	O(CCO)	C(Ge[6]N[6]2)(CHH)(COO)	C(CGe[6]C)(OC)(O)	O(CCO)	C(Ge[6]N[6]2)(CHH)(COO)	126.6310	0.000	1	126.6310	0.000	1	125.2320	1.158	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N-3:C-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]C)(CCH)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]C)(CCH)(COO)	121.5580	0.000	1	121.5580	0.000	1	122.0672	1.519	9	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N-3:C-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]H)(CCH)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]H)(CCH)(COO)	123.0890	0.617	3	123.0890	0.381	3	122.0672	1.519	9	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N-3:C-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]O)(CCN)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]O)(CCN)(COO)	121.4155	0.077	2	121.4155	0.006	2	122.0672	1.519	9	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N-3:C-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]P)(CCC)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]P)(CCC)(COO)	123.2770	0.000	1	123.2770	0.000	1	122.0672	1.519	9	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N-3:C-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]Pt)(CCN)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NC[6a]Pt)(CCN)(COO)	120.8360	1.626	2	120.8360	2.645	2	122.0672	1.519	9	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[4]-3:C-3:C-3:	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4,5]C[4])(CC[5a]H)(COO)	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4,5]C[4])(CC[5a]H)(COO)	123.9780	0.000	1	123.9780	0.000	1	126.3452	3.139	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[4]-3:C-3:C-3:	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4,5]C[4])(CN[6]C)(COO)	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4,5]C[4])(CN[6]C)(COO)	128.0180	0.000	1	128.0180	0.000	1	126.3452	3.139	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[4]-3:C-3:C-3:	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4]2)(CCC)(COO)	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4]2)(CCC)(COO)	126.0700	0.000	1	126.0700	0.000	1	126.3452	3.139	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[4]-3:C-3:C-3:	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4]2)(CCO)(COO)	C(CN[4]C)(OC)(O)	O(CCO)	C(N[4]C[4]2)(CCO)(COO)	127.3150	0.000	1	127.3150	0.000	1	126.3452	3.139	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5]-3:C-3:C-3:	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CCC)(COO)	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CCC)(COO)	122.4320	0.000	1	122.4320	0.000	1	123.5798	1.155	16	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5]-3:C-3:C-3:	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CCH)(COO)	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CCH)(COO)	123.6150	0.590	9	123.6150	0.348	9	123.5798	1.155	16	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5]-3:C-3:C-3:	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CC[6a]N)(COO)	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CC[6a]N)(COO)	125.4735	0.890	2	125.4735	0.793	2	123.5798	1.155	16	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5]-3:C-3:C-3:	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CHH)(COO)	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2)(CHH)(COO)	122.8405	1.011	4	122.8405	1.021	4	123.5798	1.155	16	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	123.8930	0.000	1	123.8930	0.000	1	123.4300	0.475	7	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	123.4110	0.806	4	123.4110	0.649	4	123.4300	0.475	7	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]C[5a]2)(CCH)(COO)	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]C[5a]2)(CCH)(COO)	122.6840	0.000	1	122.6840	0.000	1	123.4300	0.475	7	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]N[5a]2)(CC[6a]H)(COO)	C(CN[5a]C)(OC)(O)	O(CCO)	C(N[5a]N[5a]2)(CC[6a]H)(COO)	123.7890	0.000	1	123.7890	0.000	1	123.4300	0.475	7	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6,6]-3:C-3:C-3:	C(CN[6,6]C)(OC)(O)	O(CCO)	C(N[6,6]C[6,6]2)(CCH)(COO)	C(CN[6,6]C)(OC)(O)	O(CCO)	C(N[6,6]C[6,6]2)(CCH)(COO)	124.9260	0.000	1	124.9260	0.000	1	124.9260	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6,6a]C[6])(CCH)(COO)	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6,6a]C[6])(CCH)(COO)	121.6360	0.000	1	121.6360	0.000	1	123.5618	1.944	20	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCC)(COO)	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCC)(COO)	122.6385	0.770	10	122.6385	0.593	10	123.5618	1.944	20	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCH)(COO)	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCH)(COO)	124.4428	0.774	4	124.4428	0.599	4	123.5618	1.944	20	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCO)(COO)	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCO)(COO)	125.3360	0.907	3	125.3360	0.822	3	123.5618	1.944	20	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCS)(COO)	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CCS)(COO)	124.1260	0.000	1	124.1260	0.000	1	123.5618	1.944	20	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CC[5]C)(COO)	C(CN[6]C)(OC)(O)	O(CCO)	C(N[6]C[6]2)(CC[5]C)(COO)	125.3090	0.000	1	125.3090	0.000	1	123.5618	1.944	20	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	N[6a]-3:C-3:C-3:	C(CN[6a]C)(OH)(O)	O(CCO)	C(N[6a]C[6a]2)(CC[6a]H)(COO)	C(CN[6a]C)(OH)(O)	O(CCO)	C(N[6a]C[6a]2)(CC[6a]H)(COO)	122.5160	0.000	1	122.5160	0.000	1	122.5160	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S-3:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[5x3,5x5,20x6]Co)(CCC)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[5x3,5x5,20x6]Co)(CCC)(COO)	119.2030	0.000	1	119.2030	0.000	1	123.5143	3.296	14	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S-3:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[5x3,5x5,20x6]Co)(CCH)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[5x3,5x5,20x6]Co)(CCH)(COO)	123.9840	0.000	1	123.9840	0.000	1	123.5143	3.296	14	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S-3:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[5x3,5x5,20x6]Ru)(CHS)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[5x3,5x5,20x6]Ru)(CHS)(COO)	123.5660	2.964	3	123.5660	8.783	3	123.5143	3.296	14	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S-3:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SMnMo)(CCS)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SMnMo)(CCS)(COO)	123.4860	0.514	4	123.4860	0.264	4	123.5143	3.296	14	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S-3:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SMo2)(CCS)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SMo2)(CCS)(COO)	124.4367	0.826	3	124.4367	0.682	3	123.5143	3.296	14	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S-3:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SRhC)(CCS)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SRhC)(CCS)(COO)	124.0305	1.107	2	124.0305	1.225	2	123.5143	3.296	14	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S[5]-3:C-3:C-3:	C(CS[5]C)(OC)(O)	O(CCO)	C(S[5]C[5,6a]2)(COO)2	C(CS[5]C)(OC)(O)	O(CCO)	C(S[5]C[5,6a]2)(COO)2	125.3180	1.820	2	125.3180	3.313	2	125.3180	3.313	2	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	S[6]-3:C-3:C-3:	C(CS[6]C)(OC)(O)	O(CCO)	C(S[6]C[6,6a]2)(COO)2	C(CS[6]C)(OC)(O)	O(CCO)	C(S[6]C[6,6a]2)(COO)2	125.2233	2.114	4	125.2233	4.470	4	125.2233	4.470	4	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	Se-3:C-3:C-3:	C(CSeC)(OC)(O)	O(CCO)	C(SeC[5x3,5x5,20x6]Co)(CCH)(COO)	C(CSeC)(OC)(O)	O(CCO)	C(SeC[5x3,5x5,20x6]Co)(CCH)(COO)	123.2050	0.000	1	123.2050	0.000	1	126.4724	17.951	5	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	Se-3:C-3:C-3:	C(CSeC)(OC)(O)	O(CCO)	C(SeC[6a]C)(COO)2	C(CSeC)(OC)(O)	O(CCO)	C(SeC[6a]C)(COO)2	125.2825	1.863	2	125.2825	3.472	2	126.4724	17.951	5	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	Se-3:C-3:C-3:	C(CSeC)(OC)(O)	O(CCO)	C(SeCo2)(CSeH)(COO)	C(CSeC)(OC)(O)	O(CCO)	C(SeCo2)(CSeH)(COO)	124.8870	0.000	1	124.8870	0.000	1	126.4724	17.951	5	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:O-2:O-1:	C-3:	Se-3:C-3:C-3:	C(CSeC)(OC)(O)	O(CCO)	C(SeIr2)(CSeH)(COO)	C(CSeC)(OC)(O)	O(CCO)	C(SeIr2)(CSeH)(COO)	133.7050	0.000	1	133.7050	0.000	1	126.4724	17.951	5	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:3:3:	C-3:S-2:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(SC)(O)	O(CCS)	C(C[6a]C[6a]2)(CC[6a]O)(COS)	C(CC[6a]C)(SC)(O)	O(CCS)	C(C[6a]C[6a]2)(CC[6a]O)(COS)	123.6920	0.000	1	123.6920	0.000	1	123.6920	0.000	1	124.3550	2.928	673	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CCHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CCHH)(COO)	122.6690	0.000	1	122.6690	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CHHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CHHN)(COO)	124.7690	0.000	1	124.7690	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CHHO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CHHO)(COO)	124.7630	0.000	1	124.7630	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CHHS)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]H)(CHHS)(COO)	125.0330	0.000	1	125.0330	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6,6]H)(CC[5]HH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6,6]H)(CC[5]HH)(COO)	126.1150	0.000	1	126.1150	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CCCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CCCH)(COO)	123.5980	0.000	1	123.5980	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CCHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CCHH)(COO)	123.4200	0.215	2	123.4200	0.046	2	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CH3)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CH3)(COO)	123.9600	0.000	1	123.9600	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CHHO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]H)(CHHO)(COO)	123.7580	0.000	1	123.7580	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CHHO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C)(CHHO)(COO)	125.0320	0.000	1	125.0320	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CBrHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CBrHH)(COO)	124.5658	1.070	5	124.5658	1.146	5	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCCH)(COO)	124.5270	2.181	2	124.5270	4.756	2	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CCHH)(COO)	124.0108	1.452	9	124.0108	2.110	9	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CF3)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CF3)(COO)	123.8240	0.000	1	123.8240	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHI)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHI)(COO)	123.7290	0.317	2	123.7290	0.100	2	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHN)(COO)	124.2608	1.002	10	124.2608	1.005	10	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHO)(COO)	124.2821	1.020	15	124.2821	1.041	15	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHP)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHP)(COO)	124.0950	0.000	1	124.0950	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHS)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]H)(CHHS)(COO)	122.9220	0.000	1	122.9220	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(CCHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(CCHH)(COO)	123.4230	0.225	2	123.4230	0.051	2	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(CHHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N)(CHHN)(COO)	126.8680	0.000	1	126.8680	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CIrCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]O)(CIrCH)(COO)	129.5220	0.000	1	129.5220	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CPdC)(CH3)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CPdC)(CH3)(COO)	125.6330	0.000	2	125.6330	0.000	2	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CSeC)(CH3)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CSeC)(CH3)(COO)	122.3130	0.000	1	122.3130	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[4]H)(CH3)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[4]H)(CH3)(COO)	124.8545	0.066	2	124.8545	0.004	2	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[5]C)(CCCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[5]C)(CCCH)(COO)	122.7290	0.000	1	122.7290	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6]H)(CCHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6]H)(CCHH)(COO)	120.1017	1.823	3	120.1017	3.322	3	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCCH)(COO)	122.5970	0.000	1	122.5970	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CCHH)(COO)	120.7720	0.972	3	120.7720	0.944	3	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CClHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CClHH)(COO)	124.5290	0.000	1	124.5290	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CH3)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CH3)(COO)	121.0495	0.714	6	121.0495	0.510	6	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CHHP)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]H)(CHHP)(COO)	121.2460	0.000	1	121.2460	0.000	1	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(OPd)(O)	O(CCO)	C(CC[6a]H)(CPdHH)(COO)	C(CCC)(OPd)(O)	O(CCO)	C(CC[6a]H)(CPdHH)(COO)	123.1775	1.334	2	123.1775	1.780	2	123.7209	3.170	84	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C-3:Si-4:C-3:	C(CSiC)(OC)(O)	O(CCO)	C(CC[6a]Si)(SiC3)(COO)	C(CSiC)(OC)(O)	O(CCO)	C(CC[6a]Si)(SiC3)(COO)	123.1390	0.000	1	123.1390	0.000	1	123.1390	0.000	1	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[3]-3:C-4:C-3:	C(CC[3]C)(OC)(O)	O(CCO)	C(C[3]C[3]2)(CCHH)(COO)	C(CC[3]C)(OC)(O)	O(CCO)	C(C[3]C[3]2)(CCHH)(COO)	123.0375	0.251	2	123.0375	0.063	2	123.0375	0.063	2	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]N[5])(CH3)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]N[5])(CH3)(COO)	124.4896	1.586	7	124.4896	2.514	7	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6]C[5])(CCHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6]C[5])(CCHH)(COO)	127.2260	0.000	1	127.2260	0.000	1	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CCHH)(COO)	125.3570	0.000	1	125.3570	0.000	1	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	124.4290	0.000	1	124.4290	0.000	1	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CC[6a]HH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2)(CC[6a]HH)(COO)	123.7060	0.106	2	123.7060	0.011	2	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(CH3)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5])(CH3)(COO)	122.8060	0.000	1	122.8060	0.000	1	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5])(CCHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5])(CCHH)(COO)	126.8470	0.000	1	126.8470	0.000	1	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(OH)(O)	O(CCO)	C(C[5]C[5]2)(CH3)(COO)	C(CC[5]C)(OH)(O)	O(CCO)	C(C[5]C[5]2)(CH3)(COO)	123.2000	1.585	2	123.2000	2.513	2	124.4940	2.587	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[5]-3:P-4:C-3:	C(CC[5]P)(OC)(O)	O(CCO)	C(C[5]C[5]2)(PC[6a]3)(COO)	C(CC[5]P)(OC)(O)	O(CCO)	C(C[5]C[5]2)(PC[6a]3)(COO)	126.5200	0.257	2	126.5200	0.066	2	126.5200	0.066	2	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C-4:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6,6]C[6])(CH3)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6,6]C[6])(CH3)(COO)	125.3020	0.000	1	125.3020	0.000	1	125.6254	3.711	5	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C-4:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2)(CH3)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2)(CH3)(COO)	126.8070	0.000	1	126.8070	0.000	1	125.6254	3.711	5	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[6]-3:C-4:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	125.3393	2.559	3	125.3393	6.548	3	125.6254	3.711	5	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	C[6]-3:P-4:C-3:	C(CC[6]P)(OSi)(O)	O(CCO)	C(C[6]C[6]N[6])(PZnCC)(COO)	C(CC[6]P)(OSi)(O)	O(CCO)	C(C[6]C[6]N[6])(PZnCC)(COO)	128.8005	0.052	2	128.8005	0.003	2	128.8005	0.003	2	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)(OCo)(O)	O(CCO)	C(NCoC)(CH3)(COO)	C(CCN)(OCo)(O)	O(CCO)	C(NCoC)(CH3)(COO)	120.5041	0.788	9	120.5041	0.621	9	119.7572	1.419	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)(OCu)(O)	O(CCO)	C(NCuO)(CH3)(COO)	C(CCN)(OCu)(O)	O(CCO)	C(NCuO)(CH3)(COO)	119.5470	0.000	1	119.5470	0.000	1	119.7572	1.419	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)(OIr)(O)	O(CCO)	C(NIrC)(CH3)(COO)	C(CCN)(OIr)(O)	O(CCO)	C(NIrC)(CH3)(COO)	119.7940	0.000	1	119.7940	0.000	1	119.7572	1.419	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)(OSn)(O)	O(CCO)	C(NSnN)(CH3)(COO)	C(CCN)(OSn)(O)	O(CCO)	C(NSnN)(CH3)(COO)	118.7420	0.000	1	118.7420	0.000	1	119.7572	1.419	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:O-2:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)(OSn)(O)	O(CCO)	C(NSnO)(CH3)(COO)	C(CCN)(OSn)(O)	O(CCO)	C(NSnO)(CH3)(COO)	118.3740	0.924	4	118.3740	0.853	4	119.7572	1.419	16	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:4:3:	C-3:S-2:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)(SZn)(O)	O(CCS)	C(NZnC)(CH3)(COS)	C(CCN)(SZn)(O)	O(CCS)	C(NZnC)(CH3)(COS)	116.9550	0.706	2	116.9550	0.498	2	116.9550	0.498	2	123.4036	5.928	130	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	3:6:3:	C-3:O-2:O-1:	C-3:	C-3:S-6:C-3:	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]H)(SF5)(COO)	C(CCS)(OC)(O)	O(CCO)	C(CC[6a]H)(SF5)(COO)	121.4930	0.000	1	121.4930	0.000	1	121.4930	0.000	1	121.4930	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:2:3:	C-3:O-2:O-1:	C-3:	As-4:Se-2:C-3:	C(CAsSe)(OC)(O)	O(CCO)	C(AsC[6a]3)(SeC[6a])(COO)	C(CAsSe)(OC)(O)	O(CCO)	C(AsC[6a]3)(SeC[6a])(COO)	123.3540	0.000	1	123.3540	0.000	1	123.3540	0.000	1	123.5570	0.082	2	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:2:3:	C-3:O-2:O-1:	C-3:	P-4:I-2:C-3:	C(CIP)(OC)(O)	O(CCO)	C(PC[6a]3)(IC[6a])(COO)	C(CIP)(OC)(O)	O(CCO)	C(PC[6a]3)(IC[6a])(COO)	123.7600	0.000	1	123.7600	0.000	1	123.7600	0.000	1	123.5570	0.082	2	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C-4:C-3:H-1:	C(CCH)(OC)(O)	O(CCO)	C(CCHH)(COO)(H)	C(CCH)(OC)(O)	O(CCO)	C(CCHH)(COO)(H)	125.4090	0.000	1	125.4090	0.000	1	125.4090	0.000	1	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CBrCH)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CBrCH)(COO)(O)	122.9830	0.000	1	122.9830	0.000	1	121.7046	1.611	9	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CCHH)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CCHH)(COO)(O)	122.0533	1.519	4	122.0533	2.309	4	121.7046	1.611	9	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CC[6]HH)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CC[6]HH)(COO)(O)	121.6840	0.000	1	121.6840	0.000	1	121.7046	1.611	9	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(OC)(O)	O(CCO)	C(CClCH)(COO)(O)	C(CCO)(OC)(O)	O(CCO)	C(CClCH)(COO)(O)	121.8170	0.000	1	121.8170	0.000	1	121.7046	1.611	9	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(OH)(O)	O(CCO)	C(CH3)(COO)(O)	C(CCO)(OH)(O)	O(CCO)	C(CH3)(COO)(O)	120.3830	0.000	1	120.3830	0.000	1	121.7046	1.611	9	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(ORu)(O)	O(CCO)	C(CH3)(COO)(O)	C(CCO)(ORu)(O)	O(CCO)	C(CH3)(COO)(O)	120.2610	0.000	1	120.2610	0.000	1	121.7046	1.611	9	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C[3]-4:C-3:O-1:	C(CC[3]O)(OC)(O)	O(CCO)	C(C[3]C[3,5]C[3]H)(COO)(O)	C(CC[3]O)(OC)(O)	O(CCO)	C(C[3]C[3,5]C[3]H)(COO)(O)	122.4820	1.175	2	122.4820	1.381	2	122.9537	1.021	4	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C[3]-4:C-3:O-1:	C(CC[3]O)(OC)(O)	O(CCO)	C(C[3]C[3]2H)(COO)(O)	C(CC[3]O)(OC)(O)	O(CCO)	C(C[3]C[3]2H)(COO)(O)	123.4255	0.890	2	123.4255	0.793	2	122.9537	1.021	4	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:O-1:	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5,5]O[5]C)(COO)(O)	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5,5]O[5]C)(COO)(O)	120.3810	0.000	1	120.3810	0.000	1	122.1642	0.821	6	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:O-1:	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5,5a]C[5]H)(COO)(O)	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5,5a]C[5]H)(COO)(O)	122.4530	0.000	1	122.4530	0.000	1	122.1642	0.821	6	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:O-1:	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5,6]C[5]H)(COO)(O)	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5,6]C[5]H)(COO)(O)	122.9850	0.000	1	122.9850	0.000	1	122.1642	0.821	6	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:O-1:	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5]2H)(COO)(O)	C(CC[5]O)(OC)(O)	O(CCO)	C(C[5]C[5]2H)(COO)(O)	122.3887	0.086	3	122.3887	0.007	3	122.1642	0.821	6	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:O-1:	C(CC[6]O)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(COO)(O)	C(CC[6]O)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(COO)(O)	122.9470	0.136	2	122.9470	0.018	2	122.9470	0.018	2	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	N-4:C-3:H-1:	C(CHN)(ONi)(O)	O(CCO)	C(NNiHH)(COO)(H)	C(CHN)(ONi)(O)	O(CCO)	C(NNiHH)(COO)(H)	118.4390	0.000	1	118.4390	0.000	1	118.4390	0.000	1	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:1:	C-3:O-2:O-1:	C-3:	P-4:C-3:H-1:	C(CHP)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)(H)	C(CHP)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)(H)	126.7700	0.000	1	126.7700	0.000	1	126.7700	0.000	1	122.3605	3.060	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(COO)(CC)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(COO)(CC)	122.8710	0.000	1	122.8710	0.000	1	122.6617	0.313	4	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-2:	C(CCC)(OC)(O)	O(CCO)	C(CH3)(COO)(CC)	C(CCC)(OC)(O)	O(CCO)	C(CH3)(COO)(CC)	123.3290	0.000	1	123.3290	0.000	1	122.6617	0.313	4	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-2:	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(COO)(CC)	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(COO)(CC)	122.2235	0.255	2	122.2235	0.065	2	122.6617	0.313	4	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCHH)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CCHH)(COO)(NN)	123.3760	1.765	2	123.3760	3.115	2	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCHH)(COO)(NO)	C(CCN)(OC)(O)	O(CCO)	C(CCHH)(COO)(NO)	124.8200	0.273	2	124.8200	0.074	2	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCHN)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CCHN)(COO)(NN)	122.6970	0.235	2	122.6970	0.055	2	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CCHS)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CCHS)(COO)(NN)	124.5970	0.000	1	124.5970	0.000	1	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[5]HH)(COO)(NO)	C(CCN)(OC)(O)	O(CCO)	C(CC[5]HH)(COO)(NO)	123.9200	0.000	1	123.9200	0.000	1	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]CH)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]CH)(COO)(NN)	124.6610	0.000	1	124.6610	0.000	1	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]HH)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]HH)(COO)(NN)	122.3670	0.000	1	122.3670	0.000	1	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]HN)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]HN)(COO)(NN)	123.1370	0.386	2	123.1370	0.149	2	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]N[6]H)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CC[6a]N[6]H)(COO)(NN)	123.8480	0.419	2	123.8480	0.175	2	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CH3)(COO)(NN)	C(CCN)(OC)(O)	O(CCO)	C(CH3)(COO)(NN)	123.7720	1.670	3	123.7720	2.789	3	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OC)(O)	O(CCO)	C(CH3)(COO)(NO)	C(CCN)(OC)(O)	O(CCO)	C(CH3)(COO)(NO)	121.5250	1.969	2	121.5250	3.875	2	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OH)(O)	O(CCO)	C(CCHH)(COO)(NN)	C(CCN)(OH)(O)	O(CCO)	C(CCHH)(COO)(NN)	121.7475	1.562	2	121.7475	2.440	2	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(OH)(O)	O(CCO)	C(CH3)(COO)(NN)	C(CCN)(OH)(O)	O(CCO)	C(CH3)(COO)(NN)	121.1895	1.209	6	121.1895	1.463	6	122.8259	2.539	27	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C-4:C-3:O-2:	C(CCO)(OC)(O)	O(CCO)	C(CC[6a]CC)(COO)(OIr)	C(CCO)(OC)(O)	O(CCO)	C(CC[6a]CC)(COO)(OIr)	122.6900	0.000	1	122.6900	0.000	1	122.6900	0.000	1	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-2:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[6a]C[5])(COO)(CC)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[6a]C[5])(COO)(CC)	123.1130	0.000	1	123.1130	0.000	1	123.1130	0.000	1	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:N-2:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	124.1940	0.000	1	124.1940	0.000	1	124.6868	1.534	4	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:N-2:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]N[5]C)(COO)(NN)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5,6a]N[5]C)(COO)(NN)	124.0590	0.000	1	124.0590	0.000	1	124.6868	1.534	4	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:N-2:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]2O)(COO)(NN)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]2O)(COO)(NN)	126.5390	0.000	1	126.5390	0.000	1	124.6868	1.534	4	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:N-2:	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]C)(COO)(NN)	C(CC[5]N)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]C)(COO)(NN)	123.9550	0.000	1	123.9550	0.000	1	124.6868	1.534	4	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:N-2:	C(CC[6]N)(OC)(O)	O(CCO)	C(C[6]C[6,6a]N[6]H)(COO)(NN)	C(CC[6]N)(OC)(O)	O(CCO)	C(C[6]C[6,6a]N[6]H)(COO)(NN)	125.4720	0.000	1	125.4720	0.000	1	124.7297	0.414	3	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:N-2:	C(CC[6]N)(OC)(O)	O(CCO)	C(C[6]C[6]N[6]O)(COO)(NN)	C(CC[6]N)(OC)(O)	O(CCO)	C(C[6]C[6]N[6]O)(COO)(NN)	124.3585	0.021	2	124.3585	0.000	2	124.7297	0.414	3	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	N-4:C-3:N-2:	C(CNN)(OC)(O)	O(CCO)	C(NC3)(COO)(NN)	C(CNN)(OC)(O)	O(CCO)	C(NC3)(COO)(NN)	124.1410	0.000	1	124.1410	0.000	1	124.1410	0.000	1	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-2:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)(CN)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)(CN)	125.9980	0.000	1	125.9980	0.000	1	125.9980	0.000	1	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:2:	C-3:O-2:O-1:	C-3:	P-4:C-3:S-2:	C(CPS)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)(SC)	C(CPS)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)(SC)	123.8410	0.000	1	123.8410	0.000	1	123.8410	0.000	1	123.2480	2.440	43	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	B-4:C-3:C-3:	C(CBC)(OC)(O)	O(CCO)	C(BC[5]HH)(CCH)(COO)	C(CBC)(OC)(O)	O(CCO)	C(BC[5]HH)(CCH)(COO)	122.5630	0.000	1	122.5630	0.000	1	122.5630	0.000	1	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CBrPdC)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CBrPdC)(CCC)(COO)	124.3440	0.000	1	124.3440	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC3)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC3)(CCH)(COO)	127.2010	0.000	1	127.2010	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CBiC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CBiC)(COO)	124.3210	0.000	1	124.3210	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CCH)(COO)	124.3445	1.136	2	124.3445	1.291	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CHH)(COO)	121.3690	0.526	2	121.3690	0.277	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CIrC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCCH)(CIrC)(COO)	125.6038	0.264	4	125.6038	0.070	4	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCCN)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCCN)(CCH)(COO)	122.7860	0.000	1	122.7860	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CCC)(COO)	123.6510	0.000	1	123.6510	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CCH)(COO)	123.4130	1.823	8	123.4130	3.324	8	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CCN)(COO)	126.9915	0.288	2	126.9915	0.083	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CHH)(COO)	124.0461	0.824	7	124.0461	0.678	7	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CIrC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CIrC)(COO)	123.9010	0.236	2	123.9010	0.056	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CNN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCHH)(CNN)(COO)	126.5180	0.000	1	126.5180	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCHS)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCHS)(CCH)(COO)	123.5770	0.000	1	123.5770	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]CH)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]CH)(CHH)(COO)	123.5910	0.000	1	123.5910	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]CH)(CHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]CH)(CHN)(COO)	124.9850	0.000	1	124.9850	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]HH)(CCO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]HH)(CCO)(COO)	124.4020	2.918	2	124.4020	8.512	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]HH)(CC[6a]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]HH)(CC[6a]H)(COO)	124.0671	0.846	10	124.0671	0.715	10	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5]HH)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5]HH)(CHH)(COO)	123.2905	0.600	2	123.2905	0.360	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]C[6a]H)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]C[6a]H)(CCH)(COO)	123.6150	0.754	2	123.6150	0.568	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]HH)(CCN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]HH)(CCN)(COO)	123.9950	0.519	2	123.9950	0.269	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]HH)(CC[6a]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]HH)(CC[6a]H)(COO)	124.3690	0.000	1	124.3690	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]HN)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[5a]HN)(CHH)(COO)	125.6120	0.000	1	125.6120	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]HH)(CC[6a]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]HH)(CC[6a]H)(COO)	124.6394	1.161	9	124.6394	1.348	9	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6]HH)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6]HH)(CHH)(COO)	123.0100	0.103	2	123.0100	0.011	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CC)(CIrC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CC)(CIrC)(COO)	124.6060	0.000	1	124.6060	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CH)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CH)(CCH)(COO)	125.4020	0.000	1	125.4020	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CH)(CC[6a]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CH)(CC[6a]H)(COO)	122.9370	0.717	2	122.9370	0.514	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CH)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CH)(CHH)(COO)	124.1234	0.576	10	124.1234	0.332	10	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[5]H)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[5]H)(CCH)(COO)	123.5950	0.567	2	123.5950	0.322	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[5]H)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[5]H)(CHH)(COO)	123.7404	0.292	8	123.7404	0.085	8	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[6]H)(CC[6]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[6]H)(CC[6]H)(COO)	125.3080	0.000	1	125.3080	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[6]H)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]C[6]H)(CHH)(COO)	124.1975	0.869	2	124.1975	0.755	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(CC[6a]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(CC[6a]H)(COO)	124.5510	0.742	2	124.5510	0.551	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(CC[6a]O)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(CC[6a]O)(COO)	124.1760	0.000	1	124.1760	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HH)(CHH)(COO)	123.5760	0.000	1	123.5760	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HN)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HN)(CCH)(COO)	124.2390	1.143	2	124.2390	1.306	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HN)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HN)(CHH)(COO)	123.8260	0.000	1	123.8260	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HO)(CC[5]C)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HO)(CC[5]C)(COO)	124.8630	0.000	1	124.8630	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HO)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HO)(CHH)(COO)	123.3993	0.629	7	123.3993	0.395	7	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HP)(CC[6a]O)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HP)(CC[6a]O)(COO)	124.9162	1.155	4	124.9162	1.335	4	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HP)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HP)(CHH)(COO)	125.4440	0.000	1	125.4440	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HP)(COO)2	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HP)(COO)2	123.9820	0.000	1	123.9820	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HS)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]HS)(CHH)(COO)	122.7520	0.000	1	122.7520	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N[5]H)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]N[5]H)(CCC)(COO)	127.6440	0.000	1	127.6440	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CF3)(CHN)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CF3)(CHN)(COO)	123.9390	0.000	1	123.9390	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CH3)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CH3)(CCH)(COO)	125.0860	1.895	23	125.0860	3.591	23	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CH3)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CH3)(CHH)(COO)	124.4667	1.268	20	124.4667	1.609	20	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CH3)(CHO)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CH3)(CHO)(COO)	124.7200	2.359	2	124.7200	5.564	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CHHN)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CHHN)(CHH)(COO)	123.7594	0.544	5	123.7594	0.296	5	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CHHO)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CHHO)(CCH)(COO)	122.5640	0.000	1	122.5640	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CHHO)(CHH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CHHO)(CHH)(COO)	123.6517	0.803	3	123.6517	0.645	3	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CIrCC)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CIrCC)(CCC)(COO)	122.8380	0.000	1	122.8380	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CIrCC)(CCH)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CIrCC)(CCH)(COO)	123.3120	0.000	1	123.3120	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CIrCH)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CIrCH)(CCC)(COO)	124.5560	0.000	1	124.5560	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CIrHH)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CIrHH)(CCC)(COO)	123.2150	0.000	1	123.2150	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CN[5]HH)(CC[6a]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CN[5]HH)(CC[6a]H)(COO)	124.1480	0.658	5	124.1480	0.433	5	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CN[5a]HH)(CC[6a]H)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CN[5a]HH)(CC[6a]H)(COO)	124.9935	0.161	2	124.9935	0.026	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CPdCI)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CPdCI)(CCC)(COO)	124.1180	0.000	1	124.1180	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CPdCP)(CCC)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CPdCP)(CCC)(COO)	123.9885	0.497	2	123.9885	0.247	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OCu)(O)	O(CCO)	C(CH3)(CHH)(COO)	C(CCC)(OCu)(O)	O(CCO)	C(CH3)(CHH)(COO)	119.9115	0.777	2	119.9115	