930	490	871	0:SP2_SP3_SP3	C	C	O	4:3:1:	3:1:1:1:	3:3:1:	C-4:O-3:O-1:	C-3:H-1:H-1:H-1:	C-3:O-3:H-1:	C(CH3)(OHO)(O)	C(COO)(H)3	O(CCO)(OCH)(H)	C(CH3)(OHO)(O)	C(COO)(H)3	O(CCO)(OCH)(H)	111.8180	0.000	1	111.8180	0.000	1	111.8180	0.000	1	111.8180	0.000	1	116.9415	52.501	2	116.9415	52.501	2
930	490	871	0:SP2_SP3_SP3	C	C	O	4:3:1:	3:1:1:1:	4:3:2:	C-4:O-3:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:H-2:	C(CH3)(OCH)(O)	C(COO)(H)3	O(CCHH)(CCO)(HO)	C(CH3)(OCH)(O)	C(COO)(H)3	O(CCHH)(CCO)(HO)	122.0650	0.000	1	122.0650	0.000	1	122.0650	0.000	1	122.0650	0.000	1	116.9415	52.501	2	116.9415	52.501	2
930	490	880	0:SP2_SP3_SP3	C	C	Si	3:4:4:	3:1:1:1:	4:4:4:3:	C-3:Si-4:C-4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	Si(CH3)3(CCC)	C(CC[6a]B)(SiC3)(CH3)	C(CSiC)(H)3	Si(CH3)3(CCC)	110.0840	2.484	3	110.0840	6.169	3	110.4463	2.092	8	110.4463	2.092	8	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	3:4:4:	3:1:1:1:	4:4:4:3:	C-3:Si-4:C-4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]C)(SiC3)(CH3)	C(CSiC)(H)3	Si(CH3)3(CCC)	C(CC[6a]C)(SiC3)(CH3)	C(CSiC)(H)3	Si(CH3)3(CCC)	110.6636	0.647	5	110.6636	0.418	5	110.4463	2.092	8	110.4463	2.092	8	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	3:4:4:	3:4:1:1:	3:3:4:4:	C[5]-3:Si-4:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:C-4:	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C(CC[5]Si)(CCHH)(H)2	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C(CC[5]Si)(CCHH)(H)2	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	3:4:4:	3:4:1:1:	3:4:4:4:	C[5]-3:C-4:Si-4:	C-3:Si-4:H-1:H-1:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	C(CC[5]Si)(SiC3)(H)2	Si(CC[5]C)(CH3)3	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	C(CC[5]Si)(SiC3)(H)2	Si(CC[5]C)(CH3)3	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	3:4:4:	4:3:1:1:	3:4:4:4:	C[4]-3:C-4:Si-4:	C[5]-4:C-3:H-1:H-1:	C-3:C-4:C-4:C-4:	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	C(C[5]C[5]2Ti)(CC[4]Si)(H)2	Si(CC[4]C)(CH3)3	C(C[4]Si[4]C[4])(CC[5]HH)(SiC3)	C(C[5]C[5]2Ti)(CC[4]Si)(H)2	Si(CC[4]C)(CH3)3	113.9815	0.135	2	113.9815	0.018	2	113.9815	0.018	2	113.9815	0.018	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:3:4:	3:1:1:1:	4:4:4:3:	Si-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(SiC3)(COsC)(CH3)	C(CSiC)(H)3	Si(CH3)3(CCC)	C(SiC3)(COsC)(CH3)	C(CSiC)(H)3	Si(CH3)3(CCC)	118.5750	0.000	1	118.5750	0.000	1	116.4805	8.774	2	116.4805	8.774	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:3:4:	3:1:1:1:	4:4:4:3:	Si-4:C-3:C-4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(SiC3)(CSiH)(CH3)	C(CSiC)(H)3	Si(CCrCC)(CH3)2(CCC)	C(SiC3)(CSiH)(CH3)	C(CSiC)(H)3	Si(CCrCC)(CH3)2(CCC)	114.3860	0.000	1	114.3860	0.000	1	116.4805	8.774	2	116.4805	8.774	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:3:4:	3:4:1:1:	3:3:4:4:	Si-4:C[5]-3:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:C-4:C-4:	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C(CC[5]Si)(CHHN)(H)2	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C(CC[5]Si)(CHHN)(H)2	