0.604	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC3)(CCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC3)(CCH)(COO)	121.0750	0.000	1	121.0750	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CCCH)(CHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CCCH)(CHH)(COO)	123.9735	1.182	2	123.9735	1.396	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(CCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(CCH)(COO)	120.1637	1.322	6	120.1637	1.748	6	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(CHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(CHH)(COO)	121.5413	0.716	8	121.5413	0.513	8	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(CHN)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CCHH)(CHN)(COO)	123.6973	0.272	3	123.6973	0.074	3	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CCHO)(CCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CCHO)(CCH)(COO)	124.2805	0.146	2	124.2805	0.021	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]HH)(CC[5]H)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]HH)(CC[5]H)(COO)	120.0260	0.000	1	120.0260	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]HH)(CHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[5a]HH)(CHH)(COO)	122.3895	0.446	2	122.3895	0.199	2	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]HH)(CHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]HH)(CHH)(COO)	121.6870	0.000	1	121.6870	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]HN)(CCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CC[6a]HN)(CCH)(COO)	122.1470	0.000	1	122.1470	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CH3)(CCH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CH3)(CCH)(COO)	122.8110	1.522	23	122.8110	2.316	23	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CH3)(CHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CH3)(CHH)(COO)	120.7870	0.000	1	120.7870	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CHHP)(CHH)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CHHP)(CHH)(COO)	121.7447	1.440	3	121.7447	2.074	3	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OH)(O)	O(CCO)	C(CN[5a]CH)(CC[6a]H)(COO)	C(CCC)(OH)(O)	O(CCO)	C(CN[5a]CH)(CC[6a]H)(COO)	121.4005	0.839	4	121.4005	0.705	4	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OIr)(O)	O(CCO)	C(CC3)(CCH)(COO)	C(CCC)(OIr)(O)	O(CCO)	C(CC3)(CCH)(COO)	117.5820	0.000	1	117.5820	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(ONi)(O)	O(CCO)	C(CCCH)(CNiN)(COO)	C(CCC)(ONi)(O)	O(CCO)	C(CCCH)(CNiN)(COO)	125.1500	0.000	1	125.1500	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(ONi)(O)	O(CCO)	C(CC[6a]HH)(CHN)(COO)	C(CCC)(ONi)(O)	O(CCO)	C(CC[6a]HH)(CHN)(COO)	118.8740	0.000	1	118.8740	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(OZn)(O)	O(CCO)	C(CH3)(CCH)(COO)	C(CCC)(OZn)(O)	O(CCO)	C(CH3)(CCH)(COO)	118.8050	0.000	1	118.8050	0.000	1	123.6895	3.107	250	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CC3)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CC3)(COO)(NCH)	121.6710	0.000	1	121.6710	0.000	1	124.9361	4.770	7	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CCHH)(COO)(NCO)	C(CCN)(OC)(O)	O(CCO)	C(CCHH)(COO)(NCO)	125.3992	1.999	5	125.3992	3.996	5	124.9361	4.770	7	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:C-3:N-3:	C(CCN)(OC)(O)	O(CCO)	C(CH3)(COO)(NCH)	C(CCN)(OC)(O)	O(CCO)	C(CH3)(COO)(NCH)	125.8860	0.000	1	125.8860	0.000	1	124.9361	4.770	7	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:N-3:C-3:	C(CCN)(OCo)(O)	O(CCO)	C(CCHH)(NCoN)(COO)	C(CCN)(OCo)(O)	O(CCO)	C(CCHH)(NCoN)(COO)	118.2040	0.000	1	118.2040	0.000	1	117.2487	0.787	3	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C-4:N-3:C-3:	C(CCN)(OSn)(O)	O(CCO)	C(CC[6a]HH)(NSnO)(COO)	C(CCN)(OSn)(O)	O(CCO)	C(CC[6a]HH)(NSnO)(COO)	116.7710	0.453	2	116.7710	0.205	2	117.2487	0.787	3	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[3]-4:C-3:C-3:	C(CC[3]C)(OC)(O)	O(CCO)	C(C[3]C[3]2H)(CCH)(COO)	C(CC[3]C)(OC)(O)	O(CCO)	C(C[3]C[3]2H)(CCH)(COO)	124.6655	0.818	2	124.6655	0.669	2	124.6655	0.669	2	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5,6]-4:C[5]-3:C-3:	C(CC[5,6]C[5])(OC)(O)	O(CCO)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O[5])(COO)	C(CC[5,6]C[5])(OC)(O)	O(CCO)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O[5])(COO)	123.0760	0.000	1	123.0760	0.000	1	123.0760	0.000	1	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[5]H)(CCC)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[5]H)(CCC)(COO)	123.5710	0.000	1	123.5710	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[5]H)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[5]H)(CHH)(COO)	124.0810	0.000	1	124.0810	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[6a]O[5])(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]C[6a]O[5])(CHH)(COO)	124.3670	0.000	1	124.3670	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]N[5]H)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,5]N[5]H)(CHH)(COO)	122.8925	0.334	2	122.8925	0.112	2	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]2C)(CN[6]C)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]2C)(CN[6]C)(COO)	127.7740	0.000	1	127.7740	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]2)(CHH)(COO)	124.7310	0.846	4	124.7310	0.715	4	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C)(CHH)(COO)	125.3120	0.000	1	125.3120	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C)(CHN)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C)(CHN)(COO)	123.3360	0.000	1	123.3360	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C[6])(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C[6])(CHH)(COO)	123.1990	0.000	1	123.1990	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]H)(CC[5]H)(COO)	124.5220	0.167	3	124.5220	0.028	3	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]N)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]N)(CHH)(COO)	124.5560	0.000	1	124.5560	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]N[5]H)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5,6a]N[5]H)(CHH)(COO)	123.2540	0.000	1	123.2540	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2Fe)(CC[5]C)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2Fe)(CC[5]C)(COO)	124.9975	0.729	2	124.9975	0.531	2	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2H)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2H)(CHH)(COO)	123.7650	0.000	1	123.7650	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2O)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]2O)(CHH)(COO)	122.4850	0.000	1	122.4850	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]C)(CPdC)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]C)(CPdC)(COO)	125.5390	0.000	1	125.5390	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CCO)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CCO)(COO)	123.9075	2.057	4	123.9075	4.233	4	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CCS)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CCS)(COO)	122.8800	0.000	1	122.8800	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CC[6a]2)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CC[6a]2)(COO)	123.9800	0.000	1	123.9800	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CC[6a]H)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CC[6a]H)(COO)	125.4005	0.008	2	125.4005	0.000	2	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CC[6a]O)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CC[6a]O)(COO)	126.9840	0.000	1	126.9840	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]N[5]H)(CHH)(COO)	122.7180	0.440	3	122.7180	0.193	3	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5]H)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5]H)(CHH)(COO)	122.4500	1.263	3	122.4500	1.594	3	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5]O)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]O[5]O)(CHH)(COO)	125.8070	0.000	1	125.8070	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]S[5]C)(CCH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[5]S[5]C)(CCH)(COO)	124.4020	0.000	1	124.4020	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[6a]C[5]2)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[6a]C[5]2)(CHH)(COO)	124.0690	0.000	1	124.0690	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[6a]C[5]O[5])(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]C[6a]C[5]O[5])(CHH)(COO)	122.4240	0.000	1	122.4240	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5]H)(CHH)(COO)	C(CC[5]C)(OC)(O)	O(CCO)	C(C[5]N[5,5]C[5]H)(CHH)(COO)	125.2460	0.000	1	125.2460	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(OH)(O)	O(CCO)	C(C[5]C[5]2H)(CHH)(COO)	C(CC[5]C)(OH)(O)	O(CCO)	C(C[5]C[5]2H)(CHH)(COO)	119.8210	0.000	1	119.8210	0.000	1	124.0240	2.340	44	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[5]-4:C[5]-3:C-3:	C(CC[5]2)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	C(CC[5]2)(OC)(O)	O(CCO)	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	127.2350	0.000	1	127.2350	0.000	1	127.2350	0.000	1	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[5a,6]C[6,6a]H)(CHH)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[5a,6]C[6,6a]H)(CHH)(COO)	123.9610	0.000	1	123.9610	0.000	1	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)	123.0175	0.274	2	123.0175	0.075	2	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2C)(CIrC)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2C)(CIrC)(COO)	125.8740	0.518	4	125.8740	0.269	4	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(CCH)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(CCH)(COO)	122.9460	0.000	1	122.9460	0.000	1	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(CHH)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(CHH)(COO)	124.6796	0.796	5	124.6796	0.634	5	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(CHO)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]2H)(CHO)(COO)	124.3730	0.000	1	124.3730	0.000	1	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]O[6]H)(CC[6a]C)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]O[6]H)(CC[6a]C)(COO)	124.1010	0.000	1	124.1010	0.000	1	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]O[6]H)(CHH)(COO)	C(CC[6]C)(OC)(O)	O(CCO)	C(C[6]C[6]O[6]H)(CHH)(COO)	124.1905	0.622	2	124.1905	0.386	2	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OC[6a])(O)	O(CCO)	C(C[6]C[6]2H)(CHH)(COO)	C(CC[6]C)(OC[6a])(O)	O(CCO)	C(C[6]C[6]2H)(CHH)(COO)	125.7150	0.000	1	125.7150	0.000	1	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OH)(O)	O(CCO)	C(C[6]C[6]2H)(CHH)(COO)	C(CC[6]C)(OH)(O)	O(CCO)	C(C[6]C[6]2H)(CHH)(COO)	123.3068	0.778	12	123.3068	0.605	12	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(OH)(O)	O(CCO)	C(C[6]C[6]O[6]H)(CHH)(COO)	C(CC[6]C)(OH)(O)	O(CCO)	C(C[6]C[6]O[6]H)(CHH)(COO)	121.8695	0.241	2	121.8695	0.058	2	123.9321	1.541	32	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	Ge-4:C-3:C-3:	C(CGeC)(OC)(O)	O(CCO)	C(GeC3)(CCP)(COO)	C(CGeC)(OC)(O)	O(CCO)	C(GeC3)(CCP)(COO)	123.7130	0.000	1	123.7130	0.000	1	123.7130	0.000	1	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	N-4:C-3:C-3:	C(CCN)(OC)(O)	O(CCO)	C(NReHH)(CCO)(COO)	C(CCN)(OC)(O)	O(CCO)	C(NReHH)(CCO)(COO)	125.8980	0.000	1	125.8980	0.000	1	125.8980	0.000	1	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	N[5]-4:C-3:C-3:	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2O)(CCH)(COO)	C(CN[5]C)(OC)(O)	O(CCO)	C(N[5]C[5]2O)(CCH)(COO)	124.1750	0.706	2	124.1750	0.498	2	124.1750	0.498	2	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[5]Mo2)(CMoC)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[5]Mo2)(CMoC)(COO)	125.8370	0.000	1	125.8370	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6]2Pt)(CCP)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6]2Pt)(CCP)(COO)	123.9490	0.924	3	123.9490	0.854	3	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6]2Pt)(CP[6,6]C)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6]2Pt)(CP[6,6]C)(COO)	123.1630	0.000	1	123.1630	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Ir)(CCC)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Ir)(CCC)(COO)	123.6490	0.000	1	123.6490	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Mo)(CCH)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Mo)(CCH)(COO)	125.0050	0.000	1	125.0050	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2N)(CGeC)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2N)(CGeC)(COO)	124.1860	0.000	1	124.1860	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2N)(CSiC)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2N)(CSiC)(COO)	124.4855	0.254	2	124.4855	0.064	2	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2N)(CSnC)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2N)(CSnC)(COO)	123.0765	0.131	2	123.0765	0.017	2	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Pd)(CCP)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Pd)(CCP)(COO)	124.0870	0.000	1	124.0870	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Pt)(CCP)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]2Pt)(CCP)(COO)	123.5975	1.067	2	123.5975	1.139	2	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCC)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCC)(COO)	121.6050	0.000	1	121.6050	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCN)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCN)(COO)	125.6240	2.489	2	125.6240	6.195	2	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCO)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCO)(COO)	126.1680	0.650	4	126.1680	0.422	4	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CC[5]O)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CC[5]O)(COO)	126.3020	0.246	2	126.3020	0.061	2	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CNO)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CNO)(COO)	125.2240	0.000	1	125.2240	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)2	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(COO)2	126.8922	1.485	10	126.8922	2.205	10	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PO3)(CCC)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PO3)(CCC)(COO)	124.1295	0.411	2	124.1295	0.169	2	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PO3)(CNO)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PO3)(CNO)(COO)	129.0680	0.586	4	129.0680	0.344	4	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PPdCC)(CCP)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PPdCC)(CCP)(COO)	124.3560	0.000	1	124.3560	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P-4:C-3:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PPtCC)(CCP)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PPtCC)(CCP)(COO)	124.4440	0.000	1	124.4440	0.000	1	125.5279	3.989	43	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P[5]-4:C-3:C-3:	C(CP[5]C)(OC)(O)	O(CCO)	C(P[5]C[6a]C[5]2)(CCO)(COO)	C(CP[5]C)(OC)(O)	O(CCO)	C(P[5]C[6a]C[5]2)(CCO)(COO)	126.8760	0.000	1	126.8760	0.000	1	126.8760	0.000	1	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	P[6,6]-4:C-3:C-3:	C(CP[6,6]C)(OC)(O)	O(CCO)	C(P[6,6]C[3x6]2Pt)(CCP)(COO)	C(CP[6,6]C)(OC)(O)	O(CCO)	C(P[6,6]C[3x6]2Pt)(CCP)(COO)	125.1150	0.000	1	125.1150	0.000	1	125.1150	0.000	1	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	S-4:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SCCO)(CNO)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SCCO)(CNO)(COO)	124.5240	0.639	2	124.5240	0.409	2	123.7198	0.855	8	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	S-4:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SCOO)(CCN)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SCOO)(CCN)(COO)	123.6060	0.000	1	123.6060	0.000	1	123.7198	0.855	8	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	S-4:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[6a]OO)(CCH)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[6a]OO)(CCH)(COO)	124.0960	0.280	2	124.0960	0.078	2	123.7198	0.855	8	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	S-4:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[6a]OO)(CC[6a]Se)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[6a]OO)(CC[6a]Se)(COO)	123.5800	0.000	2	123.5800	0.000	2	123.7198	0.855	8	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	S-4:C-3:C-3:	C(CCS)(OC)(O)	O(CCO)	C(SC[6a]OO)(CClC)(COO)	C(CCS)(OC)(O)	O(CCO)	C(SC[6a]OO)(CClC)(COO)	121.7520	0.000	1	121.7520	0.000	1	123.7198	0.855	8	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	Si-4:C-3:C-3:	C(CSiC)(OC)(O)	O(CCO)	C(SiC3)(CCP)(COO)	C(CSiC)(OC)(O)	O(CCO)	C(SiC3)(CCP)(COO)	124.3980	0.721	2	124.3980	0.520	2	125.3782	1.119	5	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	Si-4:C-3:C-3:	C(CSiC)(OC)(O)	O(CCO)	C(SiC3)(CSiH)(COO)	C(CSiC)(OC)(O)	O(CCO)	C(SiC3)(CSiH)(COO)	126.5600	0.000	1	126.5600	0.000	1	125.3782	1.119	5	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:3:3:	C-3:O-2:O-1:	C-3:	Si-4:C-3:C-3:	C(CSiC)(OC)(O)	O(CCO)	C(SiC[6a]2Pt)(CSiC)(COO)	C(CSiC)(OC)(O)	O(CCO)	C(SiC[6a]2Pt)(CSiC)(COO)	125.7675	0.579	2	125.7675	0.335	2	125.3782	1.119	5	123.9654	3.572	403	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:4:3:	C-3:O-2:O-1:	C-3:	C-4:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CO)(CH3)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CC[6a]CO)(CH3)(COO)	123.6810	0.000	1	123.6810	0.000	1	123.9630	0.159	2	123.1584	6.135	5	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:4:3:	C-3:O-2:O-1:	C-3:	C-4:C-4:C-3:	C(CCC)(OC)(O)	O(CCO)	C(CCoCW)(CCCW)(COO)	C(CCC)(OC)(O)	O(CCO)	C(CCoCW)(CCCW)(COO)	124.2450	0.000	1	124.2450	0.000	1	123.9630	0.159	2	123.1584	6.135	5	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:4:3:	C-3:O-2:O-1:	C-3:	C-4:N-4:C-3:	C(CCN)(OH)(O)	O(CCO)	C(CCHH)(NH3)(COO)	C(CCN)(OH)(O)	O(CCO)	C(CCHH)(NH3)(COO)	122.0910	0.000	1	122.0910	0.000	1	122.0910	0.000	1	123.1584	6.135	5	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:4:3:	C-3:O-2:O-1:	C-3:	P-4:C-4:C-3:	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCHH)(COO)	C(CCP)(OC)(O)	O(CCO)	C(PC[6a]3)(CCHH)(COO)	126.1890	0.000	1	126.1890	0.000	1	126.1890	0.000	1	123.1584	6.135	5	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	4:4:3:	C-3:O-2:O-1:	C-3:	P-4:P-4:C-3:	C(CPP)(OH)(O)	O(CCO)	C(PC[6a]2Ir)2(COO)	C(CPP)(OH)(O)	O(CCO)	C(PC[6a]2Ir)2(COO)	119.5860	0.000	1	119.5860	0.000	1	119.5860	0.000	1	123.1584	6.135	5	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	6:3:3:	C-3:O-2:O-1:	C-3:	B[5x3,3x5,11x6]-6:C-3:C-3:	C(CB[5x3,3x5,11x6]C)(OC)(O)	O(CCO)	C(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]2B[5x3,5x5,5x6])(CCoC)(COO)	C(CB[5x3,3x5,11x6]C)(OC)(O)	O(CCO)	C(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]2B[5x3,5x5,5x6])(CCoC)(COO)	126.3380	2.609	2	126.3380	6.808	2	126.3380	6.808	2	124.0996	2.214	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	6:3:3:	C-3:O-2:O-1:	C-3:	B[5x3,5x5,20x6]-6:C-3:C-3:	C(CB[5x3,5x5,20x6]C)(OC)(O)	O(CCO)	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCH)(COO)	C(CB[5x3,5x5,20x6]C)(OC)(O)	O(CCO)	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCH)(COO)	124.3540	0.000	1	124.3540	0.000	1	124.3540	0.000	1	124.0996	2.214	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	6:3:3:	C-3:O-2:O-1:	C-3:	C[5x3,5x5,20x6]-6:C-3:C-3:	C(CC[5x3,5x5,20x6]C)(OC)(O)	O(CCO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[5a]H)(COO)	C(CC[5x3,5x5,20x6]C)(OC)(O)	O(CCO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[5a]H)(COO)	122.8875	0.366	2	122.8875	0.134	2	123.5083	0.350	8	124.0996	2.214	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:2:1:	3:	6:3:3:	C-3:O-2:O-1:	C-3:	C[5x3,5x5,20x6]-6:C-3:C-3:	C(CC[5x3,5x5,20x6]C)(OC)(O)	O(CCO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[6a]H)(COO)	C(CC[5x3,5x5,20x6]C)(OC)(O)	O(CCO)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[6a]H)(COO)	123.7152	0.508	6	123.7152	0.258	6	123.5083	0.350	8	124.0996	2.214	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:1:	C-3:N-3:O-1:	C-3:	O-2:C-3:O-1:	C(COO)(NCN)(O)	O(CCN)	C(OC[6a])(CNO)(O)	C(COO)(NCN)(O)	O(CCN)	C(OC[6a])(CNO)(O)	119.2390	0.000	1	119.2390	0.000	1	119.2390	0.000	1	119.3017	3.236	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:1:	C-3:N-3:O-1:	C-3:	S-2:C-3:O-1:	C(COS)(NCC)(O)	O(CCN)	C(SC[6a])(CNO)(O)	C(COS)(NCC)(O)	O(CCN)	C(SC[6a])(CNO)(O)	117.5350	0.000	1	117.5350	0.000	1	117.5350	0.000	1	119.3017	3.236	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:1:	N-3:C-3:O-1:	C-3:	N-2:C-3:O-1:	C(NC[6a]H)(CNO)(O)	O(CCN)	C(NC[6a])(CNO)(O)	C(NC[6a]H)(CNO)(O)	O(CCN)	C(NC[6a])(CNO)(O)	121.1310	0.000	1	121.1310	0.000	1	121.1310	0.000	1	119.3017	3.236	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:2:	C-3:C-3:O-1:	C-3:	N-2:C-3:C-2:	C(CCH)(CCN)(O)	O(CCC)	C(NC[6a])(CCO)(CN)	C(CCH)(CCN)(O)	O(CCC)	C(NC[6a])(CCO)(CN)	117.8370	0.000	1	117.8370	0.000	1	117.8370	0.000	1	117.8370	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:3:	C-3:C-3:O-1:	C-3:	O-2:C-3:C-3:	C(CCC)(CCO)(O)	O(CCC)	C(OC[6a])(CCC)(CCO)	C(CCC)(CCO)(O)	O(CCC)	C(OC[6a])(CCC)(CCO)	118.0900	0.000	1	118.0900	0.000	1	118.0900	0.000	1	120.8663	4.432	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:3:	C-3:N-3:O-1:	C-3:	S-2:C-3:C-3:	C(CCS)(NCS)(O)	O(CCN)	C(SC[6a])(CCH)(CNO)	C(CCS)(NCS)(O)	O(CCN)	C(SC[6a])(CCH)(CNO)	120.6420	0.000	1	120.6420	0.000	1	120.6420	0.000	1	120.8663	4.432	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:3:	N-3:C-3:O-1:	C-3:	N-2:C-3:C-3:	C(NC[6a]H)(CCN)(O)	O(CCN)	C(NC[6a])(CCH)(CNO)	C(NC[6a]H)(CCN)(O)	O(CCN)	C(NC[6a])(CCH)(CNO)	123.0860	0.000	1	123.0860	0.000	1	122.3665	1.035	2	120.8663	4.432	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:3:3:	N-3:C-3:O-1:	C-3:	N-2:C-3:C-3:	C(NC[6a]H)(CCN)(O)	O(CCN)	C(NC[6a])(CCO)(CNO)	C(NC[6a]H)(CCN)(O)	O(CCN)	C(NC[6a])(CCO)(CNO)	121.6470	0.000	1	121.6470	0.000	1	122.3665	1.035	2	120.8663	4.432	4	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:4:3:	C-3:C-3:O-1:	C-3:	N-2:C-4:C-3:	C(CCH)(CCN)(O)	O(CCC)	C(NN[6])(CH3)(CCO)	C(CCH)(CCN)(O)	O(CCC)	C(NN[6])(CH3)(CCO)	121.3780	0.000	1	121.3780	0.000	1	120.9363	0.426	3	120.9363	0.426	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	2:4:3:	C-3:C-3:O-1:	C-3:	N-2:C-4:C-3:	C(CCN)2(O)	O(CCC)	C(NC[6a])(CH3)(CCO)	C(CCN)2(O)	O(CCC)	C(NC[6a])(CH3)(CCO)	120.7155	0.747	2	120.7155	0.559	2	120.9363	0.426	3	120.9363	0.426	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C-3:C-3:O-1:	C-3:	C-3:D-1:D-1:	C(CDD)2(O)	O(CCC)	C(CCO)(D)2	C(CDD)2(O)	O(CCC)	C(CCO)(D)2	121.1200	0.000	1	121.1200	0.000	1	121.1200	0.000	1	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C-3:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(CCC)(CHH)(O)	O(CCC)	C(CCO)(H)2	C(CCC)(CHH)(O)	O(CCC)	C(CCO)(H)2	122.7200	0.000	1	122.7200	0.000	1	122.7200	0.000	1	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C-3:N-3:O-1:	C-3:	C-3:Cl-1:O-1:	C(CClO)(NSS)(O)	O(CCN)	C(CNO)(Cl)(O)	C(CClO)(NSS)(O)	O(CCN)	C(CNO)(Cl)(O)	120.3890	0.000	1	120.3890	0.000	1	120.3890	0.000	1	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C-3:N-3:O-1:	C-3:	C-3:H-1:H-1:	C(CHH)(NCC)(O)	O(CCN)	C(CNO)(H)2	C(CHH)(NCC)(O)	O(CCN)	C(CNO)(H)2	111.9730	0.000	1	111.9730	0.000	1	117.1015	52.603	2	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C-3:N-3:O-1:	C-3:	C-3:H-1:H-1:	C(CHH)(NCH)(O)	O(CCN)	C(CNO)(H)2	C(CHH)(NCH)(O)	O(CCN)	C(CNO)(H)2	122.2300	0.000	1	122.2300	0.000	1	117.1015	52.603	2	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C-3:N-3:O-1:	C-3:	C-3:O-1:O-1:	C(COO)(NCH)(O)	O(CCN)	C(CNO)(O)2	C(COO)(NCH)(O)	O(CCN)	C(CNO)(O)2	120.2950	0.000	1	120.2950	0.000	1	119.8708	0.635	6	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C-3:N-3:O-1:	C-3:	C-3:O-1:O-1:	C(COO)(NHH)(O)	O(CCN)	C(CNO)(O)2	C(COO)(NHH)(O)	O(CCN)	C(CNO)(O)2	119.7860	0.860	5	119.7860	0.740	5	119.8708	0.635	6	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	C[6]-3:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(O)	O(CC[6]C)	C(CC[6]O)(H)2	C(C[6]C[6]2)(CHH)(O)	O(CC[6]C)	C(CC[6]O)(H)2	123.7370	0.000	1	123.7370	0.000	1	123.7370	0.000	1	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	N-3:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(NC[6]H)(CHH)(O)	O(CCN)	C(CNO)(H)2	C(NC[6]H)(CHH)(O)	O(CCN)	C(CNO)(H)2	122.4240	0.000	1	122.4240	0.000	1	122.4790	0.010	3	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	N-3:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(NC[6a]H)(CHH)(O)	O(CCN)	C(CNO)(H)2	C(NC[6a]H)(CHH)(O)	O(CCN)	C(CNO)(H)2	122.5065	0.124	2	122.5065	0.015	2	122.4790	0.010	3	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	N-3:C-3:O-1:	C-3:	C-3:O-1:O-1:	C(NC[6a]H)(COO)(O)	O(CCN)	C(CNO)(O)2	C(NC[6a]H)(COO)(O)	O(CCN)	C(CNO)(O)2	121.6395	0.214	2	121.6395	0.046	2	121.6395	0.046	2	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	N[5]-3:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(N[5]C[5]N[5])(CHH)(O)	O(CN[5]C)	C(CN[5]O)(H)2	C(N[5]C[5]N[5])(CHH)(O)	O(CN[5]C)	C(CN[5]O)(H)2	124.1420	0.000	1	124.1420	0.000	1	124.1420	0.000	1	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:1:1:	N[5a]-3:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CHH)(O)	O(CN[5a]C)	C(CN[5a]O)(H)2	C(N[5a]C[5a]N[5a])(CHH)(O)	O(CN[5a]C)	C(CN[5a]O)(H)2	124.9740	0.000	1	124.9740	0.000	1	124.9740	0.000	1	121.1172	7.640	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:C-2:H-1:	C(CCH)2(O)	O(CCC)	C(CCO)(CH)(H)	C(CCH)2(O)	O(CCC)	C(CCO)(CH)(H)	113.5510	0.000	1	113.5510	0.000	1	113.5510	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(CC[5]H)(CHN)(O)	O(CCC)	C(CCO)(NN)(H)	C(CC[5]H)(CHN)(O)	O(CCC)	C(CCO)(NN)(H)	119.2110	0.000	1	119.2110	0.000	1	122.0940	16.623	2	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(CHN)(CNO)(O)	O(CCC)	C(CCO)(NN)(H)	C(CHN)(CNO)(O)	O(CCC)	C(CCO)(NN)(H)	124.9770	0.000	1	124.9770	0.000	1	122.0940	16.623	2	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CCC)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CCC)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	115.7122	0.820	8	115.7122	0.673	8	116.7728	5.224	22	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CCH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CCH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	118.9940	0.752	3	118.9940	0.566	3	116.7728	5.224	22	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CCN)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CCN)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	117.1727	3.093	3	117.1727	9.568	3	116.7728	5.224	22	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CC[5]C)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CC[5]C)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	121.5895	0.213	2	121.5895	0.045	2	116.7728	5.224	22	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CC[6]H)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CC[6]H)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	115.3620	0.642	2	115.3620	0.412	2	116.7728	5.224	22	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CN[6]C)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CN[6]C)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	115.2130	0.099	3	115.2130	0.010	3	116.7728	5.224	22	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CP[5]C)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CP[5]C)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	115.2620	0.000	1	115.2620	0.000	1	116.7728	5.224	22	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:N-3:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(NCH)(O)	O(CCN)	C(CNO)(OC)(O)	C(COO)(NCH)(O)	O(CCN)	C(CNO)(OC)(O)	122.2750	0.311	2	122.2750	0.097	2	121.7560	0.856	3	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C-3:N-3:O-1:	C-3:	C-3:O-2:O-1:	C(COO)(NHH)(O)	O(CCN)	C(CNO)(OH)(O)	C(COO)(NHH)(O)	O(CCN)	C(CNO)(OH)(O)	120.7180	0.000	1	120.7180	0.000	1	121.7560	0.856	3	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5]-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(C[5]N[5]2)(CHN)(O)	O(CC[5]C)	C(CC[5]O)(NO)(H)	C(C[5]N[5]2)(CHN)(O)	O(CC[5]C)	C(CC[5]O)(NO)(H)	122.5340	0.000	1	122.5340	0.000	1	122.5340	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	C(C[5]C[5]2)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	118.0635	0.411	2	118.0635	0.169	2	118.0635	0.169	2	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(C[5a]N[5a]2)(CHN)(O)	O(CC[5a]C)	C(CC[5a]O)(NO)(H)	C(C[5a]N[5a]2)(CHN)(O)	O(CC[5a]C)	C(CC[5a]O)(NO)(H)	122.5660	0.000	1	122.5660	0.000	1	122.5660	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NC)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NC)(O)	117.3480	0.000	1	117.3480	0.000	1	118.6225	3.249	2	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-2:O-1:	C(C[5a]C[5a]O[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NH)(O)	C(C[5a]C[5a]O[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NH)(O)	119.8970	0.000	1	119.8970	0.000	1	118.6225	3.249	2	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	118.8520	0.000	1	118.8520	0.000	1	117.7038	1.419	11	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	117.0063	1.114	3	117.0063	1.241	3	117.7038	1.419	11	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]2)(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a]2)(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	118.9590	0.964	3	118.9590	0.930	3	117.7038	1.419	11	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	116.8393	0.150	3	116.8393	0.022	3	117.7038	1.419	11	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5a]N[5,5a]C[5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(O)	O(CC[5a]C)	C(CC[5a]O)(OC)(O)	117.4760	0.000	1	117.4760	0.000	1	117.7038	1.419	11	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6]-3:C-3:O-1:	C-3:	C-3:C-2:C-1:	C(C[6]C[6]2)(CCC)(O)	O(CC[6]C)	C(CC[6]O)(CS)(C)	C(C[6]C[6]2)(CCC)(O)	O(CC[6]C)	C(CC[6]O)(CS)(C)	119.5580	0.000	1	119.5580	0.000	1	119.5580	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-2:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)(H)	122.4220	0.000	1	122.4220	0.000	1	122.4220	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(C[6a]C[6a]2)(CHN)(O)	O(CC[6a]C)	C(CC[6a]O)(NN)(H)	C(C[6a]C[6a]2)(CHN)(O)	O(CC[6a]C)	C(CC[6a]O)(NN)(H)	120.4720	1.288	2	120.4720	1.660	2	119.6082	1.932	4	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(C[6a]C[6a]2)(CHN)(O)	O(CC[6a]C)	C(CC[6a]O)(NO)(H)	C(C[6a]C[6a]2)(CHN)(O)	O(CC[6a]C)	C(CC[6a]O)(NO)(H)	118.7445	1.073	2	118.7445	1.151	2	119.6082	1.932	4	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-2:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NS)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NS)(O)	117.3800	0.000	1	117.3800	0.000	1	117.3800	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OC)(O)	115.3450	0.000	1	115.3450	0.000	1	117.6952	1.428	14	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OC)(O)	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OC)(O)	118.0421	1.075	9	118.0421	1.156	9	117.6952	1.428	14	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OC[6])(O)	118.6100	0.000	1	118.6100	0.000	1	117.6952	1.428	14	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OH)(O)	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OH)(O)	117.1330	0.682	3	117.1330	0.465	3	117.6952	1.428	14	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:C-2:H-1:	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CNO)(CC)(H)	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CNO)(CC)(H)	122.4990	0.000	1	122.4990	0.000	1	122.4990	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(NC[6a]H)(CHN)(O)	O(CCN)	C(CNO)(NO)(H)	C(NC[6a]H)(CHN)(O)	O(CCN)	C(CNO)(NO)(H)	121.0133	0.834	3	121.0133	0.696	3	121.0133	0.696	3	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[5]Cu)(COO)(O)	O(CCN)	C(CNO)(OCu)(O)	C(NC[5]Cu)(COO)(O)	O(CCN)	C(CNO)(OCu)(O)	119.9390	0.474	2	119.9390	0.224	2	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6]H)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	C(NC[6]H)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	121.5740	0.000	1	121.5740	0.000	1	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6]S)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	C(NC[6]S)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	119.2470	0.000	1	119.2470	0.000	1	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6a]C)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	C(NC[6a]C)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	117.1940	0.000	1	117.1940	0.000	1	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6a]Cu)(COO)(O)	O(CCN)	C(CNO)(OCu)(O)	C(NC[6a]Cu)(COO)(O)	O(CCN)	C(CNO)(OCu)(O)	120.5982	1.037	9	120.5982	1.076	9	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6a]H)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	C(NC[6a]H)(COO)(O)	O(CCN)	C(CNO)(OC)(O)	121.6496	0.687	34	121.6496	0.472	34	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6a]H)(COO)(O)	O(CCN)	C(CNO)(OH)(O)	C(NC[6a]H)(COO)(O)	O(CCN)	C(CNO)(OH)(O)	121.3870	0.000	1	121.3870	0.000	1	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6a]Ni)(COO)(O)	O(CCN)	C(CNO)(ONi)(O)	C(NC[6a]Ni)(COO)(O)	O(CCN)	C(CNO)(ONi)(O)	123.7327	0.664	3	123.7327	0.441	3	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NC[6a]Pd)(COO)(O)	O(CCN)	C(CNO)(OPd)(O)	C(NC[6a]Pd)(COO)(O)	O(CCN)	C(CNO)(OPd)(O)	119.6100	0.760	6	119.6100	0.577	6	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(NCoH)(COO)(O)	O(CCN)	C(CNO)(OCo)(O)	C(NCoH)(COO)(O)	O(CCN)	C(CNO)(OCo)(O)	120.2340	0.000	1	120.2340	0.000	1	121.1838	1.670	59	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N[5]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(N[5]C[5,6a]C[5])(COO)(O)	O(CN[5]C)	C(CN[5]O)(OC)(O)	C(N[5]C[5,6a]C[5])(COO)(O)	O(CN[5]C)	C(CN[5]O)(OC)(O)	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N[6]-3:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(N[6]C[6]2)(CHN)(O)	O(CN[6]C)	C(CN[6]O)(NN)(H)	C(N[6]C[6]2)(CHN)(O)	O(CN[6]C)	C(CN[6]O)(NN)(H)	120.4780	0.380	2	120.4780	0.145	2	120.4780	0.145	2	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:1:	N[6]-3:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(N[6]C[6]2)(COO)(O)	O(CN[6]C)	C(CN[6]O)(OC)(O)	C(N[6]C[6]2)(COO)(O)	O(CN[6]C)	C(CN[6]O)(OC)(O)	117.4860	0.000	1	117.4860	0.000	1	117.4860	0.000	1	119.5589	6.142	133	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C-3:N-3:O-1:	C-3:	C-3:C-2:C-2:	C(CCC)(NHH)(O)	O(CCN)	C(CNO)(CN)2	C(CCC)(NHH)(O)	O(CCN)	C(CNO)(CN)2	120.7109	0.691	22	120.7109	0.477	22	120.7109	0.477	22	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C-3:N-3:O-1:	C-3:	C-3:C-2:N-2:	C(CCN)(NCC)(O)	O(CCN)	C(CNO)(CN)(NO)	C(CCN)(NCC)(O)	O(CCN)	C(CNO)(CN)(NO)	115.2775	0.087	2	115.2775	0.008	2	118.7278	4.814	8	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C-3:N-3:O-1:	C-3:	C-3:C-2:N-2:	C(CCN)(NHH)(O)	O(CCN)	C(CNO)(CN)(NN)	C(CCN)(NHH)(O)	O(CCN)	C(CNO)(CN)(NN)	120.0350	0.000	1	120.0350	0.000	1	118.7278	4.814	8	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C-3:N-3:O-1:	C-3:	C-3:C-2:N-2:	C(CCN)(NHH)(O)	O(CCN)	C(CNO)(CN)(NO)	C(CCN)(NHH)(O)	O(CCN)	C(CNO)(CN)(NO)	119.8464	0.692	5	119.8464	0.479	5	118.7278	4.814	8	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C-3:N-3:O-1:	C-3:	C-3:N-2:S-2:	C(CNS)(NCC)(O)	O(CCN)	C(CNO)(NO)(SC)	C(CNS)(NCC)(O)	O(CCN)	C(CNO)(NO)(SC)	117.4350	0.000	1	117.4350	0.000	1	117.4350	0.000	1	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-2:C-2:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)2	116.9350	0.000	1	116.9350	0.000	1	116.9350	0.000	1	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-2:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)(NN)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)(NN)	117.2840	0.327	2	117.2840	0.107	2	117.7637	0.744	3	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-2:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)(NO)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CN)(NO)	118.7230	0.000	1	118.7230	0.000	1	117.7637	0.744	3	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-2:N-2:	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a])(NO)	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a])(NO)	117.4950	0.000	1	117.4950	0.000	1	117.4950	0.000	1	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:O-2:O-2:	