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	112.3740	0.000	1	112.3740	0.000	1	112.3740	0.000	1	112.3740	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:1:	3:1:1:1:	4:4:3:1:	Si-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-4:C-3:H-1:	C(SiC[6]CH)(CH3)(H)	C(CSiH)(H)3	Si(C[6]C[6]2H)(CCHH)(CCH)(H)	C(SiC[6]CH)(CH3)(H)	C(CSiH)(H)3	Si(C[6]C[6]2H)(CCHH)(CCH)(H)	119.7720	0.000	1	119.7720	0.000	1	119.7720	0.000	1	119.7720	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:1:	3:1:1:1:	4:4:3:2:	Si-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:C-2:	C(SiC3)(CH3)(H)	C(CSiH)(H)3	Si(CCCH)2(CCH)(CC)	C(SiC3)(CH3)(H)	C(CSiH)(H)3	Si(CCCH)2(CCH)(CC)	119.6250	0.000	1	119.6250	0.000	1	119.6250	0.000	1	119.6250	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:1:	3:1:1:1:	4:4:4:3:	Si-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(SiC3)(CH3)(H)	C(CSiH)(H)3	Si(CCCO)(CCHH)2(CCH)	C(SiC3)(CH3)(H)	C(CSiH)(H)3	Si(CCCO)(CCHH)2(CCH)	107.8750	0.000	1	107.8750	0.000	1	107.8750	0.000	1	107.8750	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:1:1:1:	4:4:4:3:	Si-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(SiC3)(CH3)(NN)	C(CSiN)(H)3	Si(CHHO)(CC3)(CH3)(CCN)	C(SiC3)(CH3)(NN)	C(CSiN)(H)3	Si(CHHO)(CC3)(CH3)(CCN)	123.2540	0.802	2	123.2540	0.643	2	123.2540	0.643	2	123.2540	0.643	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:3:1:1:	4:4:4:3:	C-4:Si-4:C-2:	C-3:N-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CHHN)(SiC3)(CC)	C(CSiC)(NCS)(H)2	Si(CCCH)3(CCC)	C(CHHN)(SiC3)(CC)	C(CSiC)(NCS)(H)2	Si(CCCH)3(CCC)	120.2230	0.366	2	120.2230	0.134	2	120.2230	0.134	2	119.8380	0.512	3	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:3:1:1:	4:4:4:3:	C-4:Si-4:C-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HH)(SiC3)(CN)	C(C[6a]C[6a]2)(CSiC)(H)2	Si(CH3)3(CCC)	C(CC[6a]HH)(SiC3)(CN)	C(C[6a]C[6a]2)(CSiC)(H)2	Si(CH3)3(CCC)	119.0680	0.000	1	119.0680	0.000	1	119.0680	0.000	1	119.8380	0.512	3	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:3:2:1:	4:4:4:3:	C-4:Si-4:C-2:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	Si(CC3)(CH3)2(CCC)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	Si(CC3)(CH3)2(CCC)	120.9563	2.123	3	120.9563	4.506	3	122.2764	5.647	7	122.2764	5.647	7	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:3:2:1:	4:4:4:3:	C-4:Si-4:C-2:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	Si(CCCH)3(CCC)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	Si(CCCH)3(CCC)	121.4725	1.090	2	121.4725	1.187	2	122.2764	5.647	7	122.2764	5.647	7	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:3:2:1:	4:4:4:3:	C-4:Si-4:C-2:	C[6a]-3:C-3:O-2:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	Si(CCCH)3(CCC)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	Si(CCCH)3(CCC)	125.0605	1.288	2	125.0605	1.658	2	122.2764	5.647	7	122.2764	5.647	7	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:3:4:2:	4:4:4:3:	C-4:Si-4:C-2:	C[6a]-3:C-3:C-4:N-2:	C-4:C-4:C-4:C-3:	C(CC[6a]CN)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	Si(CH3)3(CCC)	C(CC[6a]CN)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	Si(CH3)3(CCC)	125.2810	0.000	1	125.2810	0.000	1	125.2810	0.000	1	125.2810	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:4:4:2:	4:4:4:3:	C-4:Si-4:C-2:	C-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-3:	C(CCCO)(SiC3)(CW)	C(CSiC)(CH3)2(OGe)	Si(CH3)3(CCC)	C(CCCO)(SiC3)(CW)	C(CSiC)(CH3)2(OGe)	Si(CH3)3(CCC)	126.0540	0.000	1	126.0540	0.000	1	125.9310	0.030	2	125.9310	0.030	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:4:4:2:	4:4:4:3:	C-4:Si-4:C-2:	C-3:C-4:C-4:O-2:	C-4:C-4:C-4:C-3:	C(CCCO)(SiC3)(CW)	C(CSiC)(CH3)2(OSi)	Si(CH3)3(CCC)	C(CCCO)(SiC3)(CW)	C(CSiC)(CH3)2(OSi)	Si(CH3)3(CCC)	125.8080	0.000	1	125.8080	0.000	1	125.9310	0.030	2	125.9310	0.030	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:2:	3:4:4:4:	4:4:4:3:	Si-4:C-4:C-2:	C-3:C-4:C-4:C-4:	C-4:C-4:C-4:C-3:	C(SiC3)(CC3)(CSi)	C(CSiC)(CH3)3	Si(CH3)3(CCC)	C(SiC3)(CC3)(CSi)	C(CSiC)(CH3)3	Si(CH3)3(CCC)	123.1730	0.000	1	123.1730	0.000	1	123.1730	0.000	1	123.1730	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:1:1:1:	3:4:4:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C(SiC[6a]CC)(CH3)(CCH)	C(CSiC)(H)3	Si(C[6a]C[6a]2)(CH3)2(CCC)	C(SiC[6a]CC)(CH3)(CCH)	C(CSiC)(H)3	Si(C[6a]C[6a]2)(CH3)2(CCC)	117.2350	0.130	2	117.2350	0.017	2	117.2350	0.017	2	117.2350	0.017	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	Si(CH3)3(CCC)	C(SiC3)(CH3)(CBC)	C(CSiC)(H)3	Si(CH3)3(CCC)	111.5507	3.386	4	111.5507	11.464	4	112.5454	6.392	8	112.5454	6.392	8	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(SiC3)(CH3)(CCC)	C(CSiC)(H)3	Si(CH3)3(CCC)	C(SiC3)(CH3)(CCC)	C(CSiC)(H)3	Si(CH3)3(CCC)	112.7600	0.000	2	112.7600	0.000	2	112.5454	6.392	8	112.5454	6.392	8	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(SiC3)(CH3)(CCH)	C(CSiC)(H)3	Si(CH3)3(CCC)	C(SiC3)(CH3)(CCH)	C(CSiC)(H)3	Si(CH3)3(CCC)	114.3200	0.000	2	114.3200	0.000	2	112.5454	6.392	8	112.5454	6.392	8	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:3:1:1:	3:4:4:3:	Si-4:C-4:C-3:	C-3:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C(SiC[6a]CC)(CCHH)(CCH)	C(CN[5a]O)(CSiC)(H)2	Si(C[6a]C[6a]2)(CH3)2(CCC)	C(SiC[6a]CC)(CCHH)(CCH)	C(CN[5a]O)(CSiC)(H)2	Si(C[6a]C[6a]2)(CH3)2(CCC)	119.4510	0.000	1	119.4510	0.000	1	119.4510	0.000	1	119.4510	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:3:2:1:	4:4:4:3:	C-4:Si-4:C-3:	C-3:C-3:O-2:H-1:	C-4:C-4:C-4:C-3:	C(CCHO)(SiC3)(CCH)	C(CSiC)(CNO)(OH)(H)	Si(CH3)3(CCC)	C(CCHO)(SiC3)(CCH)	C(CSiC)(CNO)(OH)(H)	Si(CH3)3(CCC)	120.7060	0.000	1	120.7060	0.000	1	120.7060	0.000	1	120.7060	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:3:3:1:	4:4:4:3:	C-4:Si-4:C-3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	Si(CH3)3(CCC)	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	Si(CH3)3(CCC)	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	119.7065	3.249	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:3:3:1:	4:4:4:3:	C-4:Si-4:C-3:	C[6a]-3:N-3:C-3:H-1:	