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OCu)2	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OCu)2	117.6477	0.487	14	117.6477	0.237	14	117.7283	0.318	15	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:O-2:O-2:	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OFe)2	C(C[6a]C[6a]2)(COO)(O)	O(CC[6a]C)	C(CC[6a]O)(OFe)2	118.8570	0.000	1	118.8570	0.000	1	117.7283	0.318	15	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	N-3:C-3:O-1:	C-3:	C-3:S-2:N-2:	C(NC[6a]H)(CNS)(O)	O(CCN)	C(CNO)(SNi)(NN)	C(NC[6a]H)(CNS)(O)	O(CCN)	C(CNO)(SNi)(NN)	121.2930	0.000	1	121.2930	0.000	1	121.2930	0.000	1	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:2:	N[6]-3:C-3:O-1:	C-3:	C-3:C-2:N-2:	C(N[6]C[6]2)(CCN)(O)	O(CN[6]C)	C(CN[6]O)(CN)(NO)	C(N[6]C[6]2)(CCN)(O)	O(CN[6]C)	C(CN[6]O)(CN)(NO)	114.5400	0.000	1	114.5400	0.000	1	114.5400	0.000	1	119.1014	3.405	53	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C-3:C-3:O-1:	C-3:	C[6a]-3:N-2:C-3:	C(CC[6a]N)2(O)	O(CCC)	C(C[6a]C[6a]2)(NC[6a])(CCO)	C(CC[6a]N)2(O)	O(CCC)	C(C[6a]C[6a]2)(NC[6a])(CCO)	121.4620	0.844	2	121.4620	0.713	2	121.4620	0.713	2	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:N-2:C-3:	C(CC[6a]N)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(NC[6a])(CNO)	C(CC[6a]N)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(NC[6a])(CNO)	120.2440	0.651	4	120.2440	0.423	4	120.2968	0.641	6	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:N-2:C-3:	C(CC[6a]N)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(NC[6a])(CNO)	C(CC[6a]N)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(NC[6a])(CNO)	121.3770	0.000	1	121.3770	0.000	1	120.2968	0.641	6	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:N-2:C-3:	C(CC[6a]N)(NHH)(O)	O(CCN)	C(C[6a]C[6a]2)(NC[6a])(CNO)	C(CC[6a]N)(NHH)(O)	O(CCN)	C(C[6a]C[6a]2)(NC[6a])(CNO)	119.4280	0.000	1	119.4280	0.000	1	120.2968	0.641	6	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:I-2:C-3:	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]O)(IC[6a])(COO)	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]O)(IC[6a])(COO)	121.7960	0.000	1	121.7960	0.000	1	121.7960	0.000	1	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-2:C-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a])(CCO)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a])(CCO)	119.1540	0.000	1	119.1540	0.000	1	119.1540	0.000	1	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:S-2:C-3:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(SC[5a])(CCH)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(SC[5a])(CCH)	118.3490	0.000	1	118.3490	0.000	1	120.5897	3.813	3	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:S-2:C-3:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(SC[6a])(CHN)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(SC[6a])(CHN)	121.9290	0.000	1	121.9290	0.000	1	120.5897	3.813	3	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:S-2:C-3:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(SC[6a])(CHS)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(SC[6a])(CHS)	121.4910	0.000	1	121.4910	0.000	1	120.5897	3.813	3	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:Se-2:C-3:	C(C[6a]C[6a]2)(CSeC)(O)	O(CC[6a]C)	C(CC[6a]O)(SeC[6a])(CCC)	C(C[6a]C[6a]2)(CSeC)(O)	O(CC[6a]C)	C(CC[6a]O)(SeC[6a])(CCC)	119.8680	0.000	1	119.8680	0.000	1	119.8680	0.000	1	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	N-3:C-3:O-1:	C-3:	N-3:N-2:C-3:	C(NC[6a]H)(CNN)(O)	O(CCN)	C(NC[6a]H)(NC[6a])(CNO)	C(NC[6a]H)(CNN)(O)	O(CCN)	C(NC[6a]H)(NC[6a])(CNO)	121.1128	0.255	4	121.1128	0.065	4	121.1128	0.065	4	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:3:	N[5]-3:C-3:O-1:	C-3:	C-3:S-2:C-3:	C(N[5]C[5]2)(CCS)(O)	O(CN[5]C)	C(CN[5]O)(SC[6a])(CCH)	C(N[5]C[5]2)(CCS)(O)	O(CN[5]C)	C(CN[5]O)(SC[6a])(CCH)	121.9610	0.000	1	121.9610	0.000	1	121.9610	0.000	1	120.7213	1.137	19	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:2:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-2:C-4:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a])(CH3)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a])(CH3)	117.3750	0.000	1	117.3750	0.000	1	117.3750	0.000	1	117.3750	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(Br)	C(CBrC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(Br)	119.8960	0.000	1	119.8960	0.000	1	120.0596	0.360	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(CCO)(O)	O(CCC)	C(CCC)(CCO)(Br)	C(CBrC)(CCO)(O)	O(CCC)	C(CCC)(CCO)(Br)	120.0700	0.000	1	120.0700	0.000	1	120.0596	0.360	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(CCO)(O)	O(CCC)	C(CCH)(CCO)(Br)	C(CBrC)(CCO)(O)	O(CCC)	C(CCH)(CCO)(Br)	121.2340	0.000	1	121.2340	0.000	1	120.0596	0.360	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)2(O)	O(CCC)	C(CCH)(CCO)(Br)	C(CBrC)2(O)	O(CCC)	C(CCH)(CCO)(Br)	120.6330	0.000	1	120.6330	0.000	1	120.0596	0.360	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CC[6]C)(CBrC)(O)	O(CCC)	C(CCH)(CCO)(Br)	C(CC[6]C)(CBrC)(O)	O(CCC)	C(CCH)(CCO)(Br)	119.6290	0.264	3	119.6290	0.070	3	120.0596	0.360	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CC[6a]C)(CBrC)(O)	O(CCC)	C(CCH)(CCO)(Br)	C(CC[6a]C)(CBrC)(O)	O(CCC)	C(CCH)(CCO)(Br)	119.7570	0.000	1	119.7570	0.000	1	120.0596	0.360	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(CCC)(O)	O(CCC)	C(CClC)(CCO)(Cl)	C(CClC)(CCC)(O)	O(CCC)	C(CClC)(CCO)(Cl)	117.6920	0.008	2	117.6920	0.000	2	119.2250	3.486	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(CCH)(O)	O(CCC)	C(CCO)(CHO)(Cl)	C(CClC)(CCH)(O)	O(CCC)	C(CCO)(CHO)(Cl)	120.7580	1.028	2	120.7580	1.057	2	119.2250	3.486	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CBrC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CBrC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	119.1220	0.000	1	119.1220	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CCC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	119.9420	1.825	7	119.9420	3.331	7	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCC)(CCH)(O)	O(CCC)	C(CCO)2(H)	C(CCC)(CCH)(O)	O(CCC)	C(CCO)2(H)	119.7155	0.339	2	119.7155	0.115	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCC)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	C(CCC)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	118.6030	0.000	1	118.6030	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCC)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	C(CCC)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	122.2030	0.000	1	122.2030	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	118.2135	2.845	2	118.2135	8.092	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(H)	119.9921	0.600	20	119.9921	0.360	20	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCN)(O)	O(CCC)	C(CC[6a]C)(CCO)(H)	C(CCH)(CCN)(O)	O(CCC)	C(CC[6a]C)(CCO)(H)	121.4010	0.000	1	121.4010	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCN)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CCH)(CCN)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	123.8770	0.000	1	123.8770	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(H)	120.0876	0.471	20	120.0876	0.221	20	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(O)	O(CCC)	C(CCN)(CCO)(H)	C(CCH)(CCO)(O)	O(CCC)	C(CCN)(CCO)(H)	121.0290	0.000	1	121.0290	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	C(CCH)(CCO)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	123.9650	0.307	2	123.9650	0.094	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CNO)(O)	O(CCC)	C(CCO)(CHN)(H)	C(CCH)(CNO)(O)	O(CCC)	C(CCO)(CHN)(H)	125.7395	0.112	2	125.7395	0.013	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(COO)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CCH)(COO)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	124.9720	0.000	1	124.9720	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(COO)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	C(CCH)(COO)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	126.3905	2.962	2	126.3905	8.774	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CCH)(CCO)(H)	C(CCH)2(O)	O(CCC)	C(CCH)(CCO)(H)	114.4827	8.077	3	114.4827	65.233	3	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CCN)(CCO)(H)	C(CCH)2(O)	O(CCC)	C(CCN)(CCO)(H)	121.5510	0.506	3	121.5510	0.256	3	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CCO)2(H)	C(CCH)2(O)	O(CCC)	C(CCO)2(H)	119.8784	0.803	14	119.8784	0.645	14	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	C(CCH)2(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	121.4472	0.257	4	121.4472	0.066	4	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CC[6]H)(CCO)(H)	C(CCH)2(O)	O(CCC)	C(CC[6]H)(CCO)(H)	122.0220	0.000	1	122.0220	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CC[6a]2)(CCO)(H)	C(CCH)2(O)	O(CCC)	C(CC[6a]2)(CCO)(H)	117.8553	0.869	6	117.8553	0.756	6	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CCH)2(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	120.7295	1.502	90	120.7295	2.256	90	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(O)	O(CCC)	C(CIrH)(CCO)(H)	C(CCH)2(O)	O(CCC)	C(CIrH)(CCO)(H)	120.2875	1.009	2	120.2875	1.018	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[5]C)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CC[5]C)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	119.3405	0.689	2	119.3405	0.475	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6]C)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CC[6]C)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	117.7350	0.000	1	117.7350	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6]H)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CC[6]H)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	115.0530	0.000	2	115.0530	0.000	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6]H)(CCH)(O)	O(CCC)	C(CC[5]C)(CCO)(H)	C(CC[6]H)(CCH)(O)	O(CCC)	C(CC[5]C)(CCO)(H)	118.5042	0.574	8	118.5042	0.329	8	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CClC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CClC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	121.0840	0.110	2	121.0840	0.012	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CN[5]C)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CN[5]C)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	117.1320	0.000	1	117.1320	0.000	1	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CN[6]C)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CN[6]C)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	117.3620	0.769	2	117.3620	0.592	2	120.2761	4.418	205	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:I-1:	C(CCI)(CCO)(O)	O(CCC)	C(CCH)(CCO)(I)	C(CCI)(CCO)(O)	O(CCC)	C(CCH)(CCO)(I)	122.3070	0.000	1	122.3070	0.000	1	122.3070	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-1:	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(O)	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(O)	116.5274	1.964	8	116.5274	3.859	8	116.5274	3.859	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(CCH)(CNO)(O)	O(CCC)	C(CCO)(NCH)(O)	C(CCH)(CNO)(O)	O(CCC)	C(CCO)(NCH)(O)	118.2325	0.008	2	118.2325	0.000	2	118.5346	3.012	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(CCO)(CNO)(O)	O(CCC)	C(CCO)(NCC)(O)	C(CCO)(CNO)(O)	O(CCC)	C(CCO)(NCC)(O)	117.5465	1.804	2	117.5465	3.254	2	118.5346	3.012	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(CHN)(CNO)(O)	O(CCC)	C(CCO)(NCH)(O)	C(CHN)(CNO)(O)	O(CCC)	C(CCO)(NCH)(O)	121.1150	0.000	1	121.1150	0.000	1	118.5346	3.012	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CHN)(O)	O(CCC)	C(C[5]S[5]2)(CCO)(H)	C(CC[5]H)(CHN)(O)	O(CCC)	C(C[5]S[5]2)(CCO)(H)	121.5540	0.000	1	121.5540	0.000	1	121.5540	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCH)(O)	O(CCC)	C(C[6]C[5,6]C[6])(CCO)(H)	C(CC[6]H)(CCH)(O)	O(CCC)	C(C[6]C[5,6]C[6])(CCO)(H)	118.0909	0.749	8	118.0909	0.562	8	120.5639	13.742	12	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCH)(O)	O(CCC)	C(C[6]C[6]2)(CCO)(H)	C(CC[6]H)(CCH)(O)	O(CCC)	C(C[6]C[6]2)(CCO)(H)	125.1810	0.000	2	125.1810	0.000	2	120.5639	13.742	12	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(COO)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(COO)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)(H)	125.8390	0.129	2	125.8390	0.017	2	120.5639	13.742	12	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]C[5])(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]C[5])(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	115.4360	5.798	4	115.4360	33.612	4	116.1067	22.677	7	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCP)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]O)(CCP)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	114.8035	1.433	2	114.8035	2.054	2	116.1067	22.677	7	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CNO)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]O)(CNO)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	121.3960	0.000	1	121.3960	0.000	1	116.1067	22.677	7	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(CC[6a]O)(CNO)(O)	O(CCC)	C(NC[6a]H)(CCO)(O)	C(CC[6a]O)(CNO)(O)	O(CCC)	C(NC[6a]H)(CCO)(O)	122.5010	0.000	1	122.5010	0.000	1	122.5010	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(NCS)(O)	O(CCN)	C(CCH)(CNO)(Br)	C(CBrC)(NCS)(O)	O(CCN)	C(CCH)(CNO)(Br)	121.1110	0.000	1	121.1110	0.000	1	121.1110	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(NCH)(O)	O(CCN)	C(CCO)(CNO)(Cl)	C(CClC)(NCH)(O)	O(CCN)	C(CCO)(CNO)(Cl)	120.0830	0.000	1	120.0830	0.000	1	120.6560	0.657	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:Cl-1:	C(CClC)(NCS)(O)	O(CCN)	C(CCH)(CNO)(Cl)	C(CClC)(NCS)(O)	O(CCN)	C(CCH)(CNO)(Cl)	121.2290	0.000	1	121.2290	0.000	1	120.6560	0.657	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CCH)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CCH)(CNO)(H)	120.1804	0.254	5	120.1804	0.064	5	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CCO)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CCO)(CNO)(H)	117.5010	1.325	3	117.5010	1.756	3	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CC[5]H)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CC[5]H)(CNO)(H)	120.9340	0.000	1	120.9340	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CC[5a]C)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CC[5a]C)(CNO)(H)	118.4720	0.000	1	118.4720	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]C)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]C)(CNO)(H)	121.3140	0.000	1	121.3140	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	121.4053	0.839	3	121.4053	0.704	3	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]N)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]N)(CNO)(H)	119.9280	0.000	1	119.9280	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]O)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CC[6a]O)(CNO)(H)	118.5810	0.004	2	118.5810	0.000	2	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CHH)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CHH)(CNO)(H)	121.5950	0.000	1	121.5950	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCC)(O)	O(CCN)	C(CN[5a]H)(CNO)(H)	C(CCH)(NCC)(O)	O(CCN)	C(CN[5a]H)(CNO)(H)	117.6960	0.000	1	117.6960	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CCH)(CNO)(H)	122.2321	1.599	29	122.2321	2.558	29	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CCO)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CCO)(CNO)(H)	124.5300	0.000	1	124.5300	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CC[6]H)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CC[6]H)(CNO)(H)	122.8955	1.356	2	122.8955	1.837	2	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]2)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]2)(CNO)(H)	129.2510	0.000	1	129.2510	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]C)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]C)(CNO)(H)	122.2820	0.192	3	122.2820	0.037	3	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]Cl)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]Cl)(CNO)(H)	124.4380	0.696	2	124.4380	0.484	2	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	122.7627	0.951	38	122.7627	0.904	38	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]N)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CC[6a]N)(CNO)(H)	119.4960	0.000	1	119.4960	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCH)(O)	O(CCN)	C(CHH)(CNO)(H)	C(CCH)(NCH)(O)	O(CCN)	C(CHH)(CNO)(H)	123.0462	2.328	17	123.0462	5.418	17	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCN)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(CCH)(NCN)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	124.7390	0.000	1	124.7390	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NCS)(O)	O(CCN)	C(CHH)(CNO)(H)	C(CCH)(NCS)(O)	O(CCN)	C(CHH)(CNO)(H)	118.4970	0.000	1	118.4970	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NHH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(CCH)(NHH)(O)	O(CCN)	C(CCH)(CNO)(H)	121.8110	0.000	1	121.8110	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NHH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(CCH)(NHH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	121.5768	1.024	9	121.5768	1.048	9	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NHH)(O)	O(CCN)	C(CHH)(CNO)(H)	C(CCH)(NHH)(O)	O(CCN)	C(CHH)(CNO)(H)	121.6960	0.000	1	121.6960	0.000	1	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NHN)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(CCH)(NHN)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	123.5252	0.557	10	123.5252	0.311	10	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCH)(NHS)(O)	O(CCN)	C(CCH)(CNO)(H)	C(CCH)(NHS)(O)	O(CCN)	C(CCH)(CNO)(H)	123.1515	1.129	2	123.1515	1.275	2	122.2717	3.716	138	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:I-1:	C(CCI)(NCS)(O)	O(CCN)	C(CCH)(CNO)(I)	C(CCI)(NCS)(O)	O(CCN)	C(CCH)(CNO)(I)	123.9680	0.000	1	123.9680	0.000	1	123.9680	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(NCC)(O)	O(CCN)	C(CCO)(CNO)(O)	C(CCO)(NCC)(O)	O(CCN)	C(CCO)(CNO)(O)	117.5925	0.598	2	117.5925	0.357	2	119.9592	5.256	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(NCH)(O)	O(CCN)	C(CCH)(CNO)(O)	C(CCO)(NCH)(O)	O(CCN)	C(CCH)(CNO)(O)	122.1130	0.085	2	122.1130	0.007	2	119.9592	5.256	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:C-3:O-1:	C(CCO)(NCH)(O)	O(CCN)	C(CHN)(CNO)(O)	C(CCO)(NCH)(O)	O(CCN)	C(CHN)(CNO)(O)	120.3850	0.000	1	120.3850	0.000	1	119.9592	5.256	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(NCC)(O)	O(CCN)	C(CNO)(NCC)(O)	C(CNO)(NCC)(O)	O(CCN)	C(CNO)(NCC)(O)	118.3081	1.416	8	118.3081	2.004	8	121.1461	1.429	87	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(NCH)(O)	O(CCN)	C(CNO)(NCH)(O)	C(CNO)(NCH)(O)	O(CCN)	C(CNO)(NCH)(O)	121.3112	0.645	66	121.3112	0.416	66	121.1461	1.429	87	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(NCH)(O)	O(CCN)	C(CNO)(NHH)(O)	C(CNO)(NCH)(O)	O(CCN)	C(CNO)(NHH)(O)	120.6780	0.000	1	120.6780	0.000	1	121.1461	1.429	87	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(NHH)(O)	O(CCN)	C(CNO)(NCH)(O)	C(CNO)(NHH)(O)	O(CCN)	C(CNO)(NCH)(O)	121.2040	0.000	1	121.2040	0.000	1	121.1461	1.429	87	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(NHN)(O)	O(CCN)	C(CNO)(NHN)(O)	C(CNO)(NHN)(O)	O(CCN)	C(CNO)(NHN)(O)	122.2062	0.456	9	122.2062	0.208	9	121.1461	1.429	87	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(NHN)(O)	O(CCN)	C(CNO)(NHO)(O)	C(CNO)(NHN)(O)	O(CCN)	C(CNO)(NHO)(O)	122.4410	0.000	1	122.4410	0.000	1	121.1461	1.429	87	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-1:	C(CNO)(NHO)(O)	O(CCN)	C(CNO)(NHN)(O)	C(CNO)(NHO)(O)	O(CCN)	C(CNO)(NHN)(O)	122.5320	0.000	1	122.5320	0.000	1	121.1461	1.429	87	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C-3:N-3:S-1:	C(CNS)(NCH)(O)	O(CCN)	C(CNO)(NCH)(S)	C(CNS)(NCH)(O)	O(CCN)	C(CNO)(NCH)(S)	120.2070	0.072	2	120.2070	0.005	2	120.2070	0.005	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(NCH)(O)	O(CCN)	C(C[5]C[5,5]O[5])(CNO)(H)	C(CC[5]H)(NCH)(O)	O(CCN)	C(C[5]C[5,5]O[5])(CNO)(H)	123.0530	0.710	2	123.0530	0.504	2	121.9885	1.444	6	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(NHH)(O)	O(CCN)	C(C[5]C[5]N[5])(CNO)(H)	C(CC[5]H)(NHH)(O)	O(CCN)	C(C[5]C[5]N[5])(CNO)(H)	121.4562	1.051	4	121.4562	1.105	4	121.9885	1.444	6	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NCC)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C(CC[5a]O)(NCC)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	118.4835	0.617	2	118.4835	0.381	2	121.6603	2.516	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NCH)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C(CC[5a]O)(NCH)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	121.9755	0.153	2	121.9755	0.024	2	121.6603	2.516	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NCH)(O)	O(CCN)	C(C[5a]C[5a]S[5a])(CNO)(O)	C(CC[5a]O)(NCH)(O)	O(CCN)	C(C[5a]C[5a]S[5a])(CNO)(O)	119.9490	0.000	1	119.9490	0.000	1	121.6603	2.516	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NC[6]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C(CC[5a]O)(NC[6]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	122.1155	0.223	2	122.1155	0.050	2	121.6603	2.516	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C(CC[5a]O)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	122.8150	0.618	4	122.8150	0.383	4	121.6603	2.516	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NHH)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C(CC[5a]O)(NHH)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	122.3550	0.000	1	122.3550	0.000	1	121.6603	2.516	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(NHH)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CNO)(O)	C(CC[5a]O)(NHH)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CNO)(O)	122.0637	1.340	3	122.0637	1.795	3	121.6603	2.516	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6]-3:C-3:Cl-1:	C(CC[6]Cl)(NCC)(O)	O(CCN)	C(C[6]C[6]2)(CNO)(Cl)	C(CC[6]Cl)(NCC)(O)	O(CCN)	C(C[6]C[6]2)(CNO)(Cl)	121.8110	0.000	1	121.8110	0.000	1	121.8110	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(NCC)(O)	O(CCN)	C(C[6]C[6,6a]C[6])(CNO)(H)	C(CC[6]H)(NCC)(O)	O(CCN)	C(C[6]C[6,6a]C[6])(CNO)(H)	118.8610	0.000	1	118.8610	0.000	1	121.6500	6.294	3	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(NCC)(O)	O(CCN)	C(C[6]C[6]O[6])(CNO)(H)	C(CC[6]H)(NCC)(O)	O(CCN)	C(C[6]C[6]O[6])(CNO)(H)	122.3660	0.000	1	122.3660	0.000	1	121.6500	6.294	3	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(NHH)(O)	O(CCN)	C(C[6]C[6]2)(CNO)(H)	C(CC[6]H)(NHH)(O)	O(CCN)	C(C[6]C[6]2)(CNO)(H)	123.7230	0.000	1	123.7230	0.000	1	121.6500	6.294	3	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(NC[5a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(H)	C(CC[6a]H)(NC[5a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(H)	123.8850	0.000	1	123.8850	0.000	1	123.8850	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NCC)(O)	O(CCN)	C(C[6a]C[6a,6a]C[6a])(CNO)(O)	C(CC[6a]O)(NCC)(O)	O(CCN)	C(C[6a]C[6a,6a]C[6a])(CNO)(O)	116.4610	0.000	1	116.4610	0.000	1	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	115.3751	0.601	12	115.3751	0.361	12	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	119.3462	2.221	8	119.3462	4.933	8	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NCS)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NCS)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	116.6330	0.000	1	116.6330	0.000	1	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NC[6]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NC[6]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	118.3860	0.663	2	118.3860	0.440	2	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NC[6a]2)(O)	O(CCN)	C(C[6a]C[6a]N[6a])(CNO)(O)	C(CC[6a]O)(NC[6a]2)(O)	O(CCN)	C(C[6a]C[6a]N[6a])(CNO)(O)	118.6180	0.000	1	118.6180	0.000	1	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	117.8084	0.742	7	117.8084	0.551	7	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	121.6643	1.154	6	121.6643	1.331	6	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NHN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NHN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	122.6100	0.000	1	122.6100	0.000	1	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(NPdN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(CC[6a]O)(NPdN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	120.9410	0.000	1	120.9410	0.000	1	118.1488	6.688	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	N-3:C-3:O-1:	C(CNO)(NCH)(O)	O(CCN)	C(NC[6a]H)(CNO)(O)	C(CNO)(NCH)(O)	O(CCN)	C(NC[6a]H)(CNO)(O)	120.8247	1.063	6	120.8247	1.130	6	120.8247	1.130	6	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	N[5]-3:C-3:O-1:	C(CN[5]O)(NCC)(O)	O(CCN)	C(N[5]C[5,6a]C[5])(CNO)(O)	C(CN[5]O)(NCC)(O)	O(CCN)	C(N[5]C[5,6a]C[5])(CNO)(O)	120.1720	0.000	1	120.1720	0.000	1	118.0840	8.719	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	N[5]-3:C-3:O-1:	C(CN[5]O)(NCC)(O)	O(CCN)	C(N[5]C[5]2)(CNO)(O)	C(CN[5]O)(NCC)(O)	O(CCN)	C(N[5]C[5]2)(CNO)(O)	115.9960	0.000	1	115.9960	0.000	1	118.0840	8.719	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C-3:N-3:O-1:	C-3:	N[6]-3:C-3:S-1:	C(CN[6]S)(NCH)(O)	O(CCN)	C(N[6]C[6]2)(CNO)(S)	C(CN[6]S)(NCH)(O)	O(CCN)	C(N[6]C[6]2)(CNO)(S)	120.9580	0.000	1	120.9580	0.000	1	120.9580	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5,6]C[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	121.2990	0.000	1	121.2990	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCC)(H)	C(C[5]C[5]2)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCC)(H)	118.9760	0.000	1	118.9760	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	120.6300	0.000	1	120.6300	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]2)(CC[5]O)(H)	120.2110	0.000	1	120.2110	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]N[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	126.3580	0.000	1	126.3580	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]O[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]O[5])(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	123.8050	0.000	1	123.8050	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]Cl[5]C[5])(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	C(C[5]Cl[5]C[5])(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	121.0000	0.000	1	121.0000	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]N[5]2)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]N[5]2)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	124.3280	0.000	1	124.3280	0.000	1	122.0759	6.191	8	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C[5]-3:C-3:O-1:	C(C[5]N[5]2)(CC[5]O)(O)	O(CC[5]C)	C(C[5]N[5]2)(CC[5]O)(O)	C(C[5]N[5]2)(CC[5]O)(O)	O(CC[5]C)	C(C[5]N[5]2)(CC[5]O)(O)	116.2200	0.308	4	116.2200	0.095	4	116.2200	0.095	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(O)	O(CC[5]C)	C(C[6]C[6,6a]N[6])(CC[5]O)(H)	C(C[5]C[5]2)(CC[6]H)(O)	O(CC[5]C)	C(C[6]C[6,6a]N[6])(CC[5]O)(H)	121.7190	0.000	1	121.7190	0.000	1	121.7190	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	N-3:C-3:H-1:	C(C[5]N[5]O[5])(CHN)(O)	O(CC[5]C)	C(NC[6a]Co)(CC[5]O)(H)	C(C[5]N[5]O[5])(CHN)(O)	O(CC[5]C)	C(NC[6a]Co)(CC[5]O)(H)	119.6135	0.372	4	119.6135	0.138	4	119.6135	0.138	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(C[5]C[5]2)(CNO)(O)	O(CC[5]C)	C(NC[6a]H)(CC[5]O)(O)	C(C[5]C[5]2)(CNO)(O)	O(CC[5]C)	C(NC[6a]H)(CC[5]O)(O)	115.1060	0.000	1	115.1060	0.000	1	115.1060	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(C[5a]C[5a]N[5a])(CBrC)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(Br)	C(C[5a]C[5a]N[5a])(CBrC)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(Br)	122.8240	0.000	1	122.8240	0.000	1	122.8240	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	121.4695	0.691	2	121.4695	0.477	2	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCC)(H)	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCC)(H)	119.8590	0.000	1	119.8590	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCN)(H)	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCN)(H)	121.3410	0.943	5	121.3410	0.889	5	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCO)(H)	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCO)(H)	117.9440	0.000	1	117.9440	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	121.1703	0.731	15	121.1703	0.535	15	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]N)(H)	C(C[5a]C[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]N)(H)	122.8050	0.000	1	122.8050	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(H)	121.6340	1.363	2	121.6340	1.859	2	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]C)(H)	124.4550	0.000	1	124.4550	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	122.2835	0.868	15	122.2835	0.754	15	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]O)(H)	121.5560	0.000	1	121.5560	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)2(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)2(H)	120.2900	0.000	1	120.2900	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]H)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]H)(CC[5a]O)(H)	122.2250	0.024	2	122.2250	0.001	2	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	122.8574	0.689	9	122.8574	0.474	9	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]O)(H)	122.3110	0.244	4	122.3110	0.060	4	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]S)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]S)(H)	122.5415	0.155	4	122.5415	0.024	4	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CSS)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CSS)(H)	130.9640	0.000	1	130.9640	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]H)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]H)(CC[5a]O)(H)	122.9610	0.000	1	122.9610	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(H)	122.4810	0.000	1	122.4810	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCS)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CCS)(H)	121.5640	0.353	3	121.5640	0.124	3	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	122.2896	0.810	51	122.2896	0.655	51	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]O)(H)	121.5160	0.000	1	121.5160	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CHN)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CHN)(H)	123.7340	0.356	3	123.7340	0.126	3	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CSS)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CSS)(H)	125.7030	0.000	1	125.7030	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	120.4415	0.090	2	120.4415	0.008	2	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CSS)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CSS)(H)	121.0140	0.000	1	121.0140	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]N[5a]2)(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	122.6390	0.071	2	122.6390	0.005	2	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]N[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(H)	124.2540	0.000	1	124.2540	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CHN)(H)	C(C[5a]N[5a]S[5a])(CCH)(O)	O(CC[5a]C)	C(CC[5a]O)(CHN)(H)	125.7660	0.000	1	125.7660	0.000	1	122.2157	1.848	133	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NCC)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NCC)(O)	117.7795	1.331	2	117.7795	1.773	2	118.2645	0.591	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NCH)(O)	118.6405	0.207	2	118.6405	0.043	2	118.2645	0.591	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NC[6]H)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NC[6]H)(O)	117.8910	0.757	2	117.8910	0.572	2	118.2645	0.591	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NC[6a]H)(O)	117.9922	0.237	4	117.9922	0.056	4	118.2645	0.591	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NHH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NHH)(O)	117.0760	0.000	1	117.0760	0.000	1	118.2645	0.591	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]O[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NHH)(O)	C(C[5a]C[5a]O[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NHH)(O)	119.1910	0.300	3	119.1910	0.090	3	118.2645	0.591	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]S[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NCH)(O)	C(C[5a]C[5a]S[5a])(CNO)(O)	O(CC[5a]C)	C(CC[5a]O)(NCH)(O)	118.7280	0.000	1	118.7280	0.000	1	118.2645	0.591	15	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	O(CC[5a]C)	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	O(CC[5a]C)	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	122.4570	0.000	1	122.4570	0.000	1	122.2705	0.070	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	O(CC[5a]C)	C(C[5]C[5]S[5])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	O(CC[5a]C)	C(C[5]C[5]S[5])(CC[5a]O)(H)	122.0840	0.000	1	122.0840	0.000	1	122.2705	0.070	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	121.8960	0.000	1	121.8960	0.000	1	121.8960	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	116.8340	0.000	1	116.8340	0.000	1	118.1324	2.561	16	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	120.0695	1.108	2	120.0695	1.228	2	118.1324	2.561	16	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	117.9342	1.513	13	117.9342	2.290	13	118.1324	2.561	16	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(O)	117.3960	0.870	2	117.3960	0.756	2	117.2920	3.341	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(O)	116.3910	0.000	1	116.3910	0.000	1	117.2920	3.341	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(O)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(O)	115.2370	0.000	1	115.2370	0.000	1	117.2920	3.341	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a,6a]C[6a])(CC[5a]O)(O)	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	O(CC[5a]C)	C(C[6a]C[6a,6a]C[6a])(CC[5a]O)(O)	120.0400	0.000	1	120.0400	0.000	1	117.2920	3.341	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	N[5]-3:C-3:Se-1:	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	O(CC[5a]C)	C(N[5]C[5]2)(CC[5a]O)(Se)	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	O(CC[5a]C)	C(N[5]C[5]2)(CC[5a]O)(Se)	120.1270	0.000	1	120.1270	0.000	1	120.1270	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[5a]-3:C-3:O-1:	C-3:	N[6]-3:C-3:Se-1:	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	O(CC[5a]C)	C(N[6]C[6]2)(CC[5a]O)(Se)	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	O(CC[5a]C)	C(N[6]C[6]2)(CC[5a]O)(Se)	119.1210	0.000	1	119.1210	0.000	1	119.1210	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CCC)(H)	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CCC)(H)	118.6700	0.000	1	118.6700	0.000	1	121.9449	4.985	11	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CHN)(H)	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CHN)(H)	124.8430	0.000	1	124.8430	0.000	1	121.9449	4.985	11	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6a]H)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6a]H)(CC[6]O)(H)	121.6987	2.124	7	121.6987	4.511	7	121.9449	4.985	11	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6a]O)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(O)	O(CC[6]C)	C(CC[6a]O)(CC[6]O)(H)	123.7110	0.000	1	123.7110	0.000	1	121.9449	4.985	11	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CPdN)(H)	C(C[6]C[6]N[6])(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CPdN)(H)	122.2790	0.000	1	122.2790	0.000	1	121.9449	4.985	11	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:O-1:	C-3:	C[6]-3:C-3:O-1:	C(C[6]C[6]2)(CC[6]O)(O)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(O)	C(C[6]C[6]2)(CC[6]O)(O)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(O)	116.4175	0.619	2	116.4175	0.383	2	116.4175	0.383	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(Br)	C(C[6a]C[6a]2)(CBrC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(Br)	121.6684	1.050	8	121.6684	1.103	8	121.2964	2.210	9	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(Br)	C(C[6a]C[6a]2)(CBrC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(Br)	118.3210	0.000	1	118.3210	0.000	1	121.2964	2.210	9	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(Cl)	C(C[6a]C[6a]2)(CClC)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(Cl)	119.2165	1.471	2	119.2165	2.165	2	119.0720	2.174	9	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(Cl)	