C-4:C-4:C-4:C-3:	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	Si(CH3)3(CCC)	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	Si(CH3)3(CCC)	118.4320	0.000	1	118.4320	0.000	1	118.4320	0.000	1	119.7065	3.249	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	3:4:1:1:	3:3:3:3:	Si-4:C-4:C-3:	C-3:C-4:H-1:H-1:	N-3:C[6a]-3:C-3:N-3:	C(SiC[6a]NN)(CCHH)(CCP)	C(CSiC)(CH3)(H)2	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	C(SiC[6a]NN)(CCHH)(CCP)	C(CSiC)(CH3)(H)2	Si(NC[5,6]C[6a])(C[6a]C[6a]2)(CCC)(NCC)	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	4:3:1:1:	3:4:4:3:	Si-4:C-4:C-3:	C[4]-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C(SiC[6a]CC)(CC[4]HH)(CHH)	C(C[4]C[4,4]C[4]H)(CSiC)(H)2	Si(C[6a]C[6a]2)(CH3)2(CCC)	C(SiC[6a]CC)(CC[4]HH)(CHH)	C(C[4]C[4,4]C[4]H)(CSiC)(H)2	Si(C[6a]C[6a]2)(CH3)2(CCC)	118.2760	0.000	1	118.2760	0.000	1	118.2760	0.000	1	118.2760	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:Si-4:C-3:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(SiC3)(CCH)	C(CHHO)(CSiC)(H)2	Si(CH3)3(CCC)	C(CCHH)(SiC3)(CCH)	C(CHHO)(CSiC)(H)2	Si(CH3)3(CCC)	117.5390	0.000	1	117.5390	0.000	1	117.5390	0.000	1	116.9810	1.404	3	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	4:3:1:1:	4:4:4:3:	C-4:Si-4:C-3:	C[5]-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CC[5]HH)(SiC3)(CTiC)	C(C[5]C[5]2Ti)(CSiC)(H)2	Si(CH3)3(CCC)	C(CC[5]HH)(SiC3)(CTiC)	C(C[5]C[5]2Ti)(CSiC)(H)2	Si(CH3)3(CCC)	116.7020	1.530	2	116.7020	2.341	2	116.7020	2.341	2	116.9810	1.404	3	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	4:3:4:1:	3:4:4:3:	Si-4:C-4:C-3:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-4:C-3:	C(SiC[6a]CC)(CCCH)(CHH)	C(CCCN)(CSiC)(CH3)(H)	Si(C[6a]C[6a]2)(CH3)2(CCC)	C(SiC[6a]CC)(CCCH)(CHH)	C(CCCN)(CSiC)(CH3)(H)	Si(C[6a]C[6a]2)(CH3)2(CCC)	118.7400	0.000	1	118.7400	0.000	1	118.1967	0.334	3	118.4285	0.438	4	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	4:3:4:1:	3:4:4:3:	Si-4:C-4:C-3:	C-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-4:C-3:	C(SiC[6a]CC)(CCCH)(CHH)	C(CCHO)(CSiC)(CH3)(H)	Si(C[6a]C[6a]2)(CH3)2(CCC)	C(SiC[6a]CC)(CCCH)(CHH)	C(CCHO)(CSiC)(CH3)(H)	Si(C[6a]C[6a]2)(CH3)2(CCC)	117.9250	0.475	2	117.9250	0.226	2	118.1967	0.334	3	118.4285	0.438	4	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	4:3:4:1:	3:4:4:3:	Si-4:C-4:C-3:	C[5]-4:C-3:C-4:H-1:	C[6a]-3:C-4:C-4:C-3:	C(SiC[6a]CC)(CC[5]CH)(CHH)	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	Si(C[6a]C[6a]2)(CH3)2(CCC)	C(SiC[6a]CC)(CC[5]CH)(CHH)	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	Si(C[6a]C[6a]2)(CH3)2(CCC)	119.1240	0.000	1	119.1240	0.000	1	119.1240	0.000	1	118.4285	0.438	4	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:3:	4:3:4:1:	4:4:4:3:	C-4:Si-4:C-3:	C-4:C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C(CCCH)(SiC3)(CHH)	C(CC[6a]HO)(CSiC)(CH3)(H)	Si(CH3)3(CCC)	C(CCCH)(SiC3)(CHH)	C(CC[6a]HO)(CSiC)(CH3)(H)	Si(CH3)3(CCC)	118.4300	0.000	1	118.4300	0.000	1	118.4300	0.000	1	118.4300	0.000	1	