C(C[6a]C[6a]2)(CClC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(Cl)	120.4850	0.116	3	120.4850	0.013	3	119.0720	2.174	9	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(O)	O(CC[6a]C)	C(CC[6a]O)(CClC)(Cl)	C(C[6a]C[6a]2)(CClC)(O)	O(CC[6a]C)	C(CC[6a]O)(CClC)(Cl)	117.9400	1.161	4	117.9400	1.348	4	119.0720	2.174	9	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:F-1:	C(C[6a]C[6a]2)(CCF)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(F)	C(C[6a]C[6a]2)(CCF)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(F)	119.9250	0.000	1	119.9250	0.000	1	118.8063	0.607	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:F-1:	C(C[6a]C[6a]2)(CCF)(O)	O(CC[6a]C)	C(CC[6a]O)(CFH)(F)	C(C[6a]C[6a]2)(CCF)(O)	O(CC[6a]C)	C(CC[6a]O)(CFH)(F)	118.5360	0.000	1	118.5360	0.000	1	118.8063	0.607	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:F-1:	C(C[6a]C[6a]2)(CCF)(O)	O(CC[6a]C)	C(CC[6a]O)2(F)	C(C[6a]C[6a]2)(CCF)(O)	O(CC[6a]C)	C(CC[6a]O)2(F)	118.3820	0.368	2	118.3820	0.135	2	118.8063	0.607	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	118.0008	0.679	6	118.0008	0.461	6	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	120.8338	0.554	12	120.8338	0.307	12	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]H)(H)	C(C[6a]C[6a,6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]H)(H)	121.5330	0.000	1	121.5330	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(H)	C(C[6a]C[6a,6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(H)	126.5640	0.615	2	126.5640	0.378	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(H)	121.4980	0.000	1	121.4980	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	120.2095	0.606	2	120.2095	0.367	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[3]O)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[3]O)(H)	120.5520	0.000	1	120.5520	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(H)	120.5180	0.000	1	120.5180	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CB[5x3,5x5,20x6]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CB[5x3,5x5,20x6]H)(CC[6a]O)(H)	119.2521	1.618	7	119.2521	2.617	7	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[5a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[5a]C)(CC[6a]O)(H)	118.7160	1.162	2	118.7160	1.351	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]O)(H)	120.4060	0.000	1	120.4060	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(H)	120.9549	1.086	56	120.9549	1.179	56	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6,6]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6,6]H)(CC[6a]O)(H)	120.9520	0.000	1	120.9520	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]2)(CC[6a]O)(H)	119.9300	0.000	1	119.9300	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(H)	120.3080	0.000	1	120.3080	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)(H)	120.4258	3.137	11	120.4258	9.843	11	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]Cl)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]Cl)(CC[6a]O)(H)	123.1105	1.954	2	123.1105	3.817	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	120.7221	1.326	535	120.7221	1.758	535	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(H)	122.3100	1.122	14	122.3100	1.258	14	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCC)(H)	119.9980	1.602	7	119.9980	2.566	7	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(H)	120.3825	1.033	29	120.3825	1.067	29	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)(H)	122.5707	0.885	26	122.5707	0.783	26	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(H)	120.3789	1.003	21	120.3789	1.006	21	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCS)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCS)(H)	119.9635	0.983	6	119.9635	0.966	6	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[5]C)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[5]C)(H)	119.2705	4.590	2	119.2705	21.067	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[5]H)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[5]H)(H)	120.6090	0.794	8	120.6090	0.630	8	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]C)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]C)(H)	119.3490	0.867	2	119.3490	0.752	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]H)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]H)(H)	120.8463	0.887	3	120.8463	0.786	3	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]N)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]N)(H)	123.2825	0.721	2	123.2825	0.519	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]O)(H)	124.1480	0.000	1	124.1480	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6a]S)(H)	119.9710	1.445	3	119.9710	2.087	3	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CClC)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CClC)(H)	121.4790	0.000	2	121.4790	0.000	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(H)	121.8454	1.367	10	121.8454	1.868	10	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CNN)(H)	124.5875	0.028	2	124.5875	0.001	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(H)	124.3319	1.551	10	124.3319	2.406	10	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSiH)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CSiH)(H)	121.6370	0.000	1	121.6370	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)2(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)2(H)	120.8918	2.200	64	120.8918	4.838	64	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]Si)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(O)	O(CC[6a]C)	C(CC[6a]Si)(CC[6a]O)(H)	117.9730	0.000	1	117.9730	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(H)	122.8042	0.813	10	122.8042	0.661	10	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(H)	121.8375	0.013	2	121.8375	0.000	2	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[5]H)(H)	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[5]H)(H)	122.7957	0.279	3	122.7957	0.078	3	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(H)	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(H)	124.5580	0.000	1	124.5580	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)2(H)	C(C[6a]C[6a]N[6a])(CCH)(O)	O(CC[6a]C)	C(CC[6a]O)2(H)	121.9310	0.000	1	121.9310	0.000	1	120.8817	2.497	874	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:I-1:	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]2)(CC[6a]O)(I)	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]2)(CC[6a]O)(I)	120.8040	0.000	1	120.8040	0.000	1	118.8533	3.747	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:I-1:	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]N[5a])(CC[6a]O)(I)	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]N[5a])(CC[6a]O)(I)	118.0200	2.442	2	118.0200	5.965	2	118.8533	3.747	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:I-1:	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]O)(CCI)(I)	C(C[6a]C[6a]2)(CCI)(O)	O(CC[6a]C)	C(CC[6a]O)(CCI)(I)	118.5690	0.000	1	118.5690	0.000	1	118.8533	3.747	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(O)	119.2675	3.083	4	119.2675	9.505	4	118.6241	5.756	7	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CCP)(O)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CCP)(O)	118.3120	0.611	2	118.3120	0.373	2	118.6241	5.756	7	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CNO)(O)	116.6750	0.000	1	116.6750	0.000	1	118.6241	5.756	7	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CHN)(O)	O(CC[6a]C)	C(CC[6a]O)(NPtO)(H)	C(C[6a]C[6a]2)(CHN)(O)	O(CC[6a]C)	C(CC[6a]O)(NPtO)(H)	117.0310	0.000	1	117.0310	0.000	1	117.0310	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(O)	115.7620	0.000	1	115.7620	0.000	1	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(O)	118.5429	1.110	12	118.5429	1.232	12	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCH)(O)	117.2591	1.358	8	117.2591	1.845	8	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCS)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NCS)(O)	118.1180	0.000	1	118.1180	0.000	1	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6]H)(O)	119.3500	1.776	2	119.3500	3.155	2	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]C)(O)	117.9406	1.356	7	117.9406	1.838	7	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(O)	118.5050	1.112	6	118.5050	1.236	6	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NHN)(O)	115.2140	0.000	1	115.2140	0.000	1	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NPdN)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NPdN)(O)	117.8210	0.000	1	117.8210	0.000	1	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[6a]C[6a]N[6a])(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]2)(O)	119.9570	0.000	1	119.9570	0.000	1	118.0694	1.959	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:Se-1:	C(C[6a]C[6a]2)(CSeN)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(Se)	C(C[6a]C[6a]2)(CSeN)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(Se)	118.2053	1.308	4	118.2053	1.711	4	118.7714	2.886	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:Se-1:	C(C[6a]C[6a]N[6a])(CSeN)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(Se)	C(C[6a]C[6a]N[6a])(CSeN)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(Se)	121.0360	0.000	1	121.0360	0.000	1	118.7714	2.886	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:P-3:H-1:	C(C[6a]C[6a]2)(CHP)(O)	O(CC[6a]C)	C(CC[6a]O)(PC[6a]2)(H)	C(C[6a]C[6a]2)(CHP)(O)	O(CC[6a]C)	C(CC[6a]O)(PC[6a]2)(H)	122.1207	0.518	3	122.1207	0.268	3	122.1207	0.268	3	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6]C[5])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6]C[5])(CC[6a]O)(H)	122.4390	0.000	1	122.4390	0.000	1	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6a]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6a]2)(CC[6a]O)(H)	121.7240	0.000	1	121.7240	0.000	1	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	121.3222	0.781	12	121.3222	0.610	12	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6a]N[5])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5,6a]N[5])(CC[6a]O)(H)	121.2930	0.000	1	121.2930	0.000	1	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5]2)(CC[6a]O)(H)	120.2740	0.000	1	120.2740	0.000	1	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5]N[5])(CC[6a]O)(H)	123.2284	1.659	5	123.2284	2.753	5	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5]S[5])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]C[5]S[5])(CC[6a]O)(H)	118.0078	2.792	4	118.0078	7.794	4	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(H)	123.7668	0.424	4	123.7668	0.180	4	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]N[5]O[5])(CC[6a]O)(H)	122.8722	0.765	6	122.8722	0.585	6	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5]H)(O)	O(CC[6a]C)	C(C[5]N[5]S[5])(CC[6a]O)(H)	122.1655	1.227	8	122.1655	1.505	8	121.8463	3.617	43	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]H)(O)	O(CC[6a]C)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[5a]H)(O)	O(CC[6a]C)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.5670	3.941	2	120.5670	15.535	2	120.5670	15.535	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	C(C[6a]C[6a,6a]C[6a])(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	114.6550	0.000	1	114.6550	0.000	1	117.5344	3.128	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	118.5815	0.620	2	118.5815	0.385	2	117.5344	3.128	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	118.7440	0.000	1	118.7440	0.000	1	117.5344	3.128	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[5a]O)(O)	O(CC[6a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	117.1100	0.000	1	117.1100	0.000	1	117.5344	3.128	5	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6,6a]N[6])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6,6a]N[6])(CC[6a]O)(H)	124.2043	0.215	3	124.2043	0.046	3	122.4518	1.655	24	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6,6a]S[6])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6,6a]S[6])(CC[6a]O)(H)	121.0980	0.000	1	121.0980	0.000	1	122.4518	1.655	24	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)(H)	122.5920	0.584	13	122.5920	0.341	13	122.4518	1.655	24	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6]S[6])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]C[6]S[6])(CC[6a]O)(H)	120.6367	0.694	4	120.6367	0.482	4	122.4518	1.655	24	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]N[5a,6]S[6])(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]N[5a,6]S[6])(CC[6a]O)(H)	121.8735	0.185	2	121.8735	0.034	2	122.4518	1.655	24	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]N[6]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]H)(O)	O(CC[6a]C)	C(C[6]N[6]2)(CC[6a]O)(H)	125.1430	0.000	1	125.1430	0.000	1	122.4518	1.655	24	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	124.1840	0.000	1	124.1840	0.000	1	117.1581	2.183	55	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	118.7765	1.073	2	118.7765	1.151	2	117.1581	2.183	55	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(O)	114.2080	0.000	1	114.2080	0.000	1	117.1581	2.183	55	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CC[6a]O)(O)	118.0685	0.302	2	118.0685	0.091	2	117.1581	2.183	55	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	116.9168	0.990	47	116.9168	0.979	47	117.1581	2.183	55	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]O)(O)	117.3990	0.000	1	117.3990	0.000	1	117.1581	2.183	55	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(O)	119.1230	0.000	1	119.1230	0.000	1	117.1581	2.183	55	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(NC[6a]C[6])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CNO)(O)	O(CC[6a]C)	C(NC[6a]C[6])(CC[6a]O)(O)	119.6670	0.000	1	119.6670	0.000	1	119.6670	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	N[5]-3:C-3:O-1:	C(C[6a]C[6a]2)(CN[5]O)(O)	O(CC[6a]C)	C(N[5]C[5]2)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CN[5]O)(O)	O(CC[6a]C)	C(N[5]C[5]2)(CC[6a]O)(O)	114.8055	0.235	2	114.8055	0.055	2	114.8055	0.055	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	N[6]-3:C-3:Br-1:	C(C[6a]C[6a]2)(CN[6]Br)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(Br)	C(C[6a]C[6a]2)(CN[6]Br)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(Br)	118.8645	0.018	2	118.8645	0.000	2	118.8645	0.000	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	N[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CN[6]H)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CN[6]H)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(H)	129.2030	0.000	1	129.2030	0.000	1	129.2030	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	N[6]-3:C-3:O-1:	C(C[6a]C[6a]2)(CN[6]O)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CN[6]O)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(O)	118.5807	0.698	4	118.5807	0.488	4	118.5807	0.488	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:O-1:	C-3:	N[6]-3:C-3:S-1:	C(C[6a]C[6a]2)(CN[6]S)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(S)	C(C[6a]C[6a]2)(CN[6]S)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(S)	118.6883	0.294	3	118.6883	0.087	3	118.6883	0.087	3	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(NC[6a]C)(CBrC)(O)	O(CCN)	C(CBrC)(CNO)(Br)	C(NC[6a]C)(CBrC)(O)	O(CCN)	C(CBrC)(CNO)(Br)	119.8930	0.000	1	119.8930	0.000	1	119.8930	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:F-1:	C(NC[6a]2)(CCF)(O)	O(CCN)	C(CC[6a]C)(CNO)(F)	C(NC[6a]2)(CCF)(O)	O(CCN)	C(CC[6a]C)(CNO)(F)	119.1170	0.000	1	119.1170	0.000	1	119.1170	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[3]C)(CCH)(O)	O(CCN)	C(CC[5a]H)(CNO)(H)	C(NC[3]C)(CCH)(O)	O(CCN)	C(CC[5a]H)(CNO)(H)	121.4813	0.549	4	121.4813	0.302	4	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[5a]H)(CCH)(O)	O(CCN)	C(CC[6a]2)(CNO)(H)	C(NC[5a]H)(CCH)(O)	O(CCN)	C(CC[6a]2)(CNO)(H)	118.5500	0.000	1	118.5500	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[5a]H)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(NC[5a]H)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	124.2300	0.437	2	124.2300	0.191	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[5a]S)(CCH)(O)	O(CCN)	C(CC[6a]C)(CNO)(H)	C(NC[5a]S)(CCH)(O)	O(CCN)	C(CC[6a]C)(CNO)(H)	123.8850	0.000	1	123.8850	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6]2)(CCH)(O)	O(CCN)	C(CClC)(CNO)(H)	C(NC[6]2)(CCH)(O)	O(CCN)	C(CClC)(CNO)(H)	117.3460	0.000	1	117.3460	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6]C)(CCH)(O)	O(CCN)	C(CC[6a]N)(CNO)(H)	C(NC[6]C)(CCH)(O)	O(CCN)	C(CC[6a]N)(CNO)(H)	123.9680	0.000	1	123.9680	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6]H)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(NC[6]H)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	121.7024	2.794	7	121.7024	7.807	7	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6]H)(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	C(NC[6]H)(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	122.5875	0.183	2	122.5875	0.034	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6]N)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(NC[6]N)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	125.3317	0.534	4	125.3317	0.285	4	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6]N)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(NC[6]N)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	124.5325	0.172	2	124.5325	0.030	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	122.9235	0.496	2	122.9235	0.246	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CCO)(CNO)(H)	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CCO)(CNO)(H)	119.1150	0.000	1	119.1150	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]2)(CNO)(H)	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]2)(CNO)(H)	119.4260	0.000	1	119.4260	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	121.5674	0.315	5	121.5674	0.099	5	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]O)(CNO)(H)	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]O)(CNO)(H)	118.3030	0.000	1	118.3030	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]S)(CNO)(H)	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CC[6a]S)(CNO)(H)	120.9980	0.000	1	120.9980	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	C(NC[6a]C)(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	120.1020	0.000	1	120.1020	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]C[6])(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	C(NC[6a]C[6])(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	121.5370	0.912	2	121.5370	0.832	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CCC)(CNO)(H)	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CCC)(CNO)(H)	125.5860	0.000	1	125.5860	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	122.9998	1.302	43	122.9998	1.696	43	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	123.3878	1.810	13	123.3878	3.278	13	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CHH)(CNO)(H)	121.9930	0.017	2	121.9930	0.000	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CSiH)(CNO)(H)	C(NC[6a]H)(CCH)(O)	O(CCN)	C(CSiH)(CNO)(H)	122.0685	0.144	2	122.0685	0.021	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]N)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	C(NC[6a]N)(CCH)(O)	O(CCN)	C(CCH)(CNO)(H)	123.0070	0.055	2	123.0070	0.003	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]N)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	C(NC[6a]N)(CCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(H)	123.0060	0.239	2	123.0060	0.057	2	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(NC[6a]S)(CCH)(O)	O(CCN)	C(CCO)(CNO)(H)	C(NC[6a]S)(CCH)(O)	O(CCN)	C(CCO)(CNO)(H)	125.2490	0.000	1	125.2490	0.000	1	122.7080	3.372	105	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:C-3:O-1:	C(NC[6a]H)(CCO)(O)	O(CCN)	C(CC[6a]O)(CNO)(O)	C(NC[6a]H)(CCO)(O)	O(CCN)	C(CC[6a]O)(CNO)(O)	120.4660	0.000	1	120.4660	0.000	1	120.4660	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(NC[6a]H)(CNO)(O)	O(CCN)	C(CNO)(NCH)(O)	C(NC[6a]H)(CNO)(O)	O(CCN)	C(CNO)(NCH)(O)	121.5900	0.752	6	121.5900	0.565	6	121.5900	0.565	6	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(NC[6a]H)(CC[5]H)(O)	O(CCN)	C(C[5]N[5]S[5])(CNO)(H)	C(NC[6a]H)(CC[5]H)(O)	O(CCN)	C(C[5]N[5]S[5])(CNO)(H)	121.9450	0.000	1	121.9450	0.000	1	121.9450	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C[5]-3:C-3:O-1:	C(NC[6a]H)(CC[5]O)(O)	O(CCN)	C(C[5]C[5]2)(CNO)(O)	C(NC[6a]H)(CC[5]O)(O)	O(CCN)	C(C[5]C[5]2)(CNO)(O)	121.2020	0.000	1	121.2020	0.000	1	121.2020	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(NC[6a]C[6])(CC[6a]O)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	C(NC[6a]C[6])(CC[6a]O)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(O)	116.2060	0.000	1	116.2060	0.000	1	116.2060	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6]Cu)(CNO)(O)	O(CCN)	C(NC[6a]Cu)(CNO)(O)	C(NC[6]Cu)(CNO)(O)	O(CCN)	C(NC[6a]Cu)(CNO)(O)	118.1240	0.000	1	118.1240	0.000	1	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6]H)(CNO)(O)	O(CCN)	C(NC[6]H)(CNO)(O)	C(NC[6]H)(CNO)(O)	O(CCN)	C(NC[6]H)(CNO)(O)	121.7930	0.617	5	121.7930	0.381	5	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]C)(CNO)(O)	O(CCN)	C(NC[6a]C)(CNO)(O)	C(NC[6a]C)(CNO)(O)	O(CCN)	C(NC[6a]C)(CNO)(O)	119.6068	0.387	4	119.6068	0.150	4	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]Co)(CNO)(O)	O(CCN)	C(NC[6a]Co)(CNO)(O)	C(NC[6a]Co)(CNO)(O)	O(CCN)	C(NC[6a]Co)(CNO)(O)	119.5992	1.626	4	119.5992	2.644	4	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]Cu)(CNO)(O)	O(CCN)	C(NC[6]Cu)(CNO)(O)	C(NC[6a]Cu)(CNO)(O)	O(CCN)	C(NC[6]Cu)(CNO)(O)	117.9430	0.000	1	117.9430	0.000	1	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]Cu)(CNO)(O)	O(CCN)	C(NC[6a]Cu)(CNO)(O)	C(NC[6a]Cu)(CNO)(O)	O(CCN)	C(NC[6a]Cu)(CNO)(O)	117.8910	0.253	2	117.8910	0.064	2	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]Cu)(CNO)(O)	O(CCN)	C(NCuC)(CNO)(O)	C(NC[6a]Cu)(CNO)(O)	O(CCN)	C(NCuC)(CNO)(O)	120.7355	0.371	4	120.7355	0.137	4	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]H)(CNO)(O)	O(CCN)	C(NC[6a]H)(CNO)(O)	C(NC[6a]H)(CNO)(O)	O(CCN)	C(NC[6a]H)(CNO)(O)	121.2119	0.584	36	121.2119	0.341	36	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]Ni)(CNO)(O)	O(CCN)	C(NC[6a]Ni)(CNO)(O)	C(NC[6a]Ni)(CNO)(O)	O(CCN)	C(NC[6a]Ni)(CNO)(O)	119.3995	0.812	12	119.3995	0.659	12	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NC[6a]Ni)(CNO)(O)	O(CCN)	C(NNiC)(CNO)(O)	C(NC[6a]Ni)(CNO)(O)	O(CCN)	C(NNiC)(CNO)(O)	121.5496	0.741	7	121.5496	0.549	7	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NCuC)(CNO)(O)	O(CCN)	C(NC[6a]Cu)(CNO)(O)	C(NCuC)(CNO)(O)	O(CCN)	C(NC[6a]Cu)(CNO)(O)	118.5765	0.314	4	118.5765	0.099	4	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NNiC)(CNO)(O)	O(CCN)	C(NC[6a]Ni)(CNO)(O)	C(NNiC)(CNO)(O)	O(CCN)	C(NC[6a]Ni)(CNO)(O)	118.8527	0.672	7	118.8527	0.452	7	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NNiC)(CNO)(O)	O(CCN)	C(NNiC)(CNO)(O)	C(NNiC)(CNO)(O)	O(CCN)	C(NNiC)(CNO)(O)	121.1967	0.360	4	121.1967	0.130	4	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(NNiO)(CNO)(O)	O(CCN)	C(NNiO)(CNO)(O)	C(NNiO)(CNO)(O)	O(CCN)	C(NNiO)(CNO)(O)	121.0455	0.104	2	121.0455	0.011	2	120.4409	1.669	93	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N-3:C-3:O-1:	C-3:	N-3:C-3:S-1:	C(NC[6a]H)(CNS)(O)	O(CCN)	C(NC[6a]H)(CNO)(S)	C(NC[6a]H)(CNS)(O)	O(CCN)	C(NC[6a]H)(CNO)(S)	119.3220	0.000	1	119.3220	0.000	1	119.3220	0.000	1	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(N[5]C[5,6a]C[5])(CBrC)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(Br)	C(N[5]C[5,6a]C[5])(CBrC)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(Br)	121.3350	0.000	1	121.3350	0.000	1	121.7715	0.381	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(N[5]C[5]2)(CBrC)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(Br)	C(N[5]C[5]2)(CBrC)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(Br)	122.2080	0.000	1	122.2080	0.000	1	121.7715	0.381	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,5,6]S[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5,5,6]S[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	123.9700	0.000	1	123.9700	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,5]S[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(H)	C(N[5]C[5,5]S[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(H)	122.4170	0.483	5	122.4170	0.234	5	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6]2)(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5,6]2)(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	122.3860	0.000	1	122.3860	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6]C[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5,6]C[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	121.3920	0.255	2	121.3920	0.065	2	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	121.8630	0.000	1	121.8630	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CBrC)(H)	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CBrC)(H)	117.7290	0.093	2	117.7290	0.009	2	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCC)(H)	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCC)(H)	118.9440	0.470	3	118.9440	0.221	3	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCO)(H)	C(N[5]C[5,6a]C[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCO)(H)	120.4830	0.663	2	120.4830	0.440	2	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6a]N[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5,6a]N[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	127.4230	0.000	1	127.4230	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5,6a]N[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCO)(H)	C(N[5]C[5,6a]N[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCO)(H)	129.1020	0.139	2	129.1020	0.019	2	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5]2)(CCH)(O)	O(CN[5]C)	C(CC[5a]H)(CN[5]O)(H)	C(N[5]C[5]2)(CCH)(O)	O(CN[5]C)	C(CC[5a]H)(CN[5]O)(H)	123.8640	0.000	1	123.8640	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5]2)(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5]2)(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	122.7770	0.881	5	122.7770	0.777	5	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5]2)(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(H)	C(N[5]C[5]2)(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(H)	122.8987	1.165	9	122.8987	1.357	9	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5]N[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5]N[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	127.5660	0.000	1	127.5660	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5]N[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CBrC)(H)	C(N[5]C[5]N[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CBrC)(H)	125.0290	0.000	1	125.0290	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5]N[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(H)	C(N[5]C[5]N[5])(CCH)(O)	O(CN[5]C)	C(CN[5]O)(CCH)(H)	124.5005	0.112	2	124.5005	0.013	2	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5]C[5]S[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	C(N[5]C[5]S[5])(CCH)(O)	O(CN[5]C)	C(CC[6a]H)(CN[5]O)(H)	125.4750	0.000	1	125.4750	0.000	1	122.8220	6.985	40	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(N[5]C[5,6a]C[5])(CNO)(O)	O(CN[5]C)	C(CN[5]O)(NCC)(O)	C(N[5]C[5,6a]C[5])(CNO)(O)	O(CN[5]C)	C(CN[5]O)(NCC)(O)	120.1730	0.000	1	120.1730	0.000	1	120.3000	0.032	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(N[5]C[5]2)(CNO)(O)	O(CN[5]C)	C(CN[5]O)(NCC)(O)	C(N[5]C[5]2)(CNO)(O)	O(CN[5]C)	C(CN[5]O)(NCC)(O)	120.4270	0.000	1	120.4270	0.000	1	120.3000	0.032	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(N[5]C[5]2)(CC[6a]O)(O)	O(CN[5]C)	C(C[6a]C[6a]2)(CN[5]O)(O)	C(N[5]C[5]2)(CC[6a]O)(O)	O(CN[5]C)	C(C[6a]C[6a]2)(CN[5]O)(O)	119.5855	0.141	2	119.5855	0.020	2	119.5855	0.020	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	O(CN[5a]C)	C(CC[6a]H)(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	O(CN[5a]C)	C(CC[6a]H)(CN[5a]O)(H)	123.7355	0.286	2	123.7355	0.082	2	124.5682	0.427	10	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	O(CN[5a]C)	C(CN[5a]O)(CCN)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	O(CN[5a]C)	C(CN[5a]O)(CCN)(H)	125.7060	0.000	1	125.7060	0.000	1	124.5682	0.427	10	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5a]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CCH)(O)	O(CN[5a]C)	C(CN[5a]O)(CCH)(H)	C(N[5a]C[5a]N[5a])(CCH)(O)	O(CN[5a]C)	C(CN[5a]O)(CCH)(H)	124.6436	0.417	7	124.6436	0.174	7	124.5682	0.427	10	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:O-1:	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	O(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	121.2620	0.252	2	121.2620	0.063	2	121.6942	0.397	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[5a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	O(CN[5a]C)	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	122.1265	0.616	2	122.1265	0.379	2	121.6942	0.397	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[5,6]C[6])(CCH)(O)	O(CN[6]C)	C(CC[6a]H)(CN[6]O)(H)	C(N[6]C[5,6]C[6])(CCH)(O)	O(CN[6]C)	C(CC[6a]H)(CN[6]O)(H)	122.0605	0.054	2	122.0605	0.003	2	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[6,6a]C[6])(CCH)(O)	O(CN[6]C)	C(CN[6]O)(CCH)(H)	C(N[6]C[6,6a]C[6])(CCH)(O)	O(CN[6]C)	C(CN[6]O)(CCH)(H)	122.4280	0.000	1	122.4280	0.000	1	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[5a]C)(CN[6]O)(H)	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[5a]C)(CN[6]O)(H)	122.4170	0.000	1	122.4170	0.000	1	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[5a]C[6a])(CN[6]O)(H)	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[5a]C[6a])(CN[6]O)(H)	120.5330	0.000	1	120.5330	0.000	1	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[6a]2)(CN[6]O)(H)	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[6a]2)(CN[6]O)(H)	120.3377	1.842	3	120.3377	3.391	3	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[6a]H)(CN[6]O)(H)	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CC[6a]H)(CN[6]O)(H)	120.6920	0.687	9	120.6920	0.472	9	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CN[6]O)(CCH)(H)	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CN[6]O)(CCH)(H)	119.9894	0.791	7	119.9894	0.626	7	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CN[6]O)(CHH)(H)	C(N[6]C[6]2)(CCH)(O)	O(CN[6]C)	C(CN[6]O)(CHH)(H)	121.0040	1.032	6	121.0040	1.066	6	120.7563	1.162	30	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(N[6]C[6]2)(CC[5]H)(O)	O(CN[6]C)	C(C[5]C[5,6a]N[5])(CN[6]O)(H)	C(N[6]C[6]2)(CC[5]H)(O)	O(CN[6]C)	C(C[5]C[5,6a]N[5])(CN[6]O)(H)	121.4660	0.000	1	121.4660	0.000	1	120.8690	0.713	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(N[6]C[6]2)(CC[5]H)(O)	O(CN[6]C)	C(C[5]N[5]S[5])(CN[6]O)(H)	C(N[6]C[6]2)(CC[5]H)(O)	O(CN[6]C)	C(C[5]N[5]S[5])(CN[6]O)(H)	120.2720	0.000	1	120.2720	0.000	1	120.8690	0.713	2	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(N[6]C[6]2)(CC[6a]O)(O)	O(CN[6]C)	C(C[6a]C[6a]2)(CN[6]O)(O)	C(N[6]C[6]2)(CC[6a]O)(O)	O(CN[6]C)	C(C[6a]C[6a]2)(CN[6]O)(O)	116.7823	1.180	4	116.7823	1.391	4	116.7823	1.391	4	120.8235	4.718	2174	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CBrC)(CCO)(O)	O(CCC)	C(CBrC)(CCO)(OH)	C(CBrC)(CCO)(O)	O(CCC)	C(CBrC)(CCO)(OH)	115.1660	0.000	1	115.1660	0.000	1	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CBrC)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OS)	C(CBrC)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OS)	119.9260	0.000	1	119.9260	0.000	1	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCC)(CCO)(O)	O(CCC)	C(CC[6a]H)(CCO)(OC)	C(CCC)(CCO)(O)	O(CCC)	C(CC[6a]H)(CCO)(OC)	118.8095	0.177	2	118.8095	0.032	2	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OC)	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OC)	118.9500	0.338	2	118.9500	0.114	2	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OH)	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OH)	116.7863	0.466	11	116.7863	0.217	11	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OS)	C(CCH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OS)	119.2830	0.000	1	119.2830	0.000	1	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(O)	O(CCC)	C(CClC)(CCO)(OH)	C(CCH)(CCO)(O)	O(CCC)	C(CClC)(CCO)(OH)	115.4380	0.000	1	115.4380	0.000	1	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCI)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OH)	C(CCI)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OH)	115.5510	0.000	1	115.5510	0.000	1	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCN)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OH)	C(CCN)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OH)	118.0570	0.000	1	118.0570	0.000	1	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(CNO)(O)	O(CCC)	C(CCO)(CHN)(OC)	C(CCO)(CNO)(O)	O(CCC)	C(CCO)(CHN)(OC)	124.4955	1.305	2	124.4955	1.702	2	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)2(O)	O(CCC)	C(CCC)(CCO)(OH)	C(CCO)2(O)	O(CCC)	C(CCC)(CCO)(OH)	118.8380	0.000	1	118.8380	0.000	1	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)2(O)	O(CCC)	C(CCH)(CCO)(OH)	C(CCO)2(O)	O(CCC)	C(CCH)(CCO)(OH)	117.8147	1.367	3	117.8147	1.869	3	117.9579	5.314	27	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)2(O)	O(CCC)	C(CCH)(CCO)(SC)	C(CCS)2(O)	O(CCC)	C(CCH)(CCO)(SC)	118.8165	0.346	2	118.8165	0.120	2	118.8165	0.120	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NCH)(O)	O(CCN)	C(CCH)(CNO)(CN)	C(CCC)(NCH)(O)	O(CCN)	C(CCH)(CNO)(CN)	120.2630	0.320	2	120.2630	0.102	2	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NCH)(O)	O(CCN)	C(CC[5a]H)(CNO)(CN)	C(CCC)(NCH)(O)	O(CCN)	C(CC[5a]H)(CNO)(CN)	121.0360	0.130	2	121.0360	0.017	2	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(CN)	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(CN)	120.1015	0.555	2	120.1015	0.308	2	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NCH)(O)	O(CCN)	C(CNO)(CNS)(CN)	C(CCC)(NCH)(O)	O(CCN)	C(CNO)(CNS)(CN)	121.4370	0.000	1	121.4370	0.000	1	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NCH)(O)	O(CCN)	C(CNO)2(CN)	C(CCC)(NCH)(O)	O(CCN)	C(CNO)2(CN)	119.8465	0.389	4	119.8465	0.151	4	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NHH)(O)	O(CCN)	C(CC[6a]H)(CNO)(CN)	C(CCC)(NHH)(O)	O(CCN)	C(CC[6a]H)(CNO)(CN)	120.0455	0.440	13	120.0455	0.194	13	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NHH)(O)	O(CCN)	C(CNO)(CNS)(CN)	C(CCC)(NHH)(O)	O(CCN)	C(CNO)(CNS)(CN)	122.4370	0.000	1	122.4370	0.000	1	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NHH)(O)	O(CCN)	C(CNO)2(CN)	C(CCC)(NHH)(O)	O(CCN)	C(CNO)2(CN)	119.4335	0.281	2	119.4335	0.079	2	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-2:	C(CCC)(NHS)(O)	O(CCN)	C(CCH)(CNO)(CC)	C(CCC)(NHS)(O)	O(CCN)	C(CCH)(CNO)(CC)	123.2360	0.000	1	123.2360	0.000	1	120.3127	0.818	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:N-2:	C(CCN)(NCC)(O)	O(CCN)	C(CCO)(CNO)(NN)	C(CCN)(NCC)(O)	O(CCN)	C(CCO)(CNO)(NN)	118.6290	0.598	6	118.6290	0.358	6	118.6290	0.358	6	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(NCC)(O)	O(CCN)	C(CC[6a]C)(CNO)(OC)	C(CCO)(NCC)(O)	O(CCN)	C(CC[6a]C)(CNO)(OC)	119.4280	0.000	1	119.4280	0.000	1	121.7310	10.608	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCO)(NCH)(O)	O(CCN)	C(CCO)(CNO)(OC)	C(CCO)(NCH)(O)	O(CCN)	C(CCO)(CNO)(OC)	124.0340	0.000	1	124.0340	0.000	1	121.7310	10.608	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(NCH)(O)	O(CCN)	C(CC[3]O)(CNO)(SC)	C(CCS)(NCH)(O)	O(CCN)	C(CC[3]O)(CNO)(SC)	121.9330	0.000	1	121.9330	0.000	1	120.5298	0.722	6	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(NCH)(O)	O(CCN)	C(CC[6a]O)(CNO)(SC)	C(CCS)(NCH)(O)	O(CCN)	C(CC[6a]O)(CNO)(SC)	120.1060	0.000	1	120.1060	0.000	1	120.5298	0.722	6	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:C-3:S-2:	C(CCS)(NHH)(O)	O(CCN)	C(CCS)(CNO)(SNi)	C(CCS)(NHH)(O)	O(CCN)	C(CCS)(CNO)(SNi)	120.2850	0.638	4	120.2850	0.407	4	120.5298	0.722	6	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:N-3:C-2:	C(CCN)(NHH)(O)	O(CCN)	C(CNO)(NOO)(CN)	C(CCN)(NHH)(O)	O(CCN)	C(CNO)(NOO)(CN)	117.4020	0.000	1	117.4020	0.000	1	117.4020	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:N-3:N-2:	C(CNN)(NCH)(O)	O(CCN)	C(CNO)(NCH)(NS)	C(CNN)(NCH)(O)	O(CCN)	C(CNO)(NCH)(NS)	118.6915	0.972	2	118.6915	0.945	2	118.6915	0.945	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C-3:N-3:O-2:	C(CNO)(NHH)(O)	O(CCN)	C(CNO)(NHN)(OFe)	C(CNO)(NHH)(O)	O(CCN)	C(CNO)(NHN)(OFe)	120.2590	1.083	2	120.2590	1.174	2	120.2590	1.174	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(CC[5]C)(NCH)(O)	O(CCN)	C(C[5]N[5]S[5])(CNO)(CN)	C(CC[5]C)(NCH)(O)	O(CCN)	C(C[5]N[5]S[5])(CNO)(CN)	120.8180	0.000	1	120.8180	0.000	1	120.6210	0.078	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(CC[5]C)(NHH)(O)	O(CCN)	C(C[5]C[5]N[5])(CNO)(CN)	C(CC[5]C)(NHH)(O)	O(CCN)	C(C[5]C[5]N[5])(CNO)(CN)	120.4240	0.000	1	120.4240	0.000	1	120.6210	0.078	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(NC[4]H)(O)	O(CCN)	C(C[5a]C[5a]N[5a])(CNO)(NO)	C(CC[5a]N)(NC[4]H)(O)	O(CCN)	C(C[5a]C[5a]N[5a])(CNO)(NO)	120.3070	0.000	1	120.3070	0.000	1	120.3070	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NC)	C(CC[6a]N)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NC)	119.0760	0.000	1	119.0760	0.000	1	120.5728	1.473	12	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NO)	C(CC[6a]N)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NO)	119.7670	0.738	2	119.7670	0.545	2	120.5728	1.473	12	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NCO)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NO)	C(CC[6a]N)(NCO)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NO)	123.4450	0.000	1	123.4450	0.000	1	120.5728	1.473	12	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NN)	C(CC[6a]N)(NC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NN)	119.4050	0.000	1	119.4050	0.000	1	120.5728	1.473	12	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NHN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NN)	C(CC[6a]N)(NHN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NN)	121.4520	0.000	1	121.4520	0.000	1	120.5728	1.473	12	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NHN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NO)	C(CC[6a]N)(NHN)(O)	O(CCN)	C(C[6a]C[6a]2)(CNO)(NO)	120.7370	0.615	5	120.7370	0.378	5	120.5728	1.473	12	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(NHN)(O)	O(CCN)	C(C[6a]C[6a]N[6a])(CNO)(NO)	C(CC[6a]N)(NHN)(O)	O(CCN)	C(C[6a]C[6a]N[6a])(CNO)(NO)	120.2770	0.000	1	120.2770	0.000	1	120.5728	1.473	12	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	N[5]-3:C-3:C-2:	C(CN[5]C)(NHH)(O)	O(CCN)	C(N[5]C[5]2)(CNO)(CC)	C(CN[5]C)(NHH)(O)	O(CCN)	C(N[5]C[5]2)(CNO)(CC)	119.7710	0.000	1	119.7710	0.000	1	119.7710	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C-3:N-3:O-1:	C-3:	N[5a]-3:C-3:N-2:	C(CN[5a]N)(NHN)(O)	O(CCN)	C(N[5a]C[5a]N[5a])(CNO)(NO)	C(CN[5a]N)(NHN)(O)	O(CCN)	C(N[5a]C[5a]N[5a])(CNO)(NO)	120.7130	1.119	3	120.7130	1.252	3	120.7130	1.252	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(CN)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]H)(CN)	117.4260	0.000	1	117.4260	0.000	1	118.7437	1.365	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CHN)(CN)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CHN)(CN)	119.6540	0.000	1	119.6540	0.000	1	118.7437	1.365	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(CN)	C(C[5a]C[5a]O[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(CN)	119.1510	0.000	1	119.1510	0.000	1	118.7437	1.365	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(C[5a]C[5a]O[5a])(CCO)(O)	O(CC[5a]C)	C(CC[5a]O)(CHH)(OC)	C(C[5a]C[5a]O[5a])(CCO)(O)	O(CC[5a]C)	C(CC[5a]O)(CHH)(OC)	120.2630	0.000	1	120.2630	0.000	1	120.2630	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	O(CC[5a]C)	C(CC[5a]O)(CHH)(SC)	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	O(CC[5a]C)	C(CC[5a]O)(CHH)(SC)	119.5000	0.000	1	119.5000	0.000	1	119.7647	0.089	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(C[5a]C[5a]S[5a])(CCS)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(SC)	C(C[5a]C[5a]S[5a])(CCS)(O)	O(CC[5a]C)	C(CC[5a]O)(CCH)(SC)	119.8970	0.270	2	119.8970	0.073	2	119.7647	0.089	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	O(CC[5a]C)	C(C[5]O[5]S[5])(CC[5a]O)(CN)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	O(CC[5a]C)	C(C[5]O[5]S[5])(CC[5a]O)(CN)	117.2810	0.000	1	117.2810	0.000	1	118.5285	3.113	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[5a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	O(CC[5a]C)	C(C[5]N[5]S[5])(CC[5a]O)(CN)	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	O(CC[5a]C)	C(C[5]N[5]S[5])(CC[5a]O)(CN)	119.7760	0.000	1	119.7760	0.000	1	118.5285	3.113	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CN)	119.1020	0.000	1	119.1020	0.000	1	121.6095	1.757	6	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(CN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(CN)	122.1217	0.642	4	122.1217	0.412	4	121.6095	1.757	6	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CNS)(CN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CNS)(CN)	122.0680	0.000	1	122.0680	0.000	1	121.6095	1.757	6	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(NC)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(NC)	119.0690	0.000	1	119.0690	0.000	1	119.1178	1.193	19	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)(NN)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)(NN)	119.1770	0.000	1	119.1770	0.000	1	119.1178	1.193	19	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(NN)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(NN)	120.0290	0.000	1	120.0290	0.000	1	119.1178	1.193	19	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CHO)(NN)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CHO)(NN)	119.4920	0.380	2	119.4920	0.145	2	119.1178	1.193	19	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(COO)(NN)	120.5460	0.000	1	120.5460	0.000	1	119.1178	1.193	19	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(COO)(NO)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(COO)(NO)	119.1180	0.000	1	119.1180	0.000	1	119.1178	1.193	19	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)2(NN)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)2(NN)	118.8596	1.256	12	118.8596	1.579	12	119.1178	1.193	19	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)(OC)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)(OC)	118.7540	0.000	1	118.7540	0.000	1	118.9730	0.470	4	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(OH)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(OH)	119.5610	0.000	1	119.5610	0.000	1	118.9730	0.470	4	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(OC)	119.4770	0.000	1	119.4770	0.000	1	118.9730	0.470	4	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(OC)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CSS)(OC)	118.1000	0.000	1	118.1000	0.000	1	118.9730	0.470	4	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(SC)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(SC)	118.9407	0.395	6	118.9407	0.156	6	119.2189	0.886	14	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(SC)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(SC)	119.0280	0.461	6	119.0280	0.213	6	119.2189	0.886	14	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(SC)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(SC)	122.2120	0.000	1	122.2120	0.000	1	119.2189	0.886	14	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(CN[6]C)(SC[6a])	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]O)(CN[6]C)(SC[6a])	119.0410	0.000	1	119.0410	0.000	1	119.2189	0.886	14	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(NS)	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NCC)(NS)	117.7030	0.031	2	117.7030	0.001	2	118.1094	0.522	15	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(NC[6a])	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(NC[6a])	117.9900	0.000	1	117.9900	0.000	1	118.1094	0.522	15	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(NO)	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(NO)	118.2115	0.825	11	118.2115	0.681	11	118.1094	0.522	15	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NHH)(NO)	C(C[6a]C[6a]2)(CNN)(O)	O(CC[6a]C)	C(CC[6a]O)(NHH)(NO)	117.9190	0.000	1	117.9190	0.000	1	118.1094	0.522	15	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(CC[6a]O)(CC)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(CC[6a]O)(CC)	119.0690	0.000	1	119.0690	0.000	1	120.0847	7.458	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(CC[6a]O)(CN)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(CC[6a]O)(CN)	118.0070	0.000	1	118.0070	0.000	1	120.0847	7.458	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(CN)	123.1780	0.000	1	123.1780	0.000	1	120.0847	7.458	3	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:N-2:	C(C[6a]C[6a]2)(CC[5]N)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[5]N)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(NN)	120.5390	0.000	1	120.5390	0.000	1	120.5390	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:S-2:	C(C[6a]C[6a]2)(CC[5]S)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	C(C[6a]C[6a]2)(CC[5]S)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	123.6540	0.000	1	123.6540	0.000	1	121.9435	5.852	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:S-2:	C(C[6a]C[6a]2)(CC[5]S)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(SC)	C(C[6a]C[6a]2)(CC[5]S)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(SC)	120.2330	0.000	1	120.2330	0.000	1	121.9435	5.852	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(C[6a]C[6a]2)(CC[5a]N)(O)	O(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	C(C[6a]C[6a]2)(CC[5a]N)(O)	O(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	117.6870	0.000	1	117.6870	0.000	1	117.8410	0.047	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C-3:N-2:	C(C[6a]C[6a]2)(CC[5a]N)(O)	O(CC[6a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C(C[6a]C[6a]2)(CC[5a]N)(O)	O(CC[6a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	117.9950	0.000	1	117.9950	0.000	1	117.8410	0.047	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6,6a]C[6])(CC[6a]O)(CC)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6,6a]C[6])(CC[6a]O)(CC)	118.2040	0.000	1	118.2040	0.000	1	119.4210	2.962	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6,6a]C[6])(CC[6a]O)(CN)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6,6a]C[6])(CC[6a]O)(CN)	120.6380	0.000	1	120.6380	0.000	1	119.4210	2.962	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NC)	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NC)	120.0700	0.000	1	120.0700	0.000	1	118.7455	0.982	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a])	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a])	118.4770	0.686	6	118.4770	0.471	6	118.7455	0.982	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NN)	118.9789	0.994	16	118.9789	0.989	16	118.7455	0.982	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NO)	118.0558	0.988	5	118.0558	0.975	5	118.7455	0.982	28	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	N[5]-3:C-3:N-2:	C(C[6a]C[6a]2)(CN[5]N)(O)	O(CC[6a]C)	C(N[5]C[5,6a]C[5])(CC[6a]O)(NC[6a])	C(C[6a]C[6a]2)(CN[5]N)(O)	O(CC[6a]C)	C(N[5]C[5,6a]C[5])(CC[6a]O)(NC[6a])	118.1590	0.000	1	118.1590	0.000	1	118.1590	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:N-2:	C(C[6a]C[6a]2)(CN[5a]N)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C(C[6a]C[6a]2)(CN[5a]N)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	117.6260	0.000	1	117.6260	0.000	1	117.6260	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[5a]H)(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	C(NC[5a]H)(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	120.9865	0.105	2	120.9865	0.011	2	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	117.9130	0.335	3	117.9130	0.112	3	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCH)(CNO)(CN)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCH)(CNO)(CN)	119.7830	0.000	1	119.7830	0.000	1	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCO)(CNO)(CN)	119.8005	0.939	6	119.8005	0.881	6	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]H)(CNO)(CN)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]H)(CNO)(CN)	119.9360	1.680	3	119.9360	2.822	3	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CHN)(CNO)(CN)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CHN)(CNO)(CN)	122.0170	0.419	3	122.0170	0.176	3	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CNO)(CNS)(CN)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CNO)(CNS)(CN)	121.2150	0.000	1	121.2150	0.000	1	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CNO)2(CN)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CNO)2(CN)	121.7623	0.909	15	121.7623	0.827	15	120.8178	2.274	34	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(NC[5a]H)(CCN)(O)	O(CCN)	C(CNO)(COO)(NN)	C(NC[5a]H)(CCN)(O)	O(CCN)	C(CNO)(COO)(NN)	121.9780	0.000	1	121.9780	0.000	1	120.9126	1.319	9	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(NC[6a]C)(CCN)(O)	O(CCN)	C(CHN)(CNO)(NC)	C(NC[6a]C)(CCN)(O)	O(CCN)	C(CHN)(CNO)(NC)	122.6095	0.227	2	122.6095	0.052	2	120.9126	1.319	9	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(NC[6a]H)(CCN)(O)	O(CCN)	C(CCO)(CNO)(NN)	C(NC[6a]H)(CCN)(O)	O(CCN)	C(CCO)(CNO)(NN)	120.1693	0.242	6	120.1693	0.059	6	120.9126	1.319	9	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-2:	C(NC[6a]H)(CC[5]C)(O)	O(CCN)	C(C[5]N[5]2)(CNO)(CN)	C(NC[6a]H)(CC[5]C)(O)	O(CCN)	C(C[5]N[5]2)(CNO)(CN)	123.6110	0.000	1	123.6110	0.000	1	123.6110	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	N-3:C-3:C-2:	C(NNiH)(CCN)(O)	O(CCN)	C(NNiO)(CNO)(CN)	C(NNiH)(CCN)(O)	O(CCN)	C(NNiO)(CNO)(CN)	121.4920	0.000	1	121.4920	0.000	1	121.4920	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N-3:C-3:O-1:	C-3:	N-3:C-3:O-2:	C(NC[6a]Ni)(CNO)(O)	O(CCN)	C(NNiC)(CNO)(OC)	C(NC[6a]Ni)(CNO)(O)	O(CCN)	C(NNiC)(CNO)(OC)	122.6035	0.185	2	122.6035	0.034	2	122.6035	0.034	2	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(N[5]C[5,6a]C[5])(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CCC)(CN)	C(N[5]C[5,6a]C[5])(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CCC)(CN)	119.2250	0.000	1	119.2250	0.000	1	119.2250	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:2:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(N[5]C[5]2)(CCS)(O)	O(CN[5]C)	C(CC[6a]C)(CN[5]O)(SC[6a])	C(N[5]C[5]2)(CCS)(O)	O(CN[5]C)	C(CC[6a]C)(CN[5]O)(SC[6a])	122.9110	0.000	1	122.9110	0.000	1	122.9110	0.000	1	119.6254	3.013	251	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CAsC)(CCH)(CCO)	C(CCC)(CCH)(O)	O(CCC)	C(CAsC)(CCH)(CCO)	116.3390	0.000	1	116.3390	0.000	1	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(CCP)	C(CCC)(CCH)(O)	O(CCC)	C(CCH)(CCO)(CCP)	112.4790	0.000	1	112.4790	0.000	1	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(COO)	C(CCC)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(COO)	118.1265	0.923	2	118.1265	0.852	2	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(CNO)	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(CNO)	120.3260	0.000	1	120.3260	0.000	1	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(COO)	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(COO)	119.9560	0.000	1	119.9560	0.000	1	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCH)(CCO)	C(CCC)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCH)(CCO)	118.7570	0.359	3	118.7570	0.129	3	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(CHH)(O)	O(CCC)	C(CC[5]H)(CCO)(COO)	C(CCC)(CHH)(O)	O(CCC)	C(CC[5]H)(CCO)(COO)	121.3950	0.000	1	121.3950	0.000	1	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(COO)(O)	O(CCC)	C(CC[6a]O)(CCO)(CHN)	C(CCC)(COO)(O)	O(CCC)	C(CC[6a]O)(CCO)(CHN)	124.5122	0.409	8	124.5122	0.167	8	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)2(O)	O(CCC)	C(CCH)2(CCO)	C(CCC)2(O)	O(CCC)	C(CCH)2(CCO)	123.5558	0.595	24	123.5558	0.354	24	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CC[5a]C)(CCC)(O)	O(CCC)	C(CC[6a]O)(CCH)(CCO)	C(CC[5a]C)(CCC)(O)	O(CCC)	C(CC[6a]O)(CCH)(CCO)	117.3750	0.000	1	117.3750	0.000	1	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CC[6a]C)(CCC)(O)	O(CCC)	C(CCO)3	C(CC[6a]C)(CCC)(O)	O(CCC)	C(CCO)3	121.3520	0.000	1	121.3520	0.000	1	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CClC)(CCC)(O)	O(CCC)	C(CC[6a]O)(CCO)2	C(CClC)(CCC)(O)	O(CCC)	C(CC[6a]O)(CCO)2	120.0855	0.419	2	120.0855	0.176	2	122.2468	7.491	46	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NCH)	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NCH)	116.5713	0.367	11	116.5713	0.135	11	117.6454	6.242	20	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NCN)	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NCN)	119.5125	0.991	2	119.5125	0.981	2	117.6454	6.242	20	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NHH)	C(CCH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NHH)	116.4007	0.521	3	116.4007	0.272	3	117.6454	6.242	20	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(CCO)(O)	O(CCC)	C(CCH)(CCO)(NOO)	C(CCN)(CCO)(O)	O(CCC)	C(CCH)(CCO)(NOO)	121.2610	0.000	1	121.2610	0.000	1	117.6454	6.242	20	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(COO)(O)	O(CCC)	C(CC[6a]H)(CCO)(NCH)	C(CCN)(COO)(O)	O(CCC)	C(CC[6a]H)(CCO)(NCH)	123.4085	0.927	2	123.4085	0.859	2	117.6454	6.242	20	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CC[6]C)(CCN)(O)	O(CCC)	C(CCC)(CCO)(NOO)	C(CC[6]C)(CCN)(O)	O(CCC)	C(CCC)(CCO)(NOO)	114.3190	0.000	1	114.3190	0.000	1	117.6454	6.242	20	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CCH)(O)	O(CCC)	C(C[5]S[5]2)(CCO)2	C(CC[5]C)(CCH)(O)	O(CCC)	C(C[5]S[5]2)(CCO)2	120.1420	0.434	2	120.1420	0.188	2	121.2512	1.763	4	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(COO)(O)	O(CCC)	C(C[5]C[5,6a]C[5])(CCO)(COO)	C(CC[5]C)(COO)(O)	O(CCC)	C(C[5]C[5,6a]C[5])(CCO)(COO)	122.3605	0.424	2	122.3605	0.179	2	121.2512	1.763	4	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(CCC)(O)	O(CCC)	C(C[5a]C[5a]O[5a])(CCH)(CCO)	C(CC[5a]C)(CCC)(O)	O(CCC)	C(C[5a]C[5a]O[5a])(CCH)(CCO)	120.7320	0.000	1	120.7320	0.000	1	120.7320	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(CCC)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)2	C(CC[6]C)(CCC)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)2	122.5990	0.000	1	122.5990	0.000	1	122.8410	0.117	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(CCN)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)2	C(CC[6]C)(CCN)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)2	123.0830	0.000	1	123.0830	0.000	1	122.8410	0.117	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CBrC)(O)	O(CCC)	C(C[6a]C[6a,6a]2)(CCH)(CCO)	C(CC[6a]C)(CBrC)(O)	O(CCC)	C(C[6a]C[6a,6a]2)(CCH)(CCO)	118.7800	0.000	1	118.7800	0.000	1	116.9737	6.473	3	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CCC)(O)	O(CCC)	C(C[6a]C[6a]2)(CCH)(CCO)	C(CC[6a]C)(CCC)(O)	O(CCC)	C(C[6a]C[6a]2)(CCH)(CCO)	116.0705	2.838	2	116.0705	8.052	2	116.9737	6.473	3	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[6a]-3:C[5]-3:C-3:	C(CC[6a]C[5])(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C(CC[6a]C[5])(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	120.7860	0.000	1	120.7860	0.000	1	124.6352	10.812	4	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	C[6a]-3:C[5]-3:C-3:	C(CC[6a]C[5])(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	C(CC[6a]C[5])(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	125.9183	2.518	3	125.9183	6.340	3	124.6352	10.812	4	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	N-3:C-3:C-3:	C(CCH)(CCN)(O)	O(CCC)	C(NC[5]H)(CCH)(CCO)	C(CCH)(CCN)(O)	O(CCC)	C(NC[5]H)(CCH)(CCO)	116.6890	0.000	1	116.6890	0.000	1	116.7374	0.087	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	N-3:C-3:C-3:	C(CCH)(CCN)(O)	O(CCC)	C(NC[6]H)(CCH)(CCO)	C(CCH)(CCN)(O)	O(CCC)	C(NC[6]H)(CCH)(CCO)	116.3700	0.000	1	116.3700	0.000	1	116.7374	0.087	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	N-3:C-3:C-3:	C(CCH)(CCN)(O)	O(CCC)	C(NC[6a]H)(CCH)(CCO)	C(CCH)(CCN)(O)	O(CCC)	C(NC[6a]H)(CCH)(CCO)	116.8760	0.275	3	116.8760	0.076	3	116.7374	0.087	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	N[5]-3:C-3:C-3:	C(CN[5]C)(CCH)(O)	O(CCC)	C(N[5]C[5]N[5])(CCH)(CCO)	C(CN[5]C)(CCH)(O)	O(CCC)	C(N[5]C[5]N[5])(CCH)(CCO)	119.3890	0.000	1	119.3890	0.000	1	119.3890	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(CCH)(O)	O(CCC)	C(N[6]C[6]2)(CCH)(CCO)	C(CN[6]C)(CCH)(O)	O(CCC)	C(N[6]C[6]2)(CCH)(CCO)	120.9575	0.530	2	120.9575	0.281	2	124.1302	8.478	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:C-3:O-1:	C-3:	N[6]-3:C-3:C-3:	C(CN[6]C)(COO)(O)	O(CCC)	C(N[6]C[6]2)(CCO)(COO)	C(CN[6]C)(COO)(O)	O(CCC)	C(N[6]C[6]2)(CCO)(COO)	126.2453	0.200	3	126.2453	0.040	3	124.1302	8.478	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(NCC)(O)	O(CCN)	C(CCN)(CCO)(CNO)	C(CCC)(NCC)(O)	O(CCN)	C(CCN)(CCO)(CNO)	118.5320	0.000	1	118.5320	0.000	1	119.6515	2.507	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCC)(NCH)(O)	O(CCN)	C(CCO)(CNO)(COO)	C(CCC)(NCH)(O)	O(CCN)	C(CCO)(CNO)(COO)	120.7710	0.000	1	120.7710	0.000	1	119.6515	2.507	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(NCH)(O)	O(CCN)	C(CCC)(CNO)(NCH)	C(CCN)(NCH)(O)	O(CCN)	C(CCC)(CNO)(NCH)	121.0060	0.000	1	121.0060	0.000	1	121.1782	0.654	22	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(NCH)(O)	O(CCN)	C(CCH)(CNO)(NCH)	C(CCN)(NCH)(O)	O(CCN)	C(CCH)(CNO)(NCH)	121.1615	0.005	2	121.1615	0.000	2	121.1782	0.654	22	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(NCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(NCH)	C(CCN)(NCH)(O)	O(CCN)	C(CC[6a]H)(CNO)(NCH)	121.2860	0.869	17	121.2860	0.754	17	121.1782	0.654	22	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(NCH)(O)	O(CCN)	C(CHH)(CNO)(NCH)	C(CCN)(NCH)(O)	O(CCN)	C(CHH)(CNO)(NCH)	120.1190	0.000	1	120.1190	0.000	1	121.1782	0.654	22	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCN)(NHN)(O)	O(CCN)	C(CC[5a]H)(CNO)(NCH)	C(CCN)(NHN)(O)	O(CCN)	C(CC[5a]H)(CNO)(NCH)	120.6100	0.000	1	120.6100	0.000	1	121.1782	0.654	22	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:C[6a]-3:C-3:	C(CC[6a]C)(NCO)(O)	O(CCN)	C(CC[5a]C[6a])(C[6a]C[6a]2)(CNO)	C(CC[6a]C)(NCO)(O)	O(CCN)	C(CC[5a]C[6a])(C[6a]C[6a]2)(CNO)	122.3310	0.000	1	122.3310	0.000	1	122.3310	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C-3:N-3:N-3:	C(CNN)(NCH)(O)	O(CCN)	C(CNO)(NOO)2	C(CNN)(NCH)(O)	O(CCN)	C(CNO)(NOO)2	121.1550	0.276	2	121.1550	0.076	2	121.1550	0.076	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(NCC)(O)	O(CCN)	C(C[5]C[5]2)(CC[6a]H)(CNO)	C(CC[5]C)(NCC)(O)	O(CCN)	C(C[5]C[5]2)(CC[6a]H)(CNO)	120.0050	0.000	1	120.0050	0.000	1	119.6200	0.120	3	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(NHH)(O)	O(CCN)	C(C[5]C[5]2)(CNO)(COO)	C(CC[5]C)(NHH)(O)	O(CCN)	C(C[5]C[5]2)(CNO)(COO)	119.4275	0.136	2	119.4275	0.019	2	119.6200	0.120	3	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(NHS)(O)	O(CCN)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)	C(CC[6a]C[5])(NHS)(O)	O(CCN)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)	122.0160	0.000	1	122.0160	0.000	1	122.0160	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(NCC)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C(CC[5a]C)(NCC)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	119.1180	0.000	1	119.1180	0.000	1	120.6502	1.347	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(NCC)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	C(CC[5a]C)(NCC)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	119.2170	0.000	1	119.2170	0.000	1	120.6502	1.347	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	C(CC[5a]C)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	121.5880	0.000	1	121.5880	0.000	1	120.6502	1.347	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C(CC[5a]C)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	121.1610	0.000	1	121.1610	0.000	1	120.6502	1.347	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CCO)(CNO)	C(CC[5a]C)(NC[6a]H)(O)	O(CCN)	C(C[5a]C[5a]O[5a])(CCO)(CNO)	121.5520	0.000	1	121.5520	0.000	1	120.6502	1.347	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(NHH)(O)	O(CCN)	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	C(CC[5a]C)(NHH)(O)	O(CCN)	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	121.2650	0.000	1	121.2650	0.000	1	120.6502	1.347	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CCC)(CNO)	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CCC)(CNO)	122.1868	0.694	4	122.1868	0.481	4	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CCH)(CNO)	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CCH)(CNO)	121.2713	0.548	3	121.2713	0.300	3	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	121.5595	0.993	2	121.5595	0.987	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]H)(CNO)	C(CC[6a]C)(NCC)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]H)(CNO)	119.2669	0.683	7	119.2669	0.466	7	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]2)(CNO)	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]2)(CNO)	118.9387	2.209	3	118.9387	4.882	3	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	117.4370	0.000	1	117.4370	0.000	1	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]H)(CNO)	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]H)(CNO)	121.0690	0.000	2	121.0690	0.000	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]O)(CNO)	C(CC[6a]C)(NCH)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]O)(CNO)	120.0510	0.317	2	120.0510	0.100	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NC[6]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CCH)(CNO)	C(CC[6a]C)(NC[6]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CCH)(CNO)	121.6670	0.000	1	121.6670	0.000	1	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CHH)(CNO)	C(CC[6a]C)(NC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CHH)(CNO)	121.9140	0.085	2	121.9140	0.007	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]2)(CNO)	C(CC[6a]C)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]2)(CNO)	121.2490	0.000	1	121.2490	0.000	1	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CHH)(CNO)	C(CC[6a]C)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CHH)(CNO)	120.5450	0.000	1	120.5450	0.000	1	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CSiH)(CNO)	C(CC[6a]C)(NC[6a]H)(O)	O(CCN)	C(C[6a]C[6a]2)(CSiH)(CNO)	122.7290	0.000	1	122.7290	0.000	1	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NHH)(O)	O(CCN)	C(C[6a]C[6a]2)(CHH)(CNO)	C(CC[6a]C)(NHH)(O)	O(CCN)	C(C[6a]C[6a]2)(CHH)(CNO)	119.9040	0.033	2	119.9040	0.001	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CCH)(CNO)	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CCH)(CNO)	123.3125	0.367	2	123.3125	0.135	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[5a]H)(CNO)	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[5a]H)(CNO)	123.8320	0.103	2	123.8320	0.011	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	123.5960	0.643	2	123.5960	0.414	2	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]H)(CNO)	C(CC[6a]C)(NHS)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]H)(CNO)	123.8760	0.000	1	123.8760	0.000	1	121.0827	3.342	39	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C-3:N-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(NHH)(O)	O(CCN)	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	C(CN[5a]C)(NHH)(O)	O(CCN)	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(C[5]C[5]2)(CC[5]C)(O)	O(CC[5]C)	C(C[5]S[5]2)(CC[5]O)(CCO)	C(C[5]C[5]2)(CC[5]C)(O)	O(CC[5]C)	C(C[5]S[5]2)(CC[5]O)(CCO)	118.0400	0.000	1	118.0400	0.000	1	118.0400	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CC[6a]C)(CC[6a]O)	121.2100	0.612	2	121.2100	0.375	2	120.3620	1.465	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CCoH)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CCoH)(CCH)	120.3835	1.689	2	120.3835	2.854	2	120.3620	1.465	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CN[6]C)(COO)	C(C[5a]C[5a]S[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CN[6]C)(COO)	119.4925	1.071	2	119.4925	1.148	2	120.3620	1.465	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]2)(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CCH)	C(C[5a]C[5a]2)(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CCH)	118.9120	0.000	1	118.9120	0.000	1	119.7658	0.996	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CC[3]H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CC[3]H)	120.7400	0.000	1	120.7400	0.000	1	119.7658	0.996	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CHO)	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CHO)	119.2280	0.902	2	119.2280	0.814	2	119.7658	0.996	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[5a]N[5a]2)(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CCF)	C(C[5a]N[5a]2)(CC[6a]C)(O)	O(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]O)(CCF)	120.7210	0.000	1	120.7210	0.000	1	119.7658	0.996	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[5a]C[5a]2)(CN[5a]C)(O)	O(CC[5a]C)	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	C(C[5a]C[5a]2)(CN[5a]C)(O)	O(CC[5a]C)	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	116.6610	0.000	1	116.6610	0.000	1	116.6610	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[5a]-3:C-3:O-1:	C-3:	S-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CCS)(O)	O(CC[5a]C)	C(SC[5x3,5x5,20x6]Co)(CC[5a]O)(CCH)	C(C[5a]C[5a]O[5a])(CCS)(O)	O(CC[5a]C)	C(SC[5x3,5x5,20x6]Co)(CC[5a]O)(CCH)	120.5140	0.853	2	120.5140	0.727	2	120.5140	0.727	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6,6]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6,6]C[4x6]C[6,6])(CCC)(O)	O(CC[6,6]C)	C(CC[6,6]O)(CCO)2	C(C[6,6]C[4x6]C[6,6])(CCC)(O)	O(CC[6,6]C)	C(CC[6,6]O)(CCO)2	121.0720	0.000	1	121.0720	0.000	1	121.0720	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6]C[5,6,6]C[6])(CCC)(O)	O(CC[6]C)	C(CC[6]O)(CCO)2	C(C[6]C[5,6,6]C[6])(CCC)(O)	O(CC[6]C)	C(CC[6]O)(CCO)2	121.3630	0.000	1	121.3630	0.000	1	121.4460	0.014	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6]C[6]O[6])(CCC)(O)	O(CC[6]C)	C(CC[6a]H)(CC[6]O)(COO)	C(C[6]C[6]O[6])(CCC)(O)	O(CC[6]C)	C(CC[6a]H)(CC[6]O)(COO)	121.5290	0.000	1	121.5290	0.000	1	121.4460	0.014	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CN[6]C)(COO)	C(C[6a]C[6a,6a]C[6a])(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CN[6]C)(COO)	119.2900	0.000	1	119.2900	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[5a]C)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[5a]C)(CC[6a]O)(COO)	119.1800	0.000	1	119.1800	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]O)(CHO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]O)(CHO)	117.9120	0.000	1	117.9120	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(CC[5]H)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[5a]H)(CC[6a]O)(CC[5]H)	120.6110	0.000	1	120.6110	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)2	122.9230	0.000	1	122.9230	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CCO)	119.4595	0.587	4	119.4595	0.344	4	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(COO)	118.7400	0.375	2	118.7400	0.140	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)2	120.6285	1.145	4	120.6285	1.311	4	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(CCC)	122.9180	0.000	1	122.9180	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(CCO)	120.8710	0.000	1	120.8710	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)2	120.9750	0.537	2	120.9750	0.289	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCC)(CCH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCC)(CCH)	120.8060	0.000	1	120.8060	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCC)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCC)(COO)	118.5638	2.347	9	118.5638	5.508	9	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(CCO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(CCO)	119.4042	1.121	5	119.4042	1.257	5	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(COO)	119.7125	0.571	2	119.7125	0.326	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(CSS)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCH)(CSS)	119.1915	0.402	2	119.1915	0.162	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)(COO)	119.9810	0.000	2	119.9810	0.000	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCN)2	120.5733	1.431	4	120.5733	2.047	4	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(CHN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(CHN)	121.2092	1.263	8	121.2092	1.595	8	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(CNS)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)(CNS)	121.4970	0.000	1	121.4970	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCO)2	118.1040	0.031	2	118.1040	0.001	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCP)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCP)(COO)	118.1530	0.000	1	118.1530	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCS)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCS)(COO)	118.4910	0.000	1	118.4910	0.000	1	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(COO)	120.9583	0.294	3	120.9583	0.086	3	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)2	120.0310	0.656	2	120.0310	0.431	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CN[6]C)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CN[6]C)(COO)	117.4435	0.900	6	117.4435	0.810	6	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CCH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CCH)	117.5715	0.695	2	117.5715	0.483	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CCN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CCN)	121.5140	0.318	2	121.5140	0.101	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CN[5]C)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CN[5]C)	121.5525	1.538	2	121.5525	2.365	2	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CN[5a]C)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)2(CN[5a]C)	117.2588	1.090	6	117.2588	1.187	6	119.5613	3.302	80	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]2)(CC[6a]O)(NHS)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]2)(CC[6a]O)(NHS)	120.7560	0.000	1	120.7560	0.000	1	119.6470	2.012	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(NCS)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(NCS)	117.7040	0.000	1	117.7040	0.000	1	119.6470	2.012	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(NOO)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(NOO)	118.7550	0.065	2	118.7550	0.004	2	119.6470	2.012	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(NHS)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CHN)(NHS)	120.9560	0.185	2	120.9560	0.034	2	119.6470	2.012	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:C-3:	C(C[6a]C[6a,6a]C[6a])(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(CCC)	C(C[6a]C[6a,6a]C[6a])(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(CCC)	117.4940	0.000	2	117.4940	0.000	2	117.3124	0.219	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:C-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(CCC)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(CCC)	116.8990	0.000	1	116.8990	0.000	1	117.3124	0.219	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:C-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(CCH)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]H)(CCH)	117.3375	0.800	2	117.3375	0.640	2	117.3124	0.219	5	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5]N[5])(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5]N[5])(CC[6a]O)(COO)	120.7410	0.000	1	120.7410	0.000	1	120.8187	2.896	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	122.5460	0.175	2	122.5460	0.031	2	120.8187	2.896	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(CCH)	119.4380	0.000	1	119.4380	0.000	1	120.8187	2.896	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)(CCO)	121.3330	0.000	1	121.3330	0.000	1	120.8187	2.896	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)2	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]S[5]2)(CC[6a]O)2	118.3080	0.000	1	118.3080	0.000	1	120.8187	2.896	6	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C-3:N-3:	C(C[6a]C[6a]2)(CC[5]N)(O)	O(CC[6a]C)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C(C[6a]C[6a]2)(CC[5]N)(O)	