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:4:	3:1:1:1:	2:4:4:3:	Si-4:C-4:C-4:	C-3:H-1:H-1:H-1:	O-2:C-4:C-4:C-3:	C(SiCCO)(CH3)2	C(CSiC)(H)3	Si(OC[6])(CH3)2(CCC)	C(SiCCO)(CH3)2	C(CSiC)(H)3	Si(OC[6])(CH3)2(CCC)	114.6800	3.251	2	114.6800	10.571	2	114.6800	10.571	2	114.6800	10.571	2	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:4:	3:1:1:1:	4:4:3:2:	Si-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:C-2:	C(SiC3)(CH3)2	C(CSiC)(H)3	Si(CH3)2(CCC)(CC)	C(SiC3)(CH3)2	C(CSiC)(H)3	Si(CH3)2(CCC)(CC)	116.8890	0.291	2	116.8890	0.085	2	116.8890	0.085	2	116.9002	5.021	4	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:4:	3:1:1:1:	4:4:3:2:	Si-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:O-2:	C(SiCCO)(CH3)2	C(CSiC)(H)3	Si(CCCH)2(CCC)(OC)	C(SiCCO)(CH3)2	C(CSiC)(H)3	Si(CCCH)2(CCC)(OC)	116.9115	3.870	2	116.9115	14.977	2	116.9115	14.977	2	116.9002	5.021	4	116.9977	22.195	66	116.9977	22.195	66
930	490	880	0:SP2_SP3_SP3	C	C	Si	4:4:4:	3:1:1:1:	4:4:4:3:	Si-4:C-4:C-4:	C-3:H-1:H-1:H-1:	Ge[3,6]-4:C-4:C-4:C-3:	C(SiGe[3,6]CC)(CH3)2	C(CSiC)(H)3	Si(Ge[3,6]Ge[3,6]Ge[3]C[6])(CC3)2(CCC)	C(SiGe[3,6]CC)(CH3)2	C(CSiC)(H)3	Si(Ge[3,6]Ge[3,6]Ge[3]C[6])(CC3)2(CCC)	119.8120	1.721	2	119.8120	2.962	2	119.8120	2.962	2	119.8120	2.962	2	116.9977	22.195	66	116.9977	22.195	66
930	490	882	0:SP2_SP3_SP3	C	C	P[4]	3:3:4:	3:1:1:1:	3:3:3:	P[4]-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[4,6a]-3:C[4]-3:C-3:	C(P[4]C[4,6a]C[4])(CC[6a]H)(CH3)	C(CP[4]C)(H)3	P[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]C)(CCC)	C(P[4]C[4,6a]C[4])(CC[6a]H)(CH3)	C(CP[4]C)(H)3	P[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]C)(CCC){1|C<4>,2|C<3>}	118.0110	0.000	1	118.0110	0.000	1	118.0110	0.000	1	118.0110	0.000	1	118.0110	0.000	1	118.0110	0.000	1
930	490	887	0:SP2_SP3_SP3	C	C	S	3:4:3:	4:3:1:1:	3:3:1:	S-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:O-1:	C(SC[6a]O)(CCHH)(CSeC)	C(CCHH)(CCS)(H)2	S(C[6a]C[6a]2)(CCC)(O)	C(SC[6a]O)(CCHH)(CSeC)	C(CCHH)(CCS)(H)2	S(C[6a]C[6a]2)(CCC)(O)	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	115.9947	5.845	7	115.9947	5.845	7
930	490	887	0:SP2_SP3_SP3	C	C	S	3:4:3:	4:4:4:3:	3:3:1:	S-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:O-1:	C(SC[6a]O)(CC3)(CHH)	C(CC[5a]HO)(CH3)2(CCS)	S(C[6a]C[6a]2)(CCC)(O)	C(SC[6a]O)(CC3)(CHH)	C(CC[5a]HO)(CH3)2(CCS)	S(C[6a]C[6a]2)(CCC)(O)	116.1770	0.000	1	116.1770	0.000	1	116.5602	0.115	5	116.5602	0.115	5	115.9947	5.845	7	115.9947	5.845	7
930	490	887	0:SP2_SP3_SP3	C	C	S	3:4:3:	4:4:4:3:	3:3:1:	S-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:O-1:	C(SC[6a]O)(CC3)(CHH)	C(CC[6]HO)(CCHH)2(CCS)	S(C[6a]C[6a]2)(CCC)(O)	C(SC[6a]O)(CC3)(CHH)	C(CC[6]HO)(CCHH)2(CCS)	S(C[6a]C[6a]2)(CCC)(O)	116.3940	0.000	2	116.3940	0.000	2	116.5602	0.115	5	116.5602	0.115	5	115.9947	5.845	7	115.9947	5.845	7
930	490	887	0:SP2_SP3_SP3	C	C	S	3:4:3:	4:4:4:3:	3:3:1:	S-3:C-4:C-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:O-1:	C(SC[6a]O)(CC3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	S(C[6a]C[6a]2)(CCC)(O)	C(SC[6a]O)(CC3)(CHH)	C(CC[6a]HO)(CCHH)(CH3)(CCS)	S(C[6a]C[6a]2)(CCC)(O)	116.9180	0.000	2	116.9180	0.000	2	116.5602	0.115	5	116.5602	0.115	5	115.9947	5.845	7	115.9947	5.845	7