O(CC[6a]C)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	120.5367	1.536	3	120.5367	2.358	3	120.5367	2.358	3	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	118.5913	1.142	6	118.5913	1.305	6	119.7572	5.681	8	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)	123.2550	0.785	2	123.2550	0.616	2	119.7572	5.681	8	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5a]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(CC[5a]C[5])(O)	O(CC[6a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(CC[5a]C[5])(O)	O(CC[6a]C)	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	118.4495	0.869	2	118.4495	0.755	2	118.4495	0.755	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6,6]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6,6]C)(O)	O(CC[6a]C)	C(C[6,6]C[3x6]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6,6]C)(O)	O(CC[6a]C)	C(C[6,6]C[3x6]2)(CC[6a]N)(CC[6a]O)	119.5440	0.000	1	119.5440	0.000	1	120.1810	0.812	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6,6]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6,6]C)(O)	O(CC[6a]C)	C(C[6,6]C[3x6]2)(CC[6a]O)2	C(C[6a]C[6a]2)(CC[6,6]C)(O)	O(CC[6a]C)	C(C[6,6]C[3x6]2)(CC[6a]O)2	120.8180	0.000	1	120.8180	0.000	1	120.1810	0.812	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[5,6]C[6])(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[5,6]C[6])(CC[6a]O)(CCH)	118.9565	0.275	2	118.9565	0.076	2	120.7146	2.984	8	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	120.6560	0.116	2	120.6560	0.013	2	120.7146	2.984	8	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)2	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)2	123.2990	0.075	2	123.2990	0.006	2	120.7146	2.984	8	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]O[6])(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]O[6])(CC[6a]H)(CC[6a]O)	119.9470	0.257	2	119.9470	0.066	2	120.7146	2.984	8	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:N-3:	C(C[6a]C[6a]N[6a])(CC[6]N)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)(NCuO)	C(C[6a]C[6a]N[6a])(CC[6]N)(O)	O(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]O)(NCuO)	121.3840	0.000	1	121.3840	0.000	1	121.3840	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CC[6a]O)(CHH)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CC[6a]O)(CHH)	119.2970	0.000	1	119.2970	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(CC[6a]O)	119.3003	0.865	3	119.3003	0.748	3	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]H)(CC[6a]O)	120.9007	0.618	6	120.9007	0.382	6	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]N)(CC[6a]O)	122.6505	1.500	2	122.6505	2.249	2	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)	118.9770	0.000	1	118.9770	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCF)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCF)	118.0390	0.000	1	118.0390	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCH)	119.5645	0.568	2	119.5645	0.322	2	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCO)	120.5890	1.329	2	120.5890	1.767	2	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCP)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CCP)	118.8380	0.000	1	118.8380	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]H)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]H)	121.0335	0.272	2	121.0335	0.074	2	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]P)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]P)	119.3980	0.000	1	119.3980	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(CSS)	119.3733	1.247	3	119.3733	1.556	3	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)2	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)2	120.6660	0.000	1	120.6660	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]2)(CC[6a]O)	118.9660	0.000	1	118.9660	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C)(O)	O(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]C)(CC[6a]O)	119.7540	0.000	1	119.7540	0.000	1	120.1084	1.631	28	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)	C(C[6a]C[6a]2)(CC[6a]N)(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)	118.8445	0.562	2	118.8445	0.316	2	118.8445	0.316	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C[4]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C[4])(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(C[4]C[4]2)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C[4])(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(C[4]C[4]2)(CC[6a]O)	118.7990	0.000	1	118.7990	0.000	1	118.7990	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)	116.7830	0.000	1	116.7830	0.000	1	119.0860	10.608	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6a]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(C[5]S[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	O(CC[6a]C)	C(C[6a]C[6a]2)(C[5]S[5]2)(CC[6a]O)	121.3890	0.000	1	121.3890	0.000	1	119.0860	10.608	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5]C)(O)	O(CC[6a]C)	C(N[5]C[5]2)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CN[5]C)(O)	O(CC[6a]C)	C(N[5]C[5]2)(CC[6a]H)(CC[6a]O)	118.7280	0.000	1	118.7280	0.000	1	119.0745	0.240	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5]C)(O)	O(CC[6a]C)	C(N[5]C[5]2)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(CN[5]C)(O)	O(CC[6a]C)	C(N[5]C[5]2)(CC[6a]O)(CCC)	119.4210	0.000	1	119.4210	0.000	1	119.0745	0.240	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	118.4190	0.000	1	118.4190	0.000	1	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	118.6780	0.000	1	118.6780	0.000	1	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	119.2520	0.000	1	119.2520	0.000	1	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	120.3850	0.000	1	120.3850	0.000	1	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	120.1757	0.990	4	120.1757	0.980	4	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	119.5728	0.905	11	119.5728	0.819	11	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	120.2460	0.000	1	120.2460	0.000	1	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	C(C[6a]C[6a]2)(CN[5a]C)(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	121.3860	0.000	1	121.3860	0.000	1	119.7319	0.935	21	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	122.1520	0.000	1	122.1520	0.000	1	120.8770	3.251	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[5a]-3:C[5]-3:C-3:	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	O(CC[6a]C)	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	119.6020	0.000	1	119.6020	0.000	1	120.8770	3.251	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:O-1:	C-3:	N[6]-3:C-3:C-3:	C(C[6a]C[6a]2)(CN[6]C)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(CCN)	C(C[6a]C[6a]2)(CN[6]C)(O)	O(CC[6a]C)	C(N[6]C[6]2)(CC[6a]O)(CCN)	118.5670	0.000	1	118.5670	0.000	1	118.5670	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CC[6a]N)(CHN)(CNO)	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CC[6a]N)(CHN)(CNO)	123.5660	0.934	3	123.5660	0.873	3	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CHN)(CNO)(COO)	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CHN)(CNO)(COO)	119.0090	0.000	1	119.0090	0.000	1	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCO)(CHN)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCO)(CHN)(CNO)	122.2230	0.000	1	122.2230	0.000	1	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCO)(CNO)(COO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCO)(CNO)(COO)	120.4550	0.000	1	120.4550	0.000	1	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]H)(CCO)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]H)(CCO)(CNO)	121.5930	0.000	1	121.5930	0.000	1	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]N)(CHN)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]N)(CHN)(CNO)	123.0585	0.012	2	123.0585	0.000	2	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]N)(CNN)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]N)(CNN)(CNO)	121.8928	0.648	5	121.8928	0.419	5	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CHN)(CNO)(COO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CHN)(CNO)(COO)	120.7560	0.000	1	120.7560	0.000	1	122.0210	1.869	15	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(NC[6]H)(CCN)(O)	O(CCN)	C(CC[6a]O)(CNO)(NCC)	C(NC[6]H)(CCN)(O)	O(CCN)	C(CC[6a]O)(CNO)(NCC)	120.4350	0.000	1	120.4350	0.000	1	120.4350	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(NC[3x6]B)(CC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(NC[3x6]B)(CC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(CNO)	120.9250	0.000	1	120.9250	0.000	1	122.2375	3.445	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(NC[6a]Pd)(CC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CPdH)(CNO)	C(NC[6a]Pd)(CC[6a]C)(O)	O(CCN)	C(C[6a]C[6a]2)(CPdH)(CNO)	123.5500	0.000	1	123.5500	0.000	1	122.2375	3.445	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(N[5]C[5]2)(CCN)(O)	O(CN[5]C)	C(CC[6a]C)(CN[5]O)(NCH)	C(N[5]C[5]2)(CCN)(O)	O(CN[5]C)	C(CC[6a]C)(CN[5]O)(NCH)	120.3940	0.000	1	120.3940	0.000	1	120.5793	0.550	3	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N[5]-3:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(N[5]C[5]2)(CCN)(O)	O(CN[5]C)	C(CN[5]O)(CHN)(NCH)	C(N[5]C[5]2)(CCN)(O)	O(CN[5]C)	C(CN[5]O)(CHN)(NCH)	120.6720	1.024	2	120.6720	1.048	2	120.5793	0.550	3	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N[6]-3:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(N[6]C[6]2)(CCC)(O)	O(CN[6]C)	C(CC[6a]H)(CN[6]O)(COO)	C(N[6]C[6]2)(CCC)(O)	O(CN[6]C)	C(CC[6a]H)(CN[6]O)(COO)	117.9220	0.000	1	117.9220	0.000	1	117.9220	0.000	1	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N[6]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(N[6]C[6]2)(CC[6a]C)(O)	O(CN[6]C)	C(C[6a]C[6a]2)(CC[6a]H)(CN[6]O)	C(N[6]C[6]2)(CC[6a]C)(O)	O(CN[6]C)	C(C[6a]C[6a]2)(CC[6a]H)(CN[6]O)	122.5590	0.000	1	122.5590	0.000	1	121.2670	3.339	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:3:	N[6]-3:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(N[6]C[6]2)(CC[6a]C)(O)	O(CN[6]C)	C(C[6a]C[6a]2)(CN[6]O)(CCO)	C(N[6]C[6]2)(CC[6a]C)(O)	O(CN[6]C)	C(C[6a]C[6a]2)(CN[6]O)(CCO)	119.9750	0.000	1	119.9750	0.000	1	121.2670	3.339	2	120.3735	5.160	390	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[5]C[5,6]C[5])(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CC[6]H)(CH3)	C(C[5]C[5,6]C[5])(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CC[6]H)(CH3)	122.7470	0.824	3	122.7470	0.678	3	122.5830	0.560	4	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[5]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[5]C[5]2)(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CC[6]H)(CH3)	C(C[5]C[5]2)(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CC[6]H)(CH3)	122.0910	0.000	1	122.0910	0.000	1	122.5830	0.560	4	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[5a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	O(CC[5a]C)	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	O(CC[5a]C)	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	123.1960	0.000	1	123.1960	0.000	1	123.1960	0.000	1	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6]C[6]2)(CCC)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(CH3)	C(C[6]C[6]2)(CCC)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(CH3)	119.6417	1.144	3	119.6417	1.308	3	119.6417	1.308	3	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]C)(CC[6a]O)(CH3)	118.9740	0.259	2	118.9740	0.067	2	120.0067	1.475	16	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(CH3)	119.1760	0.000	1	119.1760	0.000	1	120.0067	1.475	16	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CC3)	119.2070	0.170	3	119.2070	0.029	3	120.0067	1.475	16	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CCHH)	121.2322	0.906	6	121.2322	0.820	6	120.0067	1.475	16	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(CH3)	120.2220	0.000	1	120.2220	0.000	1	120.0067	1.475	16	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]N)(CC[6a]O)(CCHH)	118.6265	0.241	2	118.6265	0.058	2	120.0067	1.475	16	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]H)(CH3)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CC[6]H)(CH3)	120.4940	0.000	1	120.4940	0.000	1	120.0067	1.475	16	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-3:S-4:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(SCOO)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(CC[6a]H)(CC[6a]O)(SCOO)	117.9470	0.000	1	117.9470	0.000	1	117.9470	0.000	1	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C-3:N-3:C-4:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]O)(CHHO)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(NC[6a]O)(CHHO)	119.4610	0.000	1	119.4610	0.000	1	119.4610	0.000	1	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]2)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]2)(CC[6a]O)(CH3)	119.1995	0.084	2	119.1995	0.007	2	120.1582	1.475	5	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	121.4540	0.492	2	121.4540	0.242	2	120.1582	1.475	5	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:O-1:	C-3:	C[6]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	119.4840	0.000	1	119.4840	0.000	1	120.1582	1.475	5	120.3471	2.350	31	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(O)	117.3030	0.000	1	117.3030	0.000	1	116.7245	0.669	2	116.9883	0.543	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:1:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(O)	116.1460	0.000	1	116.1460	0.000	1	116.7245	0.669	2	116.9883	0.543	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:1:	N[5]-3:C-3:O-1:	C-3:	C-3:C-4:O-1:	C(N[5]C[5]2)(CCO)(O)	O(CN[5]C)	C(CN[5]O)(CCCO)(O)	C(N[5]C[5]2)(CCO)(O)	O(CN[5]C)	C(CN[5]O)(CCCO)(O)	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	116.9883	0.543	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:2:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-4:N-2:	C(C[5a]C[5a]2)(CCN)(O)	O(CC[5a]C)	C(CC[5a]O)(CH3)(NO)	C(C[5a]C[5a]2)(CCN)(O)	O(CC[5a]C)	C(CC[5a]O)(CH3)(NO)	118.4090	0.000	1	118.4090	0.000	1	118.4090	0.000	1	118.7300	2.215	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(NO)	118.0825	0.299	2	118.0825	0.089	2	118.0825	0.089	2	118.7300	2.215	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:2:	C[6a]-3:C-3:O-1:	C-3:	C-3:Si-4:C-2:	C(C[6a]C[6a]2)(CSiC)(O)	O(CC[6a]C)	C(CC[6a]O)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(O)	O(CC[6a]C)	C(CC[6a]O)(SiC3)(CC)	118.2030	1.536	2	118.2030	2.359	2	118.2030	2.359	2	118.7300	2.215	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:2:	N[5]-3:C-3:O-1:	C-3:	C-3:C-4:N-2:	C(N[5]C[5,5,6]S[5])(CCN)(O)	O(CN[5]C)	C(CN[5]O)(CH3)(NN)	C(N[5]C[5,5,6]S[5])(CCN)(O)	O(CN[5]C)	C(CN[5]O)(CH3)(NN)	121.4000	0.000	1	121.4000	0.000	1	121.4000	0.000	1	118.7300	2.215	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(CCO)(O)	O(CCC)	C(CC[6a]H)(CH3)(CCO)	C(CCC)(CCO)(O)	O(CCC)	C(CC[6a]H)(CH3)(CCO)	119.1325	0.668	2	119.1325	0.447	2	119.6947	0.967	6	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)2(O)	O(CCC)	C(CC[5a]H)(CCHH)(CCO)	C(CCC)2(O)	O(CCC)	C(CC[5a]H)(CCHH)(CCO)	121.5220	0.000	1	121.5220	0.000	1	119.6947	0.967	6	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)2(O)	O(CCC)	C(CC[5a]H)(CH3)(CCO)	C(CCC)2(O)	O(CCC)	C(CC[5a]H)(CH3)(CCO)	119.6480	0.201	2	119.6480	0.040	2	119.6947	0.967	6	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)2(O)	O(CCC)	C(CC[6a]H)(CH3)(CCO)	C(CCC)2(O)	O(CCC)	C(CC[6a]H)(CH3)(CCO)	119.0850	0.000	1	119.0850	0.000	1	119.6947	0.967	6	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:C-3:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)2(O)	O(CCC)	C(NC[6a]Ru)(CH3)(CCO)	C(CCN)2(O)	O(CCC)	C(NC[6a]Ru)(CH3)(CCO)	119.2640	0.810	2	119.2640	0.657	2	119.3978	0.306	4	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:C-3:O-1:	C-3:	N-3:C-4:C-3:	C(CCN)2(O)	O(CCC)	C(NRuH)(CH3)(CCO)	C(CCN)2(O)	O(CCC)	C(NRuH)(CH3)(CCO)	119.5315	0.436	2	119.5315	0.190	2	119.3978	0.306	4	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:N-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]C)(CCHH)(CNO)	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]C)(CCHH)(CNO)	118.3770	0.000	1	118.3770	0.000	1	120.2152	1.505	4	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:N-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]Cl)(CC[5]HH)(CNO)	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]Cl)(CC[5]HH)(CNO)	120.7670	0.000	1	120.7670	0.000	1	120.2152	1.505	4	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:N-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]H)(CH3)(CNO)	C(CCC)(NCH)(O)	O(CCN)	C(CC[6a]H)(CH3)(CNO)	120.8585	0.054	2	120.8585	0.003	2	120.2152	1.505	4	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:N-3:O-1:	C-3:	C-3:P-4:C-3:	C(CCP)(NHH)(O)	O(CCN)	C(CC[6a]H)(PO3)(CNO)	C(CCP)(NHH)(O)	O(CCN)	C(CC[6a]H)(PO3)(CNO)	120.0900	0.299	3	120.0900	0.089	3	120.0900	0.089	3	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:N-3:O-1:	C-3:	C-3:Si-4:C-3:	C(CSiC)(NCH)(O)	O(CCN)	C(CC[6a]C)(SiC3)(CNO)	C(CSiC)(NCH)(O)	O(CCN)	C(CC[6a]C)(SiC3)(CNO)	122.4360	0.000	1	122.4360	0.000	1	122.4360	0.000	1	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C-3:N-3:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(NCS)(O)	O(CCN)	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C(CC[5]C)(NCS)(O)	O(CCN)	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	119.9200	0.000	1	119.9200	0.000	1	119.9200	0.000	1	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[5]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[5]C[5,5]C[5])(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CH3)(CCH)	C(C[5]C[5,5]C[5])(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CH3)(CCH)	119.1100	0.000	1	119.1100	0.000	1	121.2823	3.677	3	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[5]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CH3)(CCH)	C(C[5]C[5]2)(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CH3)(CCH)	122.3685	0.525	2	122.3685	0.276	2	121.2823	3.677	3	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[5a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CF3)(CSS)	C(C[5a]C[5a]O[5a])(CCC)(O)	O(CC[5a]C)	C(CC[5a]O)(CF3)(CSS)	121.4940	0.000	1	121.4940	0.000	1	121.4940	0.000	1	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a,6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CHH)	C(C[6a]C[6a,6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CHH)	120.5430	0.000	1	120.5430	0.000	1	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCH)	C(C[6a]C[6a,6a]C[6a])(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCH)	121.5070	0.023	2	121.5070	0.001	2	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCFF)(CCC)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCFF)(CCC)	116.3500	0.817	2	116.3500	0.668	2	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(CCH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(CCH)	119.2610	0.000	1	119.2610	0.000	1	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(CHH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(CHH)	120.3560	1.417	2	120.3560	2.008	2	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(CSS)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CCHH)(CSS)	119.2500	0.000	1	119.2500	0.000	1	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCC)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCC)	118.9410	0.000	1	118.9410	0.000	1	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCH)	120.2390	1.425	3	120.2390	2.031	3	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CCN)	119.3060	0.000	1	119.3060	0.000	1	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CHN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CH3)(CHN)	121.8230	0.236	3	121.8230	0.056	3	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CHHN)(CCH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]O)(CHHN)(CCH)	120.4520	0.000	1	120.4520	0.000	1	120.0203	3.037	18	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C[5]-4:C-3:	C(C[6a]C[6a]2)(CC[5]2)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	C(C[6a]C[6a]2)(CC[5]2)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	119.3960	0.000	1	119.3960	0.000	1	119.4915	0.018	2	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-3:C[5]-4:C-3:	C(C[6a]C[6a]2)(CC[5]2)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	C(C[6a]C[6a]2)(CC[5]2)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	119.5870	0.000	1	119.5870	0.000	1	119.4915	0.018	2	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(NC[6a]2)(CCC)(O)	O(CCN)	C(CC[6a]C)(CCHH)(CNO)	C(NC[6a]2)(CCC)(O)	O(CCN)	C(CC[6a]C)(CCHH)(CNO)	118.9890	0.000	1	118.9890	0.000	1	120.2438	2.760	4	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]H)(CHHS)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]H)(CHHS)(CNO)	120.6620	1.758	3	120.6620	3.091	3	120.2438	2.760	4	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N-3:C-3:O-1:	C-3:	N-3:C-4:C-3:	C(NNiC)(CCN)(O)	O(CCN)	C(NNiO)(CH3)(CNO)	C(NNiC)(CCN)(O)	O(CCN)	C(NNiO)(CH3)(CNO)	120.8632	1.365	8	120.8632	1.863	8	121.0770	2.042	9	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N-3:C-3:O-1:	C-3:	N-3:C-4:C-3:	C(NNiN)(CCN)(O)	O(CCN)	C(NNiO)(CH3)(CNO)	C(NNiN)(CCN)(O)	O(CCN)	C(NNiO)(CH3)(CNO)	122.7870	0.000	1	122.7870	0.000	1	121.0770	2.042	9	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N[5]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(N[5]C[5,6]C[5])(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CH3)(CCC)	C(N[5]C[5,6]C[5])(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CH3)(CCC)	117.7840	0.000	1	117.7840	0.000	1	121.7757	4.103	11	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N[5]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(N[5]C[5,6a]C[5])(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CF3)(CCH)	C(N[5]C[5,6a]C[5])(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CF3)(CCH)	120.0250	0.049	2	120.0250	0.002	2	121.7757	4.103	11	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N[5]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(N[5]C[5]2)(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CH3)(CCH)	C(N[5]C[5]2)(CCC)(O)	O(CN[5]C)	C(CN[5]O)(CH3)(CCH)	122.7124	1.306	8	122.7124	1.706	8	121.7757	4.103	11	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N[5a]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	O(CN[5a]C)	C(CN[5a]O)(CH3)(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	O(CN[5a]C)	C(CN[5a]O)(CH3)(CHH)	121.8070	0.000	1	121.8070	0.000	1	121.8070	0.000	1	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	N[6]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(N[6]C[6]2)(CCC)(O)	O(CN[6]C)	C(CN[6]O)(CH3)(CHH)	C(N[6]C[6]2)(CCC)(O)	O(CN[6]C)	C(CN[6]O)(CH3)(CHH)	119.8310	0.000	1	119.8310	0.000	1	119.8310	0.000	1	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	3:4:3:	P[4]-3:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(P[4]C[4]2)(CCC)(O)	O(CP[4]C)	C(CP[4]O)(CC3)(CCH)	C(P[4]C[4]2)(CCC)(O)	O(CP[4]C)	C(CP[4]O)(CC3)(CCH)	121.7340	0.000	1	121.7340	0.000	1	121.7340	0.000	1	120.5358	2.645	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C-3:C-3:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(CCP)(O)	O(CCC)	C(CH3)(CCO)(O)	C(CCO)(CCP)(O)	O(CCC)	C(CH3)(CCO)(O)	113.3890	0.000	1	113.3890	0.000	1	113.3890	0.000	1	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C-3:N-3:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(NCH)(O)	O(CCN)	C(CCHH)(CNO)(O)	C(CCO)(NCH)(O)	O(CCN)	C(CCHH)(CNO)(O)	121.6560	0.000	1	121.6560	0.000	1	121.3710	0.162	2	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C-3:N-3:O-1:	C-3:	C-4:C-3:O-1:	C(CCO)(NHH)(O)	O(CCN)	C(CC[6a]BrH)(CNO)(O)	C(CCO)(NHH)(O)	O(CCN)	C(CC[6a]BrH)(CNO)(O)	121.0860	0.000	1	121.0860	0.000	1	121.3710	0.162	2	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C-3:N-3:O-1:	C-3:	C[5,6]-4:C-3:O-1:	C(CC[5,6]O)(NCC)(O)	O(CCN)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(O)	C(CC[5,6]O)(NCC)(O)	O(CCN)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(O)	116.8030	0.000	1	116.8030	0.000	1	116.8030	0.000	1	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C-3:N-3:O-1:	C-3:	C[5]-4:C-3:O-1:	C(CC[5]O)(NCH)(O)	O(CCN)	C(C[5]C[5]2H)(CNO)(O)	C(CC[5]O)(NCH)(O)	O(CCN)	C(C[5]C[5]2H)(CNO)(O)	120.7720	0.000	1	120.7720	0.000	1	120.7720	0.000	1	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C[5]-3:C-3:O-1:	C-3:	C-4:C-3:H-1:	C(C[5]N[5]2)(CCH)(O)	O(CC[5]C)	C(CC[6a]CH)(CC[5]O)(H)	C(C[5]N[5]2)(CCH)(O)	O(CC[5]C)	C(CC[6a]CH)(CC[5]O)(H)	128.9770	0.000	1	128.9770	0.000	1	128.9770	0.000	1	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C[5a]-3:C-3:O-1:	C-3:	P-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CHP)(O)	O(CC[5a]C)	C(PC[6a]3)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CHP)(O)	O(CC[5a]C)	C(PC[6a]3)(CC[5a]O)(H)	123.4190	0.000	1	123.4190	0.000	1	123.4190	0.000	1	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]HH)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CC[6a]HH)(CC[6a]O)(O)	116.8350	0.000	1	116.8350	0.000	1	116.8350	0.000	1	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[3]-4:C-3:O-1:	C(C[6a]C[6a]2)(CC[3]O)(O)	O(CC[6a]C)	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[3]O)(O)	O(CC[6a]C)	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	114.7540	0.000	1	114.7540	0.000	1	114.7540	0.000	1	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:O-1:	C-3:	C[5]-4:C-3:O-1:	C(C[6a]C[6a]2)(CC[5]O)(O)	O(CC[6a]C)	C(C[5]C[5]2Fe)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CC[5]O)(O)	O(CC[6a]C)	C(C[5]C[5]2Fe)(CC[6a]O)(O)	116.8245	0.646	2	116.8245	0.417	2	116.8245	0.417	2	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:O-1:	C-3:	P-4:C-3:H-1:	C(C[6a]C[6a]2)(CHP)(O)	O(CC[6a]C)	C(PC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHP)(O)	O(CC[6a]C)	C(PC[6a]3)(CC[6a]O)(H)	122.0716	2.695	7	122.0716	7.265	7	122.0716	7.265	7	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	N-3:C-3:O-1:	C-3:	C-4:C-3:O-1:	C(NC[6a]C)(CCO)(O)	O(CCN)	C(CC[6a]ClH)(CNO)(O)	C(NC[6a]C)(CCO)(O)	O(CCN)	C(CC[6a]ClH)(CNO)(O)	116.1360	0.149	4	116.1360	0.022	4	117.8945	7.435	6	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	N-3:C-3:O-1:	C-3:	C-4:C-3:O-1:	C(NC[6a]H)(CCO)(O)	O(CCN)	C(CCCH)(CNO)(O)	C(NC[6a]H)(CCO)(O)	O(CCN)	C(CCCH)(CNO)(O)	121.4150	0.000	1	121.4150	0.000	1	117.8945	7.435	6	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:1:	N-3:C-3:O-1:	C-3:	C-4:C-3:O-1:	C(NC[6a]H)(CCO)(O)	O(CCN)	C(CHSS)(CNO)(O)	C(NC[6a]H)(CCO)(O)	O(CCN)	C(CHSS)(CNO)(O)	121.4080	0.000	1	121.4080	0.000	1	117.8945	7.435	6	119.7170	14.971	24	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C-3:N-3:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(NCH)(O)	O(CCN)	C(CC[6a]HH)(CNO)(NN)	C(CCN)(NCH)(O)	O(CCN)	C(CC[6a]HH)(CNO)(NN)	120.6000	0.000	1	120.6000	0.000	1	120.5360	1.512	9	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C-3:N-3:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(NCH)(O)	O(CCN)	C(CH3)(CNO)(NN)	C(CCN)(NCH)(O)	O(CCN)	C(CH3)(CNO)(NN)	121.7770	0.000	1	121.7770	0.000	1	120.5360	1.512	9	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C-3:N-3:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(NCH)(O)	O(CCN)	C(CH3)(CNO)(NO)	C(CCN)(NCH)(O)	O(CCN)	C(CH3)(CNO)(NO)	119.8120	1.940	3	119.8120	3.764	3	120.5360	1.512	9	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C-3:N-3:O-1:	C-3:	C-4:C-3:N-2:	C(CCN)(NHN)(O)	O(CCN)	C(CH3)(CNO)(NO)	C(CCN)(NHN)(O)	O(CCN)	C(CH3)(CNO)(NO)	120.7527	0.648	4	120.7527	0.421	4	120.5360	1.512	9	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]2C)(CC[6a]O)(CC)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]2C)(CC[6a]O)(CC)	119.3420	0.000	1	119.3420	0.000	1	121.5583	3.999	3	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)(CN)	122.6665	0.794	2	122.6665	0.631	2	121.5583	3.999	3	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CN[5a]HH)(CC[6a]O)(OC)	C(C[6a]C[6a]2)(CCO)(O)	O(CC[6a]C)	C(CN[5a]HH)(CC[6a]O)(OC)	119.2110	0.000	1	119.2110	0.000	1	119.2110	0.000	1	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C[6a]-3:C-3:O-1:	C-3:	C[5]-4:C-3:C-2:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]2C)(CC[6a]O)(CC[5])	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]2C)(CC[6a]O)(CC[5])	120.2255	0.532	2	120.2255	0.284	2	120.2255	0.284	2	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	C[6a]-3:C-3:O-1:	C-3:	S-4:C-3:N-2:	C(C[6a]C[6a]2)(CNS)(O)	O(CC[6a]C)	C(SC[6a]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CNS)(O)	O(CC[6a]C)	C(SC[6a]OO)(CC[6a]O)(NN)	119.3067	1.704	6	119.3067	2.905	6	119.3067	2.905	6	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:2:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-2:	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CC[6a]HH)(CNO)(CC)	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CC[6a]HH)(CNO)(CC)	118.1800	0.000	1	118.1800	0.000	1	118.1800	0.000	1	120.1446	2.440	22	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CC[5a]CH)(CCO)(CSS)	C(CCC)(CCH)(O)	O(CCC)	C(CC[5a]CH)(CCO)(CSS)	120.9360	0.000	1	120.9360	0.000	1	120.8776	1.497	7	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CH3)(CCH)(CCO)	C(CCC)(CCH)(O)	O(CCC)	C(CH3)(CCH)(CCO)	121.3945	0.514	2	121.3945	0.264	2	120.8776	1.497	7	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(CCH)(O)	O(CCC)	C(CHHO)(CCH)(CCO)	C(CCC)(CCH)(O)	O(CCC)	C(CHHO)(CCH)(CCO)	119.8790	0.000	1	119.8790	0.000	1	120.8776	1.497	7	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(CCO)(O)	O(CCC)	C(CH3)(CCH)(CCO)	C(CCC)(CCO)(O)	O(CCC)	C(CH3)(CCH)(CCO)	118.9800	0.000	1	118.9800	0.000	1	120.8776	1.497	7	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CC[6]C)(CCC)(O)	O(CCC)	C(CC3)(CCH)(CCO)	C(CC[6]C)(CCC)(O)	O(CCC)	C(CC3)(CCH)(CCO)	120.7910	0.000	1	120.7910	0.000	1	120.8776	1.497	7	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CC[6a]C)(CCC)(O)	O(CCC)	C(CC[6a]CH)(CCO)(CHN)	C(CC[6a]C)(CCC)(O)	O(CCC)	C(CC[6a]CH)(CCO)(CHN)	122.7680	0.000	1	122.7680	0.000	1	120.8776	1.497	7	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(CBrC)(O)	O(CCC)	C(C[6]C[6,6a]2C)(CCH)(CCO)	C(CC[6]C)(CBrC)(O)	O(CCC)	C(C[6]C[6,6a]2C)(CCH)(CCO)	118.5360	0.243	3	118.5360	0.059	3	118.7117	0.163	4	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(CCH)(O)	O(CCC)	C(C[6]C[6,6a]2C)(CCH)(CCO)	C(CC[6]C)(CCH)(O)	O(CCC)	C(C[6]C[6,6a]2C)(CCH)(CCO)	119.2390	0.000	1	119.2390	0.000	1	118.7117	0.163	4	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	N-4:C-3:C-3:	C(CCN)(COO)(O)	O(CCC)	C(NReHH)(CCO)(COO)	C(CCN)(COO)(O)	O(CCC)	C(NReHH)(CCO)(COO)	122.6490	0.000	1	122.6490	0.000	1	122.6490	0.000	1	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CCO)(CCP)(O)	O(CCC)	C(PC[6a]3)(CC[6a]O)(CCO)	C(CCO)(CCP)(O)	O(CCC)	C(PC[6a]3)(CC[6a]O)(CCO)	127.3810	0.000	1	127.3810	0.000	1	124.9370	3.336	4	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CC[6a]O)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)2	C(CC[6a]O)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)2	124.1980	1.417	2	124.1980	2.008	2	124.9370	3.336	4	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CIrC)(CCP)(O)	O(CCC)	C(PC[6a]3)(CIrH)(CCO)	C(CIrC)(CCP)(O)	O(CCC)	C(PC[6a]3)(CIrH)(CCO)	123.9710	0.000	1	123.9710	0.000	1	124.9370	3.336	4	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:C-3:O-1:	C-3:	P[5]-4:C-3:C-3:	C(CP[5]C)(COO)(O)	O(CCC)	C(P[5]C[6a]C[5]2)(CCO)(COO)	C(CP[5]C)(COO)(O)	O(CCC)	C(P[5]C[6a]C[5]2)(CCO)(COO)	126.0500	0.000	1	126.0500	0.000	1	126.0500	0.000	1	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:N-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(NCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	C(CCC)(NCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	116.8270	0.487	3	116.8270	0.237	3	120.4890	4.306	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:N-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(NCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(CCC)(NCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	121.5730	0.000	1	121.5730	0.000	1	120.4890	4.306	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:N-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(NCH)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(CCC)(NCH)(O)	O(CCN)	C(CH3)(CHH)(CNO)	122.0058	0.558	5	122.0058	0.311	5	120.4890	4.306	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:N-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(NCH)(O)	O(CCN)	C(CH3)(CHN)(CNO)	C(CCC)(NCH)(O)	O(CCN)	C(CH3)(CHN)(CNO)	120.9973	0.279	4	120.9973	0.078	4	120.4890	4.306	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:N-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCC)(NHH)(O)	O(CCN)	C(CCCH)(CHH)(CNO)	C(CCC)(NHH)(O)	O(CCN)	C(CCCH)(CHH)(CNO)	120.7740	0.000	1	120.7740	0.000	1	120.4890	4.306	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C-3:N-3:O-1:	C-3:	S-4:C-3:C-3:	C(CCS)(NCH)(O)	O(CCN)	C(SC[6a]OO)(CN[6]H)(CNO)	C(CCS)(NCH)(O)	O(CCN)	C(SC[6a]OO)(CN[6]H)(CNO)	120.8080	0.000	1	120.8080	0.000	1	120.8080	0.000	1	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	118.0110	0.000	1	118.0110	0.000	1	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]2H)(CC[6a]O)(CHH)	119.6025	0.497	2	119.6025	0.247	2	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]CH)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]CH)(CC[6a]O)(CHN)	121.3920	0.000	1	121.3920	0.000	1	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]CH)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]CH)(CC[6a]O)(CSS)	120.7560	0.000	1	120.7560	0.000	1	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	121.1600	0.000	1	121.1600	0.000	1	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HN)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HN)(CC[6a]O)(CCH)	119.6090	0.000	1	119.6090	0.000	1	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)(COO)	121.2713	0.977	4	121.2713	0.954	4	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)2	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)2	122.5240	0.201	2	122.5240	0.040	2	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CCC)(O)	O(CC[6a]C)	C(CN[5a]CH)(CC[6a]H)(CC[6a]O)	120.8000	0.000	1	120.8000	0.000	1	120.7904	1.733	14	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)(NOO)	C(C[6a]C[6a]2)(CCN)(O)	O(CC[6a]C)	C(CC[6a]HP)(CC[6a]O)(NOO)	118.8280	0.000	1	118.8280	0.000	1	118.8280	0.000	1	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(CHN)	120.5570	0.467	2	120.5570	0.218	2	119.7772	1.642	5	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5]2C)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]C[5]2C)(CC[6a]O)(CHH)	117.5720	0.000	1	117.5720	0.000	1	119.7772	1.642	5	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[5]-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]N[5]O[5]H)(CC[6a]O)2	C(C[6a]C[6a]2)(CC[5]C)(O)	O(CC[6a]C)	C(C[5]N[5]O[5]H)(CC[6a]O)2	120.1000	0.252	2	120.1000	0.063	2	119.7772	1.642	5	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	C[6]-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]2H)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CC[6]C)(O)	O(CC[6a]C)	C(C[6]C[6]2H)(CC[6a]O)(CCH)	119.6025	1.273	2	119.6025	1.622	2	119.6025	1.622	2	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(C[6a]C[6a]2)(CCP)(O)	O(CC[6a]C)	C(PC[6a]3)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(CCP)(O)	O(CC[6a]C)	C(PC[6a]3)(CC[6a]O)(CCO)	121.8280	0.484	2	121.8280	0.234	2	121.3240	0.879	3	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(C[6a]C[6a]2)(CCP)(O)	O(CC[6a]C)	C(PC[6a]3)(CC[6a]O)(CC[5]O)	C(C[6a]C[6a]2)(CCP)(O)	O(CC[6a]C)	C(PC[6a]3)(CC[6a]O)(CC[5]O)	120.3160	0.000	1	120.3160	0.000	1	121.3240	0.879	3	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	S-4:C-3:C-3:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(SC[6a]OO)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(SC[6a]OO)(CC[6a]H)(CC[6a]O)	118.8090	0.743	3	118.8090	0.553	3	118.7165	0.403	4	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	C[6a]-3:C-3:O-1:	C-3:	S-4:C-3:C-3:	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(SC[6a]OO)(CC[6a]I)(CC[6a]O)	C(C[6a]C[6a]2)(CCS)(O)	O(CC[6a]C)	C(SC[6a]OO)(CC[6a]I)(CC[6a]O)	118.4390	0.000	1	118.4390	0.000	1	118.7165	0.403	4	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[5]H)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	C(NC[5]H)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	121.9410	0.000	1	121.9410	0.000	1	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6]H)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	C(NC[6]H)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	122.0066	0.761	8	122.0066	0.579	8	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6]H)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6]H)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	121.4745	0.476	2	121.4745	0.226	2	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CCHH)(CHH)(CNO)	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CCHH)(CHH)(CNO)	121.8150	0.007	2	121.8150	0.000	2	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	119.4077	0.504	4	119.4077	0.254	4	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6a]C)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	120.5408	1.446	6	120.5408	2.090	6	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]C[5])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6a]C[5])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	118.4580	0.000	1	118.4580	0.000	1	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]C[6])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6a]C[6])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	117.7870	0.072	2	117.7870	0.005	2	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CB[6]HH)(CHH)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CB[6]HH)(CHH)(CNO)	118.8230	0.413	2	118.8230	0.171	2	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCHH)(CHH)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CCHH)(CHH)(CNO)	120.5520	0.000	1	120.5520	0.000	1	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]HH)(CHS)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CC[6a]HH)(CHS)(CNO)	118.7251	0.377	7	118.7251	0.142	7	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CH3)(CCH)(CNO)	120.6666	1.439	5	120.6666	2.070	5	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6a]H)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	121.1660	0.000	1	121.1660	0.000	1	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]N)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6a]N)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	121.5340	0.000	1	121.5340	0.000	1	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]N[5])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6a]N[5])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	123.0395	0.223	2	123.0395	0.050	2	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NC[6a]N[6a])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NC[6a]N[6a])(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	121.7120	0.000	1	121.7120	0.000	1	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NN[5]C)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NN[5]C)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	122.7567	0.919	7	122.7567	0.844	7	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(NN[5]H)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	C(NN[5]H)(CCC)(O)	O(CCN)	C(CH3)(CHH)(CNO)	123.0122	0.371	4	123.0122	0.138	4	120.9461	3.087	57	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:3:3:	N-3:C-3:O-1:	C-3:	S-4:C-3:C-3:	C(NC[6a]H)(CCS)(O)	O(CCN)	C(SCCO)(CNO)(COO)	C(NC[6a]H)(CCS)(O)	O(CCN)	C(SCCO)(CNO)(COO)	121.2125	0.080	2	121.2125	0.006	2	121.2125	0.006	2	120.8355	3.629	120	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:3:1:	3:	4:4:3:	N-3:C-3:O-1:	C-3:	P-4:P-4:C-3:	C(NC[6a]Sn)(CPP)(O)	O(CCN)	C(PC[6a]2N)(PC[6a]2S)(CNO)	C(NC[6a]Sn)(CPP)(O)	O(CCN)	C(PC[6a]2N)(PC[6a]2S)(CNO)	121.9640	0.000	1	121.9640	0.000	1	121.9640	0.000	1	121.9640	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:2:1:	C-3:C-4:O-1:	C-3:	C-3:N-2:Cl-1:	C(CClN)(CH3)(O)	O(CCC)	C(CCO)(NN)(Cl)	C(CClN)(CH3)(O)	O(CCC)	C(CCO)(NN)(Cl)	120.4052	0.570	6	120.4052	0.324	6	120.4052	0.324	6	120.4052	0.324	6	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(CH3)(O)	O(CCC)	C(CCN)(CCO)(Br)	C(CBrC)(CH3)(O)	O(CCC)	C(CCN)(CCO)(Br)	120.4070	1.117	4	120.4070	1.247	4	120.4070	1.247	4	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CC3)(O)	O(CCC)	C(C[5]N[5]O[5])(CCO)(H)	C(CC[5]H)(CC3)(O)	O(CCC)	C(C[5]N[5]O[5])(CCO)(H)	122.4020	0.000	1	122.4020	0.000	1	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCl3)(O)	O(CCC)	C(C[5]C[5]N[5])(CCO)(H)	C(CC[5]H)(CCl3)(O)	O(CCC)	C(C[5]C[5]N[5])(CCO)(H)	126.7620	0.000	1	126.7620	0.000	1	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CFeCH)(O)	O(CCC)	C(C[5]S[5]2)(CCO)(H)	C(CC[5]H)(CFeCH)(O)	O(CCC)	C(C[5]S[5]2)(CCO)(H)	122.4180	0.000	1	122.4180	0.000	1	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5,5]O[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5,5]O[5])(CCO)(H)	121.0000	0.000	1	121.0000	0.000	1	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5,6a]N[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5,6a]N[5])(CCO)(H)	122.2745	0.063	2	122.2745	0.004	2	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5]N[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5]N[5])(CCO)(H)	121.7340	0.000	1	121.7340	0.000	1	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5]O[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]C[5]O[5])(CCO)(H)	122.5350	0.000	1	122.5350	0.000	1	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]N[5]S[5])(CCO)(H)	C(CC[5]H)(CH3)(O)	O(CCC)	C(C[5]N[5]S[5])(CCO)(H)	122.4480	0.000	1	122.4480	0.000	1	122.6498	2.616	9	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CC3)(O)	O(CCC)	C(C[6]C[6]2)(CCO)(H)	C(CC[6]H)(CC3)(O)	O(CCC)	C(C[6]C[6]2)(CCO)(H)	122.7660	0.000	1	122.7660	0.000	1	120.2864	6.163	11	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCCH)(O)	O(CCC)	C(C[6]C[5,6]C[6])(CCO)(H)	C(CC[6]H)(CCCH)(O)	O(CCC)	C(C[6]C[5,6]C[6])(CCO)(H)	117.7914	0.493	5	117.7914	0.243	5	120.2864	6.163	11	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CCHH)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CCHH)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)(H)	121.2460	0.000	1	121.2460	0.000	1	120.2864	6.163	11	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)(H)	C(CC[6]H)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)(H)	122.2500	0.646	2	122.2500	0.418	2	120.2864	6.163	11	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(O)	O(CCC)	C(C[6]C[6]O[6])(CCO)(H)	C(CC[6]H)(CH3)(O)	O(CCC)	C(C[6]C[6]O[6])(CCO)(H)	123.6430	0.000	1	123.6430	0.000	1	120.2864	6.163	11	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:H-1:	C(CC[6]H)(CH3)(O)	O(CCC)	C(C[6]N[6]2)(CCO)(H)	C(CC[6]H)(CH3)(O)	O(CCC)	C(C[6]N[6]2)(CCO)(H)	122.0380	0.000	1	122.0380	0.000	1	120.2864	6.163	11	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCHH)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]O)(CCHH)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	118.8450	0.000	1	118.8450	0.000	1	119.4570	0.749	2	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]O)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	120.0690	0.000	1	120.0690	0.000	1	119.4570	0.749	2	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:1:	C-3:C-4:O-1:	C-3:	N[5]-3:C-3:O-1:	C(CN[5]O)(CCCO)(O)	O(CCC)	C(N[5]C[5]2)(CCO)(O)	C(CN[5]O)(CCCO)(O)	O(CCC)	C(N[5]C[5]2)(CCO)(O)	119.0490	0.000	1	119.0490	0.000	1	119.0490	0.000	1	120.9848	4.889	27	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:2:	C-3:C-4:O-1:	C-3:	C[5a]-3:C-3:C-2:	C(CC[5a]C)(CC3)(O)	O(CCC)	C(C[5a]C[5a]N[5a])(CCO)(CN)	C(CC[5a]C)(CC3)(O)	O(CCC)	C(C[5a]C[5a]N[5a])(CCO)(CN)	120.0690	0.000	1	120.0690	0.000	1	119.4470	0.774	2	120.5247	2.260	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:2:	C-3:C-4:O-1:	C-3:	C[5a]-3:C-3:C-2:	C(CC[5a]C)(CCHH)(O)	O(CCC)	C(C[5a]C[5a]S[5a])(CCO)(CN)	C(CC[5a]C)(CCHH)(O)	O(CCC)	C(C[5a]C[5a]S[5a])(CCO)(CN)	118.8250	0.000	1	118.8250	0.000	1	119.4470	0.774	2	120.5247	2.260	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:2:	C-3:C-4:O-1:	C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CC)	C(CC[6a]C)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CC)	121.1170	0.000	1	121.1170	0.000	1	121.2885	0.059	2	120.5247	2.260	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:2:	C-3:C-4:O-1:	C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CRu)	C(CC[6a]C)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CRu)	121.4600	0.000	1	121.4600	0.000	1	121.2885	0.059	2	120.5247	2.260	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:2:	C-3:C-4:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(CCHH)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(NN)	C(CC[6a]N)(CCHH)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(NN)	123.1400	0.000	1	123.1400	0.000	1	121.1060	8.274	2	120.5247	2.260	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:2:	C-3:C-4:O-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(CCHH)(O)	O(CCC)	C(C[6a]C[6a]N[6a])(CCO)(NN)	C(CC[6a]N)(CCHH)(O)	O(CCC)	C(C[6a]C[6a]N[6a])(CCO)(NN)	119.0720	0.000	1	119.0720	0.000	1	121.1060	8.274	2	120.5247	2.260	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:2:	C-3:C-4:O-1:	C-3:	N[6]-3:C-3:N-2:	C(CN[6]N)(CH3)(O)	O(CCC)	C(N[6]C[6]2)(CCO)(NN)	C(CN[6]N)(CH3)(O)	O(CCC)	C(N[6]C[6]2)(CCO)(NN)	119.9900	0.000	1	119.9900	0.000	1	119.9900	0.000	1	120.5247	2.260	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5,6a]C[5])(CCO)(CHO)	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5,6a]C[5])(CCO)(CHO)	120.1300	0.000	1	120.1300	0.000	1	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5]O[5])(CCO)(COO)	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5]O[5])(CCO)(COO)	121.1700	0.000	1	121.1700	0.000	1	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]S[5]2)(CC[5]O)(CCO)	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]S[5]2)(CC[5]O)(CCO)	121.7260	0.000	1	121.7260	0.000	1	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5,6a]O[5])(CCO)2	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5,6a]O[5])(CCO)2	118.9425	2.481	2	118.9425	6.157	2	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]N[5])(CCO)(COO)	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]N[5])(CCO)(COO)	120.9160	0.000	1	120.9160	0.000	1	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]N[5]S[5])(CCO)2	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]N[5]S[5])(CCO)2	119.1780	1.697	2	119.1780	2.880	2	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]S[5]2)(CC[6a]O)(CCO)	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]S[5]2)(CC[6a]O)(CCO)	120.6150	0.000	1	120.6150	0.000	1	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]Se[5]N[5])(CCO)2	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]Se[5]N[5])(CCO)2	119.6720	1.444	2	119.6720	2.085	2	120.0129	2.050	11	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(CC[6a]C[5])(CH3)(O)	O(CCC)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCO)	C(CC[6a]C[5])(CH3)(O)	O(CCC)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCO)	117.8190	0.502	2	117.8190	0.252	2	117.8190	0.252	2	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5a]-3:C-3:C-3:	C(CC[5a]C)(CH3)(O)	O(CCC)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C(CC[5a]C)(CH3)(O)	O(CCC)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	118.5530	0.692	2	118.5530	0.478	2	118.5530	0.478	2	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[5a]-3:C[5]-3:C-3:	C(CC[5a]C[5])(CH3)(O)	O(CCC)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C(CC[5a]C[5])(CH3)(O)	O(CCC)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	122.8160	0.000	1	122.8160	0.000	1	122.8160	0.000	1	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2)(CCO)2	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2)(CCO)2	120.4679	1.412	8	120.4679	1.993	8	120.7918	1.507	12	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)2	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6])(CCO)2	121.5165	0.293	2	121.5165	0.086	2	120.7918	1.507	12	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[6]-3:C-3:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]N[6]2)(CCO)2	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]N[6]2)(CCO)2	121.3630	0.013	2	121.3630	0.000	2	120.7918	1.507	12	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)2	121.1201	0.629	15	121.1201	0.396	15	121.1201	0.396	15	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	C[6a]-3:C[5]-3:C-3:	C(CC[6a]C[5])(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C(CC[6a]C[5])(CH3)(O)	O(CCC)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	121.3120	0.000	1	121.3120	0.000	1	121.3120	0.000	1	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	N[4]-3:C-3:C-3:	C(CN[4]C)(CCHH)(O)	O(CCC)	C(N[4]C[4]2)(CCO)(COO)	C(CN[4]C)(CCHH)(O)	O(CCC)	C(N[4]C[4]2)(CCO)(COO)	121.5700	0.000	1	121.5700	0.000	1	121.5700	0.000	1	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(CH3)(O)	O(CCC)	C(N[5a]C[5a]N[5a])(CCO)2	C(CN[5a]C)(CH3)(O)	O(CCC)	C(N[5a]C[5a]N[5a])(CCO)2	119.7995	0.070	2	119.7995	0.005	2	119.7995	0.005	2	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:3:3:	C-3:C-4:O-1:	C-3:	S[5]-3:C-3:C-3:	C(CS[5]C)(CH3)(O)	O(CCC)	C(S[5]C[5,6]C[5])(CCO)(COO)	C(CS[5]C)(CH3)(O)	O(CCC)	C(S[5]C[5,6]C[5])(CCO)(COO)	121.0240	0.000	1	121.0240	0.000	1	121.0240	0.000	1	120.5315	1.768	48	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5]2)(CH3)(CCO)	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5]2)(CH3)(CCO)	119.9360	0.000	1	119.9360	0.000	1	121.1220	2.813	2	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[5]-3:C-4:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]O[5])(CCHH)(CCO)	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]O[5])(CCHH)(CCO)	122.3080	0.000	1	122.3080	0.000	1	121.1220	2.813	2	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[5]-3:S-4:C-3:	C(CC[5]S)(CH3)(O)	O(CCC)	C(C[5]N[5]O[5])(SCOO)(CCO)	C(CC[5]S)(CH3)(O)	O(CCC)	C(C[5]N[5]O[5])(SCOO)(CCO)	118.9710	0.000	1	118.9710	0.000	1	118.9710	0.000	1	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[5a]-3:C-4:C-3:	C(CC[5a]C)(CCHH)(O)	O(CCC)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C(CC[5a]C)(CCHH)(O)	O(CCC)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	119.6510	0.000	1	119.6510	0.000	1	119.6510	0.000	1	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[6]-3:C-4:C-3:	C(CC[6]C)(CCHH)(O)	O(CCC)	C(C[6]C[6]O[6])(CH3)(CCO)	C(CC[6]C)(CCHH)(O)	O(CCC)	C(C[6]C[6]O[6])(CH3)(CCO)	124.1630	0.274	2	124.1630	0.075	2	123.1353	3.841	6	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[6]-3:C-4:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6])(CH3)(CCO)	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6])(CH3)(CCO)	120.2520	0.000	1	120.2520	0.000	1	123.1353	3.841	6	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[6]-3:C-4:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	124.5985	0.142	2	124.5985	0.020	2	123.1353	3.841	6	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	3:4:3:	C-3:C-4:O-1:	C-3:	C[6]-3:C-4:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	121.0370	0.000	1	121.0370	0.000	1	123.1353	3.841	6	121.9678	5.109	10	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:1:	C-3:C-4:O-1:	C-3:	P-4:C-3:Cl-1:	C(CClP)(CF3)(O)	O(CCC)	C(PC[6a]3)(CCO)(Cl)	C(CClP)(CF3)(O)	O(CCC)	C(PC[6a]3)(CCO)(Cl)	123.4870	0.000	1	123.4870	0.000	1	123.4870	0.000	1	123.4870	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:2:	C-3:C-4:O-1:	C-3:	C[6]-4:C-3:C-2:	C(CC[6]C)(CC3)(O)	O(CCC)	C(C[6]O[6]2C)(CCO)(CO)	C(CC[6]C)(CC3)(O)	O(CCC)	C(C[6]O[6]2C)(CCO)(CO)	119.1310	0.000	1	119.1310	0.000	1	119.1310	0.000	1	119.1310	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5]N[5]H)(CCH)(CCO)	C(CC[5]C)(CCHH)(O)	O(CCC)	C(C[5]C[5]N[5]H)(CCH)(CCO)	119.6020	0.000	1	119.6020	0.000	1	119.8688	0.146	4	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5,6a]C[5]N)(CCO)(CHH)	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5,6a]C[5]N)(CCO)(CHH)	120.4000	0.000	1	120.4000	0.000	1	119.8688	0.146	4	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]2H)(CC[6a]H)(CCO)	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]2H)(CC[6a]H)(CCO)	119.5770	0.000	1	119.5770	0.000	1	119.8688	0.146	4	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]N[5]H)(CCH)(CCO)	C(CC[5]C)(CH3)(O)	O(CCC)	C(C[5]C[5]N[5]H)(CCH)(CCO)	119.8960	0.000	1	119.8960	0.000	1	119.8688	0.146	4	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[5]-4:C[5]-3:C-3:	C(CC[5]2)(CHHO)(O)	O(CCC)	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	C(CC[5]2)(CHHO)(O)	O(CCC)	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	123.5060	0.000	2	123.5060	0.000	2	123.5060	0.000	2	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2C)(CCO)(CHH)	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2C)(CCO)(CHH)	119.3170	0.000	1	119.3170	0.000	1	120.1026	0.899	5	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2H)(CC[5a]H)(CCO)	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2H)(CC[5a]H)(CCO)	119.3160	0.000	1	119.3160	0.000	1	120.1026	0.899	5	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2O)(CC[6a]H)(CCO)	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]2O)(CC[6a]H)(CCO)	121.1060	0.399	2	121.1060	0.159	2	120.1026	0.899	5	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:3:3:	C-3:C-4:O-1:	C-3:	C[6]-4:C-3:C-3:	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6]H)(CCO)(CHH)	C(CC[6]C)(CH3)(O)	O(CCC)	C(C[6]C[6]N[6]H)(CCO)(CHH)	119.6680	0.000	1	119.6680	0.000	1	120.1026	0.899	5	120.6364	2.429	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	3:4:1:	3:	4:4:3:	C-3:C-4:O-1:	C-3:	Si[6]-4:P-4:C-3:	C(CSi[6]P)(CH3)(O)	O(CCC)	C(Si[6]N[6]2H)(PC[6a]3)(CCO)	C(CSi[6]P)(CH3)(O)	O(CCC)	C(Si[6]N[6]2H)(PC[6a]3)(CCO)	122.3980	0.141	2	122.3980	0.020	2	122.3980	0.020	2	122.3980	0.020	2	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	2:3:2:	C-4:C-3:O-1:	C-3:	N-2:C-3:C-2:	C(CC3)(CCN)(O)	O(CCC)	C(NC[5,6])(CCO)(CN)	C(CC3)(CCN)(O)	O(CCC)	C(NC[5,6])(CCO)(CN)	115.2510	0.000	1	115.2510	0.000	1	115.2510	0.000	1	115.2510	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	2:3:3:	C-4:C-3:O-1:	C-3:	N-2:C-3:N-3:	C(CC3)(CNN)(O)	O(CCC)	C(NC[6a])(CCO)(NCS)	C(CC3)(CNN)(O)	O(CCC)	C(NC[6a])(CCO)(NCS)	116.1020	0.000	1	116.1020	0.000	1	116.1020	0.000	1	119.3741	2.165	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	2:3:3:	C-4:C-3:O-1:	C-3:	S-2:C-3:C-3:	C(CH3)(CCS)(O)	O(CCC)	C(SC[5])(CCO)2	C(CH3)(CCS)(O)	O(CCC)	C(SC[5])(CCO)2	119.9727	0.453	3	119.9727	0.205	3	119.9195	0.100	6	119.3741	2.165	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	2:3:3:	C-4:C-3:O-1:	C-3:	S-2:C-3:C-3:	C(CH3)(CCS)(O)	O(CCC)	C(SC[5a])(CCO)2	C(CH3)(CCS)(O)	O(CCC)	C(SC[5a])(CCO)2	119.7720	0.132	2	119.7720	0.017	2	119.9195	0.100	6	119.3741	2.165	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	2:3:3:	C-4:C-3:O-1:	C-3:	S-2:C-3:C-3:	C(CH3)(CCS)(O)	O(CCC)	C(SC[6a])(CCO)2	C(CH3)(CCS)(O)	O(CCC)	C(SC[6a])(CCO)2	120.0550	0.000	1	120.0550	0.000	1	119.9195	0.100	6	119.3741	2.165	7	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	2:4:3:	C-4:C-3:O-1:	C-3:	N-2:C-4:C-3:	C(CH3)(CCN)(O)	O(CCC)	C(NC[6a])(CH3)(CCO)	C(CH3)(CCN)(O)	O(CCC)	C(NC[6a])(CH3)(CCO)	118.9070	0.000	1	118.9070	0.000	1	118.9070	0.000	1	118.9070	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:1:1:	C-4:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(CCHH)(CHH)(O)	O(CCC)	C(CCO)(H)2	C(CCHH)(CHH)(O)	O(CCC)	C(CCO)(H)2	121.7490	0.160	2	121.7490	0.026	2	121.8247	0.030	3	120.9064	0.771	8	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:1:1:	C-4:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(CH3)(CHH)(O)	O(CCC)	C(CCO)(H)2	C(CH3)(CHH)(O)	O(CCC)	C(CCO)(H)2	121.9760	0.000	1	121.9760	0.000	1	121.8247	0.030	3	120.9064	0.771	8	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:1:1:	C-4:C-3:O-1:	C-3:	C-3:O-1:O-1:	C(CCHH)(COO)(O)	O(CCC)	C(CCO)(O)2	C(CCHH)(COO)(O)	O(CCC)	C(CCO)(O)2	120.1167	0.223	4	120.1167	0.050	4	120.1167	0.050	4	120.9064	0.771	8	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:1:1:	C[5,5,6]-4:C-3:O-1:	C-3:	C-3:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CHH)(O)	O(CC[5,5,6]C)	C(CC[5,5,6]O)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CHH)(O)	O(CC[5,5,6]C)	C(CC[5,5,6]O)(H)2	121.3100	0.000	1	121.3100	0.000	1	121.3100	0.000	1	120.9064	0.771	8	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C-4:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(CCHN)(CHN)(O)	O(CCC)	C(CCO)(NN)(H)	C(CCHN)(CHN)(O)	O(CCC)	C(CCO)(NN)(H)	123.1190	0.000	1	123.1190	0.000	1	123.1190	0.000	1	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CBrCH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CBrCH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	121.9450	0.000	1	121.9450	0.000	1	120.1393	2.269	9	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CCHH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CCHH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	118.9177	0.788	4	118.9177	0.621	4	120.1393	2.269	9	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CC[6]HH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CC[6]HH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	121.0040	0.000	1	121.0040	0.000	1	120.1393	2.269	9	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CClCH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	C(CClCH)(COO)(O)	O(CCC)	C(CCO)(OC)(O)	122.6430	0.000	1	122.6430	0.000	1	120.1393	2.269	9	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CH3)(COO)(O)	O(CCC)	C(CCO)(OH)(O)	C(CH3)(COO)(O)	O(CCC)	C(CCO)(OH)(O)	119.9620	0.000	1	119.9620	0.000	1	120.1393	2.269	9	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(CH3)(COO)(O)	O(CCC)	C(CCO)(ORu)(O)	C(CH3)(COO)(O)	O(CCC)	C(CCO)(ORu)(O)	120.0290	0.000	1	120.0290	0.000	1	120.1393	2.269	9	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[3]-4:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(C[3]C[3]N[3]H)(CHN)(O)	O(CC[3]C)	C(CC[3]O)(NN)(H)	C(C[3]C[3]N[3]H)(CHN)(O)	O(CC[3]C)	C(CC[3]O)(NN)(H)	123.6310	0.000	1	123.6310	0.000	1	123.6310	0.000	1	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[3]-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[3]C[3,5]C[3]H)(COO)(O)	O(CC[3]C)	C(CC[3]O)(OC)(O)	C(C[3]C[3,5]C[3]H)(COO)(O)	O(CC[3]C)	C(CC[3]O)(OC)(O)	120.8300	0.470	2	120.8300	0.220	2	120.6947	0.105	4	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[3]-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[3]C[3]2H)(COO)(O)	O(CC[3]C)	C(CC[3]O)(OC)(O)	C(C[3]C[3]2H)(COO)(O)	O(CC[3]C)	C(CC[3]O)(OC)(O)	120.5595	0.151	2	120.5595	0.023	2	120.6947	0.105	4	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[3x6]-4:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(C[3x6]C[6,6]3)(CHN)(O)	O(CC[3x6]C)	C(CC[3x6]O)(NN)(H)	C(C[3x6]C[6,6]3)(CHN)(O)	O(CC[3x6]C)	C(CC[3x6]O)(NN)(H)	121.4140	0.086	2	121.4140	0.007	2	121.4140	0.007	2	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[5]-4:C-3:O-1:	C-3:	C-3:N-2:H-1:	C(C[5]C[5]N[5]H)(CHN)(O)	O(CC[5]C)	C(CC[5]O)(NN)(H)	C(C[5]C[5]N[5]H)(CHN)(O)	O(CC[5]C)	C(CC[5]O)(NN)(H)	125.0600	0.000	1	125.0600	0.000	1	125.0600	0.000	1	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[5]-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]O[5]C)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	C(C[5]C[5,5]O[5]C)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	119.5620	0.000	1	119.5620	0.000	1	118.5628	3.728	6	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[5]-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5]C[5,5a]C[5]H)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	C(C[5]C[5,5a]C[5]H)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	117.3240	0.000	1	117.3240	0.000	1	118.5628	3.728	6	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[5]-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5]C[5,6]C[5]H)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	116.1360	0.000	1	116.1360	0.000	1	118.5628	3.728	6	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[5]-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[5]C[5]2H)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	C(C[5]C[5]2H)(COO)(O)	O(CC[5]C)	C(CC[5]O)(OC)(O)	119.4517	1.981	3	119.4517	3.923	3	118.5628	3.728	6	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:1:	C[6]-4:C-3:O-1:	C-3:	C-3:O-2:O-1:	C(C[6]C[6]2H)(COO)(O)	O(CC[6]C)	C(CC[6]O)(OC)(O)	C(C[6]C[6]2H)(COO)(O)	O(CC[6]C)	C(CC[6]O)(OC)(O)	119.8125	0.697	2	119.8125	0.485	2	119.8125	0.485	2	120.3720	4.043	26	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:2:	C-4:C-3:O-1:	C-3:	C-3:C-2:C-2:	C(CCHH)(CCC)(O)	O(CCC)	C(CCO)(CN)2	C(CCHH)(CCC)(O)	O(CCC)	C(CCO)(CN)2	122.8240	0.000	1	122.8240	0.000	1	122.5615	0.138	2	119.6706	3.310	8	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:2:	C-4:C-3:O-1:	C-3:	C-3:C-2:C-2:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CN)2	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CN)2	122.2990	0.000	1	122.2990	0.000	1	122.5615	0.138	2	119.6706	3.310	8	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:2:2:	C-4:C-3:O-1:	C-3:	C-3:C-2:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(CN)(NN)	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(CN)(NN)	118.7070	0.387	6	118.7070	0.150	6	118.7070	0.150	6	119.6706	3.310	8	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CCHH)(CBrC)(O)	O(CCC)	C(CC[6a]C)(CCO)(Br)	C(CCHH)(CBrC)(O)	O(CCC)	C(CC[6a]C)(CCO)(Br)	119.4340	0.175	2	119.4340	0.031	2	119.9702	0.539	5	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CCHH)(CBrC)(O)	O(CCC)	C(CC[6a]H)(CCO)(Br)	C(CCHH)(CBrC)(O)	O(CCC)	C(CC[6a]H)(CCO)(Br)	121.1140	0.000	1	121.1140	0.000	1	119.9702	0.539	5	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(CC[5]HH)(CBrC)(O)	O(CCC)	C(CCH)(CCO)(Br)	C(CC[5]HH)(CBrC)(O)	O(CCC)	C(CCH)(CCO)(Br)	119.9345	0.490	2	119.9345	0.240	2	119.9702	0.539	5	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:F-1:	C(CF3)(CCF)(O)	O(CCC)	C(CCO)2(F)	C(CF3)(CCF)(O)	O(CCC)	C(CCO)2(F)	126.2960	0.307	2	126.2960	0.094	2	126.2960	0.094	2	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CC3)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	120.3820	0.000	1	120.3820	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	O(CCC)	C(CC[6a]C)(CCO)(H)	C(CC3)(CCH)(O)	O(CCC)	C(CC[6a]C)(CCO)(H)	117.0560	0.000	1	117.0560	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CC3)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	120.7395	0.319	2	120.7395	0.102	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC3)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	C(CC3)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	120.2493	0.235	3	120.2493	0.055	3	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CCCH)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	122.0423	0.862	6	122.0423	0.742	6	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	C(CCCH)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	118.9280	0.000	1	118.9280	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCCH)(CCH)(O)	O(CCC)	C(CC[6,6]H)(CCO)(H)	C(CCCH)(CCH)(O)	O(CCC)	C(CC[6,6]H)(CCO)(H)	121.1020	1.319	2	121.1020	1.741	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCFF)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	C(CCFF)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	126.8760	0.000	1	126.8760	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCFF)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	C(CCFF)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	125.0615	0.421	2	125.0615	0.177	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	121.1710	3.879	2	121.1710	15.048	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	120.3778	1.687	8	120.3778	2.848	8	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	122.8960	0.000	1	122.8960	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	123.6990	0.000	1	123.6990	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CCO)(CHO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CCO)(CHO)(H)	120.0630	0.000	1	120.0630	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	119.9870	0.000	1	119.9870	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5a]C[6a])(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5a]C[6a])(CCO)(H)	118.0840	0.000	1	118.0840	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	120.0665	2.088	2	120.0665	4.360	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5a]S)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[5a]S)(CCO)(H)	118.1290	0.000	1	118.1290	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6]C)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6]C)(CCO)(H)	125.2600	0.000	1	125.2600	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6]H)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6]H)(CCO)(H)	122.7500	0.000	1	122.7500	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	119.0551	0.481	7	119.0551	0.232	7	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	C(CCHH)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	120.6960	2.570	2	120.6960	6.603	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHN)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	C(CCHN)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	123.2910	0.000	1	123.2910	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHO)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CCHO)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	120.8300	1.788	2	120.8300	3.195	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCHO)(CCH)(O)	O(CCC)	C(CCO)2(H)	C(CCHO)(CCH)(O)	O(CCC)	C(CCO)2(H)	120.7610	0.000	1	120.7610	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCOO)(CCH)(O)	O(CCC)	C(CCO)(CSS)(H)	C(CCOO)(CCH)(O)	O(CCC)	C(CCO)(CSS)(H)	124.8110	0.000	1	124.8110	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[4]HH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	C(CC[4]HH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	122.6720	0.000	1	122.6720	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CBrC)(CCO)(H)	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CBrC)(CCO)(H)	118.0760	0.000	1	118.0760	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	119.2700	2.749	4	119.2700	7.555	4	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CCO)(CHI)(H)	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CCO)(CHI)(H)	118.9730	0.000	1	118.9730	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CCO)(CHO)(H)	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CCO)(CHO)(H)	130.4900	0.000	1	130.4900	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CC[6]C)(CCO)(H)	C(CC[5]HH)(CCH)(O)	O(CCC)	C(CC[6]C)(CCO)(H)	118.2290	0.000	1	118.2290	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6]CH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CC[6]CH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	119.5130	0.000	1	119.5130	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	C(CC[6]HH)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	124.6320	0.000	1	124.6320	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6]HH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CC[6]HH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	119.4210	0.122	2	119.4210	0.015	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6a]2H)(CCH)(O)	O(CCC)	C(CC[6]Cl)(CCO)(H)	C(CC[6a]2H)(CCH)(O)	O(CCC)	C(CC[6]Cl)(CCO)(H)	124.1830	0.000	1	124.1830	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(O)	O(CCC)	C(CCO)2(H)	C(CC[6a]HH)(CCH)(O)	O(CCC)	C(CCO)2(H)	121.1130	0.000	1	121.1130	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CC[6a]HH)(CCH)(O)	O(CCC)	C(CC[3]H)(CCO)(H)	C(CC[6a]HH)(CCH)(O)	O(CCC)	C(CC[3]H)(CCO)(H)	122.5420	0.000	1	122.5420	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCl2H)(CCH)(O)	O(CCC)	C(CC[6a]N)(CCO)(H)	C(CCl2H)(CCH)(O)	O(CCC)	C(CC[6a]N)(CCO)(H)	128.6620	0.000	1	128.6620	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCl3)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	C(CCl3)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	125.9010	0.000	1	125.9010	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CCl3)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	C(CCl3)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	125.4400	0.000	1	125.4400	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CClHH)(CCH)(O)	O(CCC)	C(CC[6a]Cl)(CCO)(H)	C(CClHH)(CCH)(O)	O(CCC)	C(CC[6a]Cl)(CCO)(H)	125.7590	0.000	1	125.7590	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CF3)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	127.0793	1.368	3	127.0793	1.872	3	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	C(CF3)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	129.7275	2.869	2	129.7275	8.230	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	O(CCC)	C(CCO)2(H)	C(CF3)(CCH)(O)	O(CCC)	C(CCO)2(H)	128.6829	1.527	8	128.6829	2.330	8	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	O(CCC)	C(CC[6a]N)(CCO)(H)	C(CF3)(CCH)(O)	O(CCC)	C(CC[6a]N)(CCO)(H)	126.5030	0.000	1	126.5030	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	C(CF3)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	128.3560	0.000	1	128.3560	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CF3)(CCH)(O)	O(CCC)	C(CN[5]C)(CCO)(H)	C(CF3)(CCH)(O)	O(CCC)	C(CN[5]C)(CCO)(H)	131.2730	0.000	1	131.2730	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CCC)(CCO)(H)	124.1870	0.000	1	124.1870	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	118.5632	2.536	4	118.5632	6.431	4	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CCN)(CCO)(H)	123.1746	0.642	55	123.1746	0.412	55	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CCO)(CHN)(H)	122.3010	0.057	2	122.3010	0.003	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CCO)(CHO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CCO)(CHO)(H)	121.4527	2.107	4	121.4527	4.440	4	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CCO)(CNN)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CCO)(CNN)(H)	125.1420	0.000	1	125.1420	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CCO)2(H)	C(CH3)(CCH)(O)	O(CCC)	C(CCO)2(H)	123.5949	2.532	21	123.5949	6.411	21	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[4]H)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[4]H)(CCO)(H)	118.9380	0.000	1	118.9380	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[5,6]H)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[5,6]H)(CCO)(H)	123.1180	0.000	1	123.1180	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[5]H)(CCO)(H)	119.4085	0.800	2	119.4085	0.640	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[5a]H)(CCO)(H)	117.6990	1.807	2	117.6990	3.267	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[6]H)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[6]H)(CCO)(H)	119.7306	0.840	5	119.7306	0.706	5	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]C)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]C)(CCO)(H)	123.6245	0.756	2	123.6245	0.571	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	120.1940	0.954	21	120.1940	0.910	21	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]N)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]N)(CCO)(H)	122.4430	0.000	1	122.4430	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]O)(CCO)(H)	121.7802	0.355	6	121.7802	0.126	6	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]S)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CC[6a]S)(CCO)(H)	124.3650	0.229	2	124.3650	0.052	2	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CN[5a]H)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CN[5a]H)(CCO)(H)	118.6030	0.000	1	118.6030	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CH3)(CCH)(O)	O(CCC)	C(CP[5]Os)(CCO)(H)	C(CH3)(CCH)(O)	O(CCC)	C(CP[5]Os)(CCO)(H)	118.7530	0.000	1	118.7530	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CHHN)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CHHN)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	123.3190	0.382	4	123.3190	0.146	4	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CHHO)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	C(CHHO)(CCH)(O)	O(CCC)	C(CCH)(CCO)(H)	119.3880	0.000	1	119.3880	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CHHO)(CCH)(O)	O(CCC)	C(CCO)2(H)	C(CHHO)(CCH)(O)	O(CCC)	C(CCO)2(H)	119.9810	0.000	1	119.9810	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CHHO)(CCH)(O)	O(CCC)	