930	490	887	0:SP2_SP3_SP3	C	C	S	4:3:3:	3:3:2:1:	3:3:1:	C-4:S-3:C-3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:O-1:	C(CC[6a]HO)(SC[6a]O)(CHO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	S(C[6a]C[6a]2)(CCC)(O)	C(CC[6a]HO)(SC[6a]O)(CHO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	S(C[6a]C[6a]2)(CCC)(O)	118.3900	0.000	1	118.3900	0.000	1	118.3900	0.000	1	118.3900	0.000	1	115.9947	5.845	7	115.9947	5.845	7
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	3:1:1:1:	4:4:3:3:	C-4:N-4:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-3:C-3:	C(CH3)(NC3)(H)	C(CHN)(H)3	N(CCHH)2(CCH)2	C(CH3)(NC3)(H)	C(CHN)(H)3	N(CCHH)2(CCH)2	119.0850	0.204	2	119.0850	0.041	2	119.0850	0.041	2	119.0850	0.041	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	3:1:1:1:	4:4:4:3:	C-4:N-4:H-1:	C-3:H-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CH3)(NC3)(H)	C(CHN)(H)3	N(CCHH)3(CCH)	C(CH3)(NC3)(H)	C(CHN)(H)3	N(CCHH)3(CCH)	117.2330	0.850	2	117.2330	0.722	2	117.2330	0.722	2	117.2330	0.722	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:N-4:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CHHN)(NCHH)(H)	C(CHN)(NCC)(H)2	N(CC[6a]HH)(CCH)(H)2	C(CHHN)(NCHH)(H)	C(CHN)(NCC)(H)2	N(CC[6a]HH)(CCH)(H)2	112.9680	0.000	1	112.9680	0.000	1	111.4980	4.322	2	111.4980	4.322	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:N-4:H-1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CHHN)(NCHH)(H)	C(CHN)(NCH)(H)2	N(CCHH)(CCH)(H)2	C(CHHN)(NCHH)(H)	C(CHN)(NCH)(H)2	N(CCHH)(CCH)(H)2	110.0280	0.000	1	110.0280	0.000	1	111.4980	4.322	2	111.4980	4.322	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	3:3:1:1:	4:4:4:3:	C-4:N-4:H-1:	C-3:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(NC3)(H)	C(CCH)(CHN)(H)2	N(CCHH)3(CCH)	C(CCHH)(NC3)(H)	C(CCH)(CHN)(H)2	N(CCHH)3(CCH)	115.7310	0.000	1	115.7310	0.000	1	115.7310	0.000	1	115.7310	0.000	1	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	4:3:1:1:	3:1:1:1:	C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NH3)(H)	C(CCHH)(CHN)(H)2	N(CCH)(H)3	C(CCHH)(NH3)(H)	C(CCHH)(CHN)(H)2	N(CCH)(H)3	111.8870	0.000	1	111.8870	0.000	1	111.8870	0.000	1	111.8870	0.000	1	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:N-4:H-1:	N-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CHHN)(NCHH)(H)	C(NH3)(CHN)(H)2	N(CCHH)(CCH)(H)2	C(CHHN)(NCHH)(H)	C(NH3)(CHN)(H)2	N(CCHH)(CCH)(H)2	109.7295	4.562	2	109.7295	20.808	2	109.7295	20.808	2	110.9277	14.711	3	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:N-4:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:H-1:H-1:	C(CC[6]HH)(NCHH)(O)	C(C[6]C[6]2H)(CNO)(H)2	N(CC3)(CCO)(H)2	C(CC[6]HH)(NCHH)(O)	C(C[6]C[6]2H)(CNO)(H)2	N(CC3)(CCO)(H)2	113.3240	0.000	1	113.3240	0.000	1	113.3240	0.000	1	110.9277	14.711	3	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	4:3:1:1:	4:4:3:3:	