C(CC[6]H)(CCO)(H)	C(CHHO)(CCH)(O)	O(CCC)	C(CC[6]H)(CCO)(H)	118.9740	0.000	1	118.9740	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CN[5]HH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CN[5]HH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	123.6890	0.000	1	123.6890	0.000	1	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(CPdCH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	C(CPdCH)(CCH)(O)	O(CCC)	C(CC[6a]H)(CCO)(H)	120.0680	1.311	6	120.0680	1.717	6	122.2685	8.346	236	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:C-3:O-1:	C(CH3)(CCO)(O)	O(CCC)	C(CCO)(CCP)(O)	C(CH3)(CCO)(O)	O(CCC)	C(CCO)(CCP)(O)	119.0310	0.000	1	119.0310	0.000	1	119.0310	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(CCHH)(CNO)(O)	O(CCC)	C(CCO)(NCH)(O)	C(CCHH)(CNO)(O)	O(CCC)	C(CCO)(NCH)(O)	118.0380	0.000	1	118.0380	0.000	1	118.8190	1.220	2	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(CC[6a]BrH)(CNO)(O)	O(CCC)	C(CCO)(NHH)(O)	C(CC[6a]BrH)(CNO)(O)	O(CCC)	C(CCO)(NHH)(O)	119.6000	0.000	1	119.6000	0.000	1	118.8190	1.220	2	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[6]HH)(CC[5]H)(O)	O(CCC)	C(C[5]C[5]O[5])(CCO)(H)	C(CC[6]HH)(CC[5]H)(O)	O(CCC)	C(C[5]C[5]O[5])(CCO)(H)	120.4940	0.000	1	120.4940	0.000	1	120.4940	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]HH)(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	C(CC[6a]HH)(CC[6a]O)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(O)	119.8400	0.000	1	119.8400	0.000	1	119.8400	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	N-3:C-3:H-1:	C(CH3)(CHN)(O)	O(CCC)	C(NPdN)(CCO)(H)	C(CH3)(CHN)(O)	O(CCC)	C(NPdN)(CCO)(H)	121.3060	0.000	1	121.3060	0.000	1	121.3060	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(CCCH)(CNO)(O)	O(CCC)	C(NC[6a]H)(CCO)(O)	C(CCCH)(CNO)(O)	O(CCC)	C(NC[6a]H)(CCO)(O)	119.8210	0.000	1	119.8210	0.000	1	120.9450	0.508	6	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(CC[6a]ClH)(CNO)(O)	O(CCC)	C(NC[6a]C)(CCO)(O)	C(CC[6a]ClH)(CNO)(O)	O(CCC)	C(NC[6a]C)(CCO)(O)	121.1390	0.579	4	121.1390	0.336	4	120.9450	0.508	6	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C-4:C-3:O-1:	C-3:	N-3:C-3:O-1:	C(CHSS)(CNO)(O)	O(CCC)	C(NC[6a]H)(CCO)(O)	C(CHSS)(CNO)(O)	O(CCC)	C(NC[6a]H)(CCO)(O)	121.2930	0.000	1	121.2930	0.000	1	120.9450	0.508	6	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[3]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[3]C[3]2C)(CCH)(O)	O(CC[3]C)	C(CC[6a]O)(CC[3]O)(H)	C(C[3]C[3]2C)(CCH)(O)	O(CC[3]C)	C(CC[6a]O)(CC[3]O)(H)	120.8560	0.000	1	120.8560	0.000	1	121.3227	5.289	3	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[3]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[3]C[3]2H)(CCH)(O)	O(CC[3]C)	C(CC[6a]N)(CC[3]O)(H)	C(C[3]C[3]2H)(CCH)(O)	O(CC[3]C)	C(CC[6a]N)(CC[3]O)(H)	123.8200	0.000	1	123.8200	0.000	1	121.3227	5.289	3	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[3]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[3]C[3]O[3]C)(CCH)(O)	O(CC[3]C)	C(CC[5a]C[6a])(CC[3]O)(H)	C(C[3]C[3]O[3]C)(CCH)(O)	O(CC[3]C)	C(CC[5a]C[6a])(CC[3]O)(H)	119.2920	0.000	1	119.2920	0.000	1	121.3227	5.289	3	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[3]-4:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	O(CC[3]C)	C(C[6a]C[6a]2)(CC[3]O)(O)	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	O(CC[3]C)	C(C[6a]C[6a]2)(CC[3]O)(O)	121.9400	0.000	1	121.9400	0.000	1	121.9400	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[3x6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[3x6]C[6,6]3)(CCH)(O)	O(CC[3x6]C)	C(CC[3x6]O)(CC[6a]H)(H)	C(C[3x6]C[6,6]3)(CCH)(O)	O(CC[3x6]C)	C(CC[3x6]O)(CC[6a]H)(H)	120.3430	0.000	1	120.3430	0.000	1	120.3430	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[4]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[4]C[4]2H)(CCH)(O)	O(CC[4]C)	C(CC[6a]H)(CC[4]O)(H)	C(C[4]C[4]2H)(CCH)(O)	O(CC[4]C)	C(CC[6a]H)(CC[4]O)(H)	123.0155	0.016	2	123.0155	0.000	2	123.0155	0.000	2	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5,6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5,6]C[5,5,6]2H)(CCH)(O)	O(CC[5,6]C)	C(CC[5,6]O)(CC[6a]H)(H)	C(C[5,6]C[5,5,6]2H)(CCH)(O)	O(CC[5,6]C)	C(CC[5,6]O)(CC[6a]H)(H)	122.6910	0.000	1	122.6910	0.000	1	122.1022	0.857	6	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5,6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(O)	O(CC[5,6]C)	C(CC[5,6]O)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(O)	O(CC[5,6]C)	C(CC[5,6]O)(CCH)(H)	121.9844	0.984	5	121.9844	0.967	5	122.1022	0.857	6	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5,6]-4:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(O)	O(CC[5,6]C)	C(CC[5,6]O)(NCC)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(O)	O(CC[5,6]C)	C(CC[5,6]O)(NCC)(O)	120.2650	0.000	1	120.2650	0.000	1	120.2650	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCC)(H)	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCC)(H)	121.0640	0.000	1	121.0640	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CSS)(H)	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CSS)(H)	123.2140	0.938	5	123.2140	0.881	5	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)2(H)	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)2(H)	119.9180	0.000	1	119.9180	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5a]H)(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5a]H)(CC[5]O)(H)	119.7160	0.000	1	119.7160	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	121.3387	1.709	3	121.3387	2.922	3	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CHH)(H)	119.0470	0.000	1	119.0470	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]O[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CC[6]H)(H)	C(C[5]C[5,6]O[5]H)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CC[6]H)(H)	120.4847	0.725	4	120.4847	0.526	4	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5]N)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	124.4170	0.000	1	124.4170	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2C)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	C(C[5]C[5]2C)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	118.1800	0.000	1	118.1800	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCH)(H)	119.8930	2.978	2	119.8930	8.870	2	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCN)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CCN)(H)	122.4007	0.581	11	122.4007	0.338	11	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CHS)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CHS)(H)	118.6458	0.757	6	118.6458	0.573	6	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CSS)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5]O)(CSS)(H)	122.5180	0.583	4	122.5180	0.339	4	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5a]H)(CC[5]O)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[5a]H)(CC[5]O)(H)	121.4670	0.000	1	121.4670	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	122.0060	0.223	5	122.0060	0.050	5	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[6a]N)(CC[5]O)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[6a]N)(CC[5]O)(H)	122.7490	0.000	1	122.7490	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[6a]O)(CC[5]O)(H)	C(C[5]C[5]2Fe)(CCH)(O)	O(CC[5]C)	C(CC[6a]O)(CC[5]O)(H)	120.8140	0.838	6	120.8140	0.702	6	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2H)(CCH)(O)	O(CC[5]C)	C(CC[3]H)(CC[5]O)(H)	C(C[5]C[5]2H)(CCH)(O)	O(CC[5]C)	C(CC[3]H)(CC[5]O)(H)	121.4050	0.000	1	121.4050	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2H)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2H)(CCH)(O)	O(CC[5]C)	C(CC[6a]H)(CC[5]O)(H)	118.9180	0.000	1	118.9180	0.000	1	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(O)	O(CC[5]C)	C(CC[6a]O)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(CCH)(O)	O(CC[5]C)	C(CC[6a]O)(CC[5]O)(H)	122.7040	0.617	2	122.7040	0.380	2	121.3339	2.846	58	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C-3:N-3:O-1:	C(C[5]C[5]2H)(CNO)(O)	O(CC[5]C)	C(CC[5]O)(NCH)(O)	C(C[5]C[5]2H)(CNO)(O)	O(CC[5]C)	C(CC[5]O)(NCH)(O)	120.7020	0.000	1	120.7020	0.000	1	120.7020	0.000	1	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]2Fe)(CC[5]H)(O)	O(CC[5]C)	C(C[5]C[5]N[5])(CC[5]O)(H)	C(C[5]C[5]2Fe)(CC[5]H)(O)	O(CC[5]C)	C(C[5]C[5]N[5])(CC[5]O)(H)	125.4895	0.848	2	125.4895	0.719	2	125.4895	0.719	2	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:O-1:	C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]2Fe)(CC[6a]O)(O)	O(CC[5]C)	C(C[6a]C[6a]2)(CC[5]O)(O)	C(C[5]C[5]2Fe)(CC[6a]O)(O)	O(CC[5]C)	C(C[6a]C[6a]2)(CC[5]O)(O)	118.6130	0.250	2	118.6130	0.063	2	118.6130	0.063	2	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:Br-1:	C(C[6]C[6]2H)(CBrC)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(Br)	C(C[6]C[6]2H)(CBrC)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(Br)	122.6100	0.385	2	122.6100	0.148	2	122.6100	0.148	2	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]C[6]O)(CCH)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(H)	120.4890	0.000	1	120.4890	0.000	1	120.3006	2.155	13	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2C)(CCH)(O)	O(CC[6]C)	C(CC[5,6]C)(CC[6]O)(H)	C(C[6]C[6]2C)(CCH)(O)	O(CC[6]C)	C(CC[5,6]C)(CC[6]O)(H)	120.5753	0.169	3	120.5753	0.029	3	120.3006	2.155	13	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2H)(CCH)(O)	O(CC[6]C)	C(CC[5]H)(CC[6]O)(H)	C(C[6]C[6]2H)(CCH)(O)	O(CC[6]C)	C(CC[5]H)(CC[6]O)(H)	117.4220	0.000	1	117.4220	0.000	1	120.3006	2.155	13	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2H)(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CCO)(H)	C(C[6]C[6]2H)(CCH)(O)	O(CC[6]C)	C(CC[6]O)(CCO)(H)	122.3110	0.000	1	122.3110	0.000	1	120.3006	2.155	13	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2H)(CCH)(O)	O(CC[6]C)	C(CC[6a]H)(CC[6]O)(H)	C(C[6]C[6]2H)(CCH)(O)	O(CC[6]C)	C(CC[6a]H)(CC[6]O)(H)	119.7742	1.458	5	119.7742	2.125	5	120.3006	2.155	13	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:H-1:	C(C[6]C[6]2O)(CCH)(O)	O(CC[6]C)	C(CC[5,6]C)(CC[6]O)(H)	C(C[6]C[6]2O)(CCH)(O)	O(CC[6]C)	C(CC[5,6]C)(CC[6]O)(H)	121.5445	0.477	2	121.5445	0.228	2	120.3006	2.155	13	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(H)	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(H)	120.4980	0.000	1	120.4980	0.000	1	121.7643	1.203	3	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:1:	C[6]-4:C-3:O-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2C)(CC[6]H)(O)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(H)	C(C[6]C[6]2C)(CC[6]H)(O)	O(CC[6]C)	C(C[6]C[6]2)(CC[6]O)(H)	122.3975	0.009	2	122.3975	0.000	2	121.7643	1.203	3	121.9361	6.912	350	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CHN)(CN)	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CHN)(CN)	120.1990	0.000	1	120.1990	0.000	1	119.5765	0.775	2	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-2:	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCO)(CN)	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCO)(CN)	118.9540	0.000	1	118.9540	0.000	1	119.5765	0.775	2	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CCHH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NN)	C(CCHH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NN)	117.8960	2.621	2	117.8960	6.867	2	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CC[5]HH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	C(CC[5]HH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	117.5530	0.000	1	117.5530	0.000	1	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CC[6]HH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	C(CC[6]HH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	118.1625	0.360	2	118.1625	0.130	2	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CClHH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NN)	C(CClHH)(CCN)(O)	O(CCC)	C(CCO)(COO)(NN)	123.5045	1.085	13	123.5045	1.178	13	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CF3)(CCN)(O)	O(CCC)	C(CCO)(CHO)(NN)	C(CF3)(CCN)(O)	O(CCC)	C(CCO)(CHO)(NN)	124.9165	0.162	2	124.9165	0.026	2	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CF3)(CCN)(O)	O(CCC)	C(CCO)2(NN)	C(CF3)(CCN)(O)	O(CCC)	C(CCO)2(NN)	124.3410	2.400	3	124.3410	5.761	3	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CCN)(CCO)(NN)	C(CH3)(CCN)(O)	O(CCC)	C(CCN)(CCO)(NN)	121.5650	2.558	2	121.5650	6.545	2	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(CNO)(NN)	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(CNO)(NN)	120.5783	1.463	12	120.5783	2.139	12	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(COO)(NN)	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(COO)(NN)	119.7281	0.801	15	119.7281	0.642	15	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	117.7650	0.561	2	117.7650	0.315	2	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CCO)2(NN)	C(CH3)(CCN)(O)	O(CCC)	C(CCO)2(NN)	120.3963	1.402	21	120.3963	1.966	21	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-2:	C(CHHS)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	C(CHHS)(CCN)(O)	O(CCC)	C(CCO)(COO)(NO)	118.7130	0.000	1	118.7130	0.000	1	120.8768	4.854	76	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CCHH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OC)	C(CCHH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OC)	120.2300	0.000	1	120.2300	0.000	1	119.0417	2.688	7	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CC[5]HH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OC)	C(CC[5]HH)(CCO)(O)	O(CCC)	C(CCH)(CCO)(OC)	118.9987	0.580	3	118.9987	0.337	3	119.0417	2.688	7	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CH3)(CCO)(O)	O(CCC)	C(CCO)(CHN)(OC)	C(CH3)(CCO)(O)	O(CCC)	C(CCO)(CHN)(OC)	121.7030	0.000	1	121.7030	0.000	1	119.0417	2.688	7	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CH3)(CCO)(O)	O(CCC)	C(CC[6]H)(CCO)(OH)	C(CH3)(CCO)(O)	O(CCC)	C(CC[6]H)(CCO)(OH)	117.0490	0.000	1	117.0490	0.000	1	119.0417	2.688	7	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(CH3)(CCO)(O)	O(CCC)	C(CC[6a]H)(CCO)(OH)	C(CH3)(CCO)(O)	O(CCC)	C(CC[6a]H)(CCO)(OH)	117.3140	0.000	1	117.3140	0.000	1	119.0417	2.688	7	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C-3:C-3:S-2:	C(CH3)(CCS)(O)	O(CCC)	C(CCO)2(SC)	C(CH3)(CCS)(O)	O(CCC)	C(CCO)2(SC)	119.1840	0.000	2	119.1840	0.000	2	119.1840	0.000	2	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C-4:C-3:O-1:	C-3:	C[5]-3:C-3:O-2:	C(CC[6]HH)(CC[5]O)(O)	O(CCC)	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C(CC[6]HH)(CC[5]O)(O)	O(CCC)	C(C[5]C[5,6,6]C[5])(CCO)(OH)	115.7190	0.000	1	115.7190	0.000	1	115.7190	0.000	1	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:O-2:	C(C[6]C[6]2H)(CCO)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(OC)	C(C[6]C[6]2H)(CCO)(O)	O(CC[6]C)	C(CC[6]H)(CC[6]O)(OC)	121.5510	0.000	1	121.5510	0.000	1	121.5510	0.000	1	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:2:	C[6]-4:C-3:O-1:	C-3:	C[6]-3:C-3:C-2:	C(C[6]C[6]2Cr)(CC[6]C)(O)	O(CC[6]C)	C(C[6]C[6]N[6])(CC[6]O)(CN)	C(C[6]C[6]2Cr)(CC[6]C)(O)	O(CC[6]C)	C(C[6]C[6]N[6])(CC[6]O)(CN)	122.6020	0.000	1	122.6020	0.000	1	122.6020	0.000	1	120.6369	4.927	90	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CCN)(CCO)(CNO)	C(CCHH)(CCC)(O)	O(CCC)	C(CCN)(CCO)(CNO)	122.5820	0.000	1	122.5820	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CC[6a]HH)(CCC)(O)	O(CCC)	C(CC[6a]2)(CC[6a]N)(CCO)	C(CC[6a]HH)(CCC)(O)	O(CCC)	C(CC[6a]2)(CC[6a]N)(CCO)	118.1340	0.000	1	118.1340	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CClHH)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCO)(COO)	C(CClHH)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCO)(COO)	122.2780	0.000	1	122.2780	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CF3)(CCC)(O)	O(CCC)	C(CCN)(CCO)2	C(CF3)(CCC)(O)	O(CCC)	C(CCN)(CCO)2	125.9878	0.568	5	125.9878	0.323	5	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CF3)(CCC)(O)	O(CCC)	C(CC[6a]N)(CC[6a]O)(CCO)	C(CF3)(CCC)(O)	O(CCC)	C(CC[6a]N)(CC[6a]O)(CCO)	125.5250	0.000	1	125.5250	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCC)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CCC)(CCO)2	121.3640	0.000	1	121.3640	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCH)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CCH)(CCO)2	119.5427	0.974	8	119.5427	0.949	8	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCN)(CCO)(CHN)	C(CH3)(CCC)(O)	O(CCC)	C(CCN)(CCO)(CHN)	122.0883	1.494	6	122.0883	2.232	6	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCN)(CCO)(COO)	C(CH3)(CCC)(O)	O(CCC)	C(CCN)(CCO)(COO)	121.5790	0.000	1	121.5790	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCN)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CCN)(CCO)2	122.4035	1.013	2	122.4035	1.027	2	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CHN)(CNO)	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CHN)(CNO)	122.7220	0.000	1	122.7220	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CHN)(COO)	C(CH3)(CCC)(O)	O(CCC)	C(CCO)(CHN)(COO)	119.9674	0.507	7	119.9674	0.258	7	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(CHN)	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(CHN)	122.0040	1.109	38	122.0040	1.229	38	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(CNS)	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(CNS)	120.7090	0.000	1	120.7090	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(COO)	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(COO)	120.8763	0.848	3	120.8763	0.720	3	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(CSS)	C(CH3)(CCC)(O)	O(CCC)	C(CCO)2(CSS)	120.1960	1.638	12	120.1960	2.684	12	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCO)3	C(CH3)(CCC)(O)	O(CCC)	C(CCO)3	121.4280	0.000	1	121.4280	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[3,5]H)(CCO)(COO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[3,5]H)(CCO)(COO)	118.7350	0.000	1	118.7350	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCH)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCH)(CCO)	120.1165	0.395	2	120.1165	0.156	2	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCO)(COO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCO)(COO)	121.2330	0.000	1	121.2330	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6,6]O)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CC[6,6]O)(CCO)2	119.4760	0.000	1	119.4760	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6]O)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CC[6]O)(CCO)2	119.9760	0.000	1	119.9760	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]C)(CCO)(CHH)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]C)(CCO)(CHH)	119.0445	1.443	2	119.0445	2.083	2	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]C)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]C)(CCO)2	120.9245	1.533	4	120.9245	2.349	4	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCO)(COO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCO)(COO)	119.0980	0.128	5	119.0980	0.016	5	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCO)2	119.3980	1.257	13	119.3980	1.579	13	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CC[6a]O)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CC[6a]O)(CCO)	118.5650	0.256	3	118.5650	0.065	3	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]N)(CCO)(COO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]N)(CCO)(COO)	121.7580	0.025	2	121.7580	0.001	2	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]N)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]N)(CCO)2	121.3625	0.803	2	121.3625	0.644	2	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]O)(CCO)(CNS)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]O)(CCO)(CNS)	122.0550	0.000	1	122.0550	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(CHHO)(CCC)(O)	O(CCC)	C(CC[6a]H)(CC[6a]O)(CCO)	C(CHHO)(CCC)(O)	O(CCC)	C(CC[6a]H)(CC[6a]O)(CCO)	120.2330	0.000	1	120.2330	0.000	1	121.0401	3.591	129	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CCHH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NCS)	C(CCHH)(CCN)(O)	O(CCC)	C(CCH)(CCO)(NCS)	119.9740	0.000	1	119.9740	0.000	1	120.9710	1.988	2	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C-3:C-3:N-3:	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(COO)(NNO)	C(CH3)(CCN)(O)	O(CCC)	C(CCO)(COO)(NNO)	121.9680	0.000	1	121.9680	0.000	1	120.9710	1.988	2	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C[5a]-3:C-3:N-3:	C(CN[5]HH)(CC[5a]N)(O)	O(CCC)	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C(CN[5]HH)(CC[5a]N)(O)	O(CCC)	C(C[5a]C[5a]N[5a])(CCO)(NHS)	122.9210	0.000	1	122.9210	0.000	1	122.9210	0.000	1	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CHN)	C(CC[6a]HH)(CC[6a]C)(O)	O(CCC)	C(C[6a]C[6a]2)(CCO)(CHN)	122.0895	0.572	2	122.0895	0.327	2	121.8483	0.338	3	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(O)	O(CCC)	C(C[6a]C[6a]2)(CC[5a]H)(CCO)	C(CC[6a]HH)(CC[6a]C)(O)	O(CCC)	C(C[6a]C[6a]2)(CC[5a]H)(CCO)	121.3660	0.000	1	121.3660	0.000	1	121.8483	0.338	3	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	N-3:C-3:C-3:	C(CF3)(CCN)(O)	O(CCC)	C(NC[6a]C)(CCO)(COP)	C(CF3)(CCN)(O)	O(CCC)	C(NC[6a]C)(CCO)(COP)	124.9850	0.000	1	124.9850	0.000	1	124.9850	0.000	1	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	S-3:C-3:C-3:	C(CH3)(CCS)(O)	O(CCC)	C(SCoC)(CCO)2	C(CH3)(CCS)(O)	O(CCC)	C(SCoC)(CCO)2	122.4280	0.000	1	122.4280	0.000	1	121.2770	3.781	3	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	S-3:C-3:C-3:	C(CH3)(CCS)(O)	O(CCC)	C(SNiC)(CCO)2	C(CH3)(CCS)(O)	O(CCC)	C(SNiC)(CCO)2	122.3710	0.000	1	122.3710	0.000	1	121.2770	3.781	3	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C-4:C-3:O-1:	C-3:	S-3:C-3:C-3:	C(CH3)(CCS)(O)	O(CCC)	C(SRuC)(CCH)(CCO)	C(CH3)(CCS)(O)	O(CCC)	C(SRuC)(CCH)(CCO)	119.0320	0.000	1	119.0320	0.000	1	121.2770	3.781	3	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:C-3:	C(C[5]C[5]2Fe)(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CCoH)(CCH)	C(C[5]C[5]2Fe)(CCC)(O)	O(CC[5]C)	C(CC[5]O)(CCoH)(CCH)	120.1340	0.000	1	120.1340	0.000	1	120.1340	0.000	1	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C[5]-4:C-3:O-1:	C-3:	S-3:C-3:C-3:	C(C[5]C[5]2Fe)(CCS)(O)	O(CC[5]C)	C(SC[5x3,5x5,20x6]Co)(CC[5]O)(CCH)	C(C[5]C[5]2Fe)(CCS)(O)	O(CC[5]C)	C(SC[5x3,5x5,20x6]Co)(CC[5]O)(CCH)	119.0825	0.194	2	119.0825	0.038	2	119.0825	0.038	2	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	C[6]-4:C-3:O-1:	C-3:	C[5]-3:C[6a]-3:C-3:	C(C[6]C[6]2H)(CC[6a]C[5])(O)	O(CC[6]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2H)(CC[6a]C[5])(O)	O(CC[6]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]O)	117.7870	0.000	1	117.7870	0.000	1	117.7870	0.000	1	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:3:	P-4:C-3:O-1:	C-3:	N-3:C-3:C-3:	C(PC3)(CCN)(O)	O(CCP)	C(NC[6a]C)(CCO)(COP)	C(PC3)(CCN)(O)	O(CCP)	C(NC[6a]C)(CCO)(COP)	124.0520	0.000	1	124.0520	0.000	1	124.0520	0.000	1	121.0662	3.631	144	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:4:	C[3]-4:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[3]C[3]2C)(CCC)(O)	O(CC[3]C)	C(CC[6a]H)(CC[3]O)(CCHH)	C(C[3]C[3]2C)(CCC)(O)	O(CC[3]C)	C(CC[6a]H)(CC[3]O)(CCHH)	121.9160	0.000	1	121.9160	0.000	1	121.9160	0.000	1	120.1134	0.889	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:4:	C[3]-4:C-3:O-1:	C-3:	C-3:C-3:Si-4:	C(C[3]C[3]2Al)(CSiC)(O)	O(CC[3]C)	C(CC[3]O)(CAlSi)(SiC3)	C(C[3]C[3]2Al)(CSiC)(O)	O(CC[3]C)	C(CC[3]O)(CAlSi)(SiC3)	118.9260	0.000	1	118.9260	0.000	1	118.9260	0.000	1	120.1134	0.889	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:4:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[5]C[5]2H)(CCC)(O)	O(CC[5]C)	C(CC[3]H)(CC[5]O)(CH3)	C(C[5]C[5]2H)(CCC)(O)	O(CC[5]C)	C(CC[3]H)(CC[5]O)(CH3)	119.0220	0.000	1	119.0220	0.000	1	119.9450	0.496	8	120.1134	0.889	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:4:	C[5]-4:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[5]C[5]2O)(CCC)(O)	O(CC[5]C)	C(CC[3]H)(CC[5]O)(CH3)	C(C[5]C[5]2O)(CCC)(O)	O(CC[5]C)	C(CC[3]H)(CC[5]O)(CH3)	120.0769	0.645	7	120.0769	0.416	7	119.9450	0.496	8	120.1134	0.889	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:3:4:	C[6]-4:C-3:O-1:	C-3:	C-3:C-3:C-4:	C(C[6]C[6]2H)(CCC)(O)	O(CC[6]C)	C(CC[5a]H)(CC[6]O)(CCHH)	C(C[6]C[6]2H)(CCC)(O)	O(CC[6]C)	C(CC[5a]H)(CC[6]O)(CCHH)	120.8450	0.000	1	120.8450	0.000	1	120.8450	0.000	1	120.1134	0.889	11	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5]H)(CH3)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5]H)(CH3)(CCO)	120.7910	0.000	1	120.7910	0.000	1	119.8709	1.295	15	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCHH)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5a]H)(CCHH)(CCO)	122.4300	0.000	1	122.4300	0.000	1	119.8709	1.295	15	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCHH)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCHH)(CCO)	120.2903	0.858	4	120.2903	0.736	4	119.8709	1.295	15	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CC[5]HH)(CCC)(O)	O(CCC)	C(CC[5]H)(CH3)(CCO)	C(CC[5]HH)(CCC)(O)	O(CCC)	C(CC[5]H)(CH3)(CCO)	119.8840	0.000	1	119.8840	0.000	1	119.8709	1.295	15	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCHH)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CCHH)(CCO)	119.3770	0.205	2	119.3770	0.042	2	119.8709	1.295	15	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CH3)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CH3)(CCO)	118.7825	0.176	2	118.7825	0.031	2	119.8709	1.295	15	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CHHO)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]H)(CHHO)(CCO)	119.3697	1.138	4	119.3697	1.295	4	119.8709	1.295	15	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C[3]-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[3]C[3]O[3]H)(CCC)(O)	O(CC[3]C)	C(CC[3]O)(CCHH)(CCC)	C(C[3]C[3]O[3]H)(CCC)(O)	O(CC[3]C)	C(CC[3]O)(CCHH)(CCC)	124.9597	0.238	3	124.9597	0.057	3	124.9597	0.057	3	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C[4,5]-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	O(CC[4,5]C)	C(CC[4,5]O)(CH3)(CCH)	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	O(CC[4,5]C)	C(CC[4,5]O)(CH3)(CCH)	120.2430	0.000	1	120.2430	0.000	1	120.2430	0.000	1	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	3:4:3:	C[6]-4:C-3:O-1:	C-3:	C-3:C-4:C-3:	C(C[6]C[5,6]C[6]H)(CCC)(O)	O(CC[6]C)	C(CC[6]O)(CH3)(CCC)	C(C[6]C[5,6]C[6]H)(CCC)(O)	O(CC[6]C)	C(CC[6]O)(CH3)(CCC)	119.1680	0.000	1	119.1680	0.000	1	119.1680	0.000	1	120.6177	4.495	20	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:1:	C-4:C-3:O-1:	C-3:	C-4:C-3:O-1:	C(CBrHH)(CCO)(O)	O(CCC)	C(CBrHH)(CCO)(O)	C(CBrHH)(CCO)(O)	O(CCC)	C(CBrHH)(CCO)(O)	124.5640	0.000	1	124.5640	0.000	1	124.5640	0.000	1	126.7993	9.848	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:1:	C-4:C-3:O-1:	C-3:	P-4:C-3:H-1:	C(CF3)(CHP)(O)	O(CCC)	C(PC3)(CCO)(H)	C(CF3)(CHP)(O)	O(CCC)	C(PC3)(CCO)(H)	130.3870	0.000	1	130.3870	0.000	1	130.3870	0.000	1	126.7993	9.848	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:1:	C[5]-4:C-3:O-1:	C-3:	P-4:C-3:H-1:	C(C[5]C[5]2C)(CHP)(O)	O(CC[5]C)	C(PC[6a]3)(CC[5]O)(H)	C(C[5]C[5]2C)(CHP)(O)	O(CC[5]C)	C(PC[6a]3)(CC[5]O)(H)	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	126.7993	9.848	3	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-2:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HO)(CCO)(CC)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HO)(CCO)(CC)	119.8510	0.000	1	119.8510	0.000	1	119.6143	0.417	3	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-2:	C(CH3)(CCC)(O)	O(CCC)	C(CH3)(CCO)(CC)	C(CH3)(CCC)(O)	O(CCC)	C(CH3)(CCO)(CC)	119.4960	0.865	2	119.4960	0.749	2	119.6143	0.417	3	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	C-4:C-3:N-2:	C(CCHH)(CCN)(O)	O(CCC)	C(CCHH)(CCO)(NO)	C(CCHH)(CCN)(O)	O(CCC)	C(CCHH)(CCO)(NO)	117.5780	0.000	1	117.5780	0.000	1	119.2174	1.168	9	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	C-4:C-3:N-2:	C(CCHH)(CCN)(O)	O(CCC)	C(CC[6]HH)(CCO)(NO)	C(CCHH)(CCN)(O)	O(CCC)	C(CC[6]HH)(CCO)(NO)	119.3400	0.188	3	119.3400	0.035	3	119.2174	1.168	9	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	C-4:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CFe2S)(CCO)(NN)	C(CH3)(CCN)(O)	O(CCC)	C(CFe2S)(CCO)(NN)	121.5410	0.000	1	121.5410	0.000	1	119.2174	1.168	9	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	C-4:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CH3)(CCO)(NN)	C(CH3)(CCN)(O)	O(CCC)	C(CH3)(CCO)(NN)	119.3885	0.264	2	119.3885	0.070	2	119.2174	1.168	9	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	C-4:C-3:N-2:	C(CH3)(CCN)(O)	O(CCC)	C(CH3)(CCO)(NO)	C(CH3)(CCN)(O)	O(CCC)	C(CH3)(CCO)(NO)	118.5205	0.206	2	118.5205	0.042	2	119.2174	1.168	9	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:2:	C-4:C-3:O-1:	C-3:	P-4:C-3:C-2:	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)(CN)	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)(CN)	121.6280	0.000	1	121.6280	0.000	1	121.6280	0.000	1	119.4945	1.289	13	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCCH)(CCC)(O)	O(CCC)	C(CH3)(CCH)(CCO)	C(CCCH)(CCC)(O)	O(CCC)	C(CH3)(CCH)(CCO)	119.1995	0.657	2	119.1995	0.432	2	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CCHH)(CCC)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CCHH)(CCC)(CCO)	122.7480	0.000	1	122.7480	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CCHH)(CCH)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CCHH)(CCH)(CCO)	120.3870	0.000	2	120.3870	0.000	2	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5,5,6]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5,5,6]HH)(CCC)(CCO)	122.6793	0.324	3	122.6793	0.105	3	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5,6]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5,6]HH)(CCC)(CCO)	122.2927	1.596	3	122.2927	2.546	3	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5]HH)(CCC)(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CC[5]HH)(CCC)(CCO)	122.0313	1.441	6	122.0313	2.075	6	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCHO)(CCC)(O)	O(CCC)	C(CCCH)(CCO)(CHH)	C(CCHO)(CCC)(O)	O(CCC)	C(CCCH)(CCO)(CHH)	120.7920	0.000	1	120.7920	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(O)	O(CCC)	C(CF3)(CCH)(CCO)	C(CC[5]HH)(CCC)(O)	O(CCC)	C(CF3)(CCH)(CCO)	118.8550	0.000	1	118.8550	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CC[5]HH)(CCC)(O)	O(CCC)	C(CH3)(CCH)(CCO)	C(CC[5]HH)(CCC)(O)	O(CCC)	C(CH3)(CCH)(CCO)	118.3160	0.091	2	118.3160	0.008	2	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CC[6]HH)(CCC)(O)	O(CCC)	C(CH3)(CCH)(CCO)	C(CC[6]HH)(CCC)(O)	O(CCC)	C(CH3)(CCH)(CCO)	121.2840	0.000	1	121.2840	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CC[6a]CO)(CCC)(O)	O(CCC)	C(CH3)(CCO)(CHO)	C(CC[6a]CO)(CCC)(O)	O(CCC)	C(CH3)(CCO)(CHO)	119.5970	0.000	1	119.5970	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CCoCC)(CCC)(O)	O(CCC)	C(CCHH)(CCC)(CCO)	C(CCoCC)(CCC)(O)	O(CCC)	C(CCHH)(CCC)(CCO)	119.2370	0.000	1	119.2370	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CF3)(CCC)(O)	O(CCC)	C(CC[6a]HH)(CC[6a]H)(CCO)	C(CF3)(CCC)(O)	O(CCC)	C(CC[6a]HH)(CC[6a]H)(CCO)	123.5370	0.000	1	123.5370	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC3)(CCC)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC3)(CCC)(CCO)	120.4000	0.000	1	120.4000	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CCHH)(CCN)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CCHH)(CCN)(CCO)	121.9570	0.000	1	121.9570	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]HH)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[5a]HH)(CC[6a]H)(CCO)	119.7867	0.797	4	119.7867	0.635	4	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6]HN)(CCO)2	C(CH3)(CCC)(O)	O(CCC)	C(CC[6]HN)(CCO)2	122.3580	0.234	4	122.3580	0.055	4	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]CH)(CCN)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]CH)(CCN)(CCO)	119.7490	0.000	1	119.7490	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]CH)(CCO)(CSS)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]CH)(CCO)(CSS)	120.0930	0.000	1	120.0930	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]C[5]H)(CCO)(CHH)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]C[5]H)(CCO)(CHH)	120.3485	0.658	2	120.3485	0.433	2	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HH)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HH)(CC[6a]H)(CCO)	119.5807	0.340	4	119.5807	0.115	4	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HN)(CCH)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HN)(CCH)(CCO)	118.9910	0.000	1	118.9910	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HN)(CCO)(CHH)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HN)(CCO)(CHH)	119.9357	0.412	3	119.9357	0.170	3	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HN)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]HN)(CC[6a]H)(CCO)	120.1030	0.000	1	120.1030	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]N[5a]H)(CCO)(CHH)	C(CH3)(CCC)(O)	O(CCC)	C(CC[6a]N[5a]H)(CCO)(CHH)	118.8340	0.000	1	118.8340	0.000	1	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CH3)(CCN)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CH3)(CCN)(CCO)	123.5235	0.250	2	123.5235	0.062	2	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CN[5]HH)(CC[6a]H)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CN[5]HH)(CC[6a]H)(CCO)	119.2920	1.032	2	119.2920	1.066	2	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	C-4:C-3:C-3:	C(CH3)(CCC)(O)	O(CCC)	C(CN[5a]CH)(CCH)(CCO)	C(CH3)(CCC)(O)	O(CCC)	C(CN[5a]CH)(CCH)(CCO)	120.7220	0.330	2	120.7220	0.109	2	120.7921	2.527	55	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CCHH)(CCP)(O)	O(CCC)	C(PC[6a]2O)(CC[6a]C)(CCO)	C(CCHH)(CCP)(O)	O(CCC)	C(PC[6a]2O)(CC[6a]C)(CCO)	119.0240	0.000	1	119.0240	0.000	1	121.3169	5.786	11	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CCHH)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)(COO)	C(CCHH)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)(COO)	121.6980	0.000	1	121.6980	0.000	1	121.3169	5.786	11	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)(COO)	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)(COO)	119.2573	0.888	3	119.2573	0.788	3	121.3169	5.786	11	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)2	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CCO)2	120.9920	2.114	2	120.9920	4.470	2	121.3169	5.786	11	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CC[6a]O)(CCO)	C(CH3)(CCP)(O)	O(CCC)	C(PC[6a]3)(CC[6a]O)(CCO)	120.6650	0.000	1	120.6650	0.000	1	121.3169	5.786	11	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(COsCH)(CCP)(O)	O(CCC)	C(PC[6a]3)(COsH)(CCO)	C(COsCH)(CCP)(O)	O(CCC)	C(PC[6a]3)(COsH)(CCO)	124.4477	1.350	3	124.4477	1.824	3	121.3169	5.786	11	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C-4:C-3:O-1:	C-3:	S-4:C-3:C-3:	C(CH3)(CCS)(O)	O(CCC)	C(SC[6a]OO)(CC[6a]H)(CCO)	C(CH3)(CCS)(O)	O(CCC)	C(SC[6a]OO)(CC[6a]H)(CCO)	120.0370	0.000	1	120.0370	0.000	1	120.0370	0.000	1	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C[5]-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(C[5]C[5]O[5]H)(CCP)(O)	O(CC[5]C)	C(PC[6a]3)(CC[5]O)(COO)	C(C[5]C[5]O[5]H)(CCP)(O)	O(CC[5]C)	C(PC[6a]3)(CC[5]O)(COO)	122.4405	0.576	2	122.4405	0.332	2	121.9460	0.900	3	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:3:	C[5]-4:C-3:O-1:	C-3:	P-4:C-3:C-3:	C(C[5]C[5]O[5]H)(CCP)(O)	O(CC[5]C)	C(PC[6a]3)(CC[6a]O)(CC[5]O)	C(C[5]C[5]O[5]H)(CCP)(O)	O(CC[5]C)	C(PC[6a]3)(CC[6a]O)(CC[5]O)	120.9570	0.000	1	120.9570	0.000	1	121.9460	0.900	3	120.9133	2.937	70	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:3:4:	C[6]-4:C-3:O-1:	C-3:	P-4:C-3:C-4:	C(C[6]C[6]2H)(CCP)(O)	O(CC[6]C)	C(PC[6a]3)(CC[6]O)(CH3)	C(C[6]C[6]2H)(CCP)(O)	O(CC[6]C)	C(PC[6a]3)(CC[6]O)(CH3)	123.0210	0.000	1	123.0210	0.000	1	123.0210	0.000	1	123.0210	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	4:3:1:	3:	4:4:3:	C-4:C-3:O-1:	C-3:	C-4:C-4:C-3:	C(CCHH)(CCC)(O)	O(CCC)	C(CH3)2(CCO)	C(CCHH)(CCC)(O)	O(CCC)	C(CH3)2(CCO)	118.7990	0.000	1	118.7990	0.000	1	118.7990	0.000	1	118.7990	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958
930	863	930	0:SP2_SP2_SP2	C	O	C	7:3:1:	3:	2:3:3:	C-7:C-3:O-1:	C-3:	N-2:C-3:C-3:	C(CH6)(CCN)(O)	O(CCC)	C(NC[6a])(CCO)(CNO)	C(CH6)(CCN)(O)	O(CCC)	C(NC[6a])(CCO)(CNO)	119.3590	0.000	1	119.3590	0.000	1	119.3590	0.000	1	119.3590	0.000	1	121.3294	9.899	9958	121.3294	9.899	9958