C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-3:C-3:	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	N(CCHH)2(CCH)2	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	N(CCHH)2(CCH)2	116.9170	1.990	2	116.9170	3.959	2	116.9170	3.959	2	116.9170	3.959	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	N(CCHH)2(CH3)(CCH)	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	N(CCHH)2(CH3)(CCH)	116.0630	0.000	1	116.0630	0.000	1	114.8457	6.833	3	114.8457	6.833	3	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	4:3:1:1:	4:4:4:3:	C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:C-4:C-3:	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	N(CCHH)3(CCH)	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	N(CCHH)3(CCH)	114.2370	3.383	2	114.2370	11.443	2	114.8457	6.833	3	114.8457	6.833	3	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:1:	4:3:4:3:	3:1:1:1:	C-4:N-4:O-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C(CC[6a]C[5]C)(NH3)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	N(CCO)(H)3	C(CC[6a]C[5]C)(NH3)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	N(CCO)(H)3	114.9230	0.000	1	114.9230	0.000	1	114.9230	0.000	1	114.9230	0.000	1	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:3:	4:3:1:1:	3:1:1:1:	C-4:N-4:C-3:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(NH3)(COO)	C(CCHH)(CCN)(H)2	N(CCC)(H)3	C(CCHH)(NH3)(COO)	C(CCHH)(CCN)(H)2	N(CCC)(H)3	111.2520	0.000	1	111.2520	0.000	1	111.2520	0.000	1	111.2520	0.000	1	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:3:	4:3:1:1:	3:4:4:3:	N-4:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C(NC[6a]CC)(CCHH)(CBH)	C(CCHH)(CCN)(H)2	N(C[6a]C[6a]2)(CH3)2(CCC)	C(NC[6a]CC)(CCHH)(CBH)	C(CCHH)(CCN)(H)2	N(C[6a]C[6a]2)(CH3)2(CCC)	110.4520	0.000	1	110.4520	0.000	1	110.4520	0.000	1	110.4520	0.000	1	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NH3)	C(CCN)(H)3	N(CCC)(H)3	C(CCHH)(CH3)(NH3)	C(CCN)(H)3	N(CCC)(H)3	108.1500	0.000	1	108.1500	0.000	1	109.9050	6.160	2	109.9050	6.160	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:4:	3:1:1:1:	3:1:1:1:	C-4:C-4:N-4:	C-3:H-1:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(NH3)	C(CCN)(H)3	N(CCC)(H)3	C(CHHN)(CH3)(NH3)	C(CCN)(H)3	N(CCC)(H)3	111.6600	0.000	1	111.6600	0.000	1	109.9050	6.160	2	109.9050	6.160	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:4:	3:1:1:1:	4:3:1:1:	N-4:C-4:C-4:	C-3:H-1:H-1:H-1:	C-4:C-3:H-1:H-1:	C(NCHH)(CH3)2	C(CCN)(H)3	N(CCCH)(CCC)(H)2	C(NCHH)(CH3)2	C(CCN)(H)3	N(CCCH)(CCC)(H)2	109.3665	1.799	4	109.3665	3.238	4	109.3665	3.238	4	109.3665	3.238	4	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-4:	C-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CCHH)(CH3)(NH3)	C(CH3)(CCN)(H)2	N(CCC)(H)3	C(CCHH)(CH3)(NH3)	C(CH3)(CCN)(H)2	N(CCC)(H)3	110.5840	0.000	1	110.5840	0.000	1	110.5840	0.000	1	118.6385	129.750	2	113.5401	19.829	27	113.5401	19.829	27
930	490	892	0:SP2_SP3_SP3	C	C	N	4:4:4:	4:3:1:1:	3:1:1:1:	C-4:C-4:N-4:	N-4:C-3:H-1:H-1:	C-3:H-1:H-1:H-1:	C(CHHN)(CH3)(NH3)	C(NH3)(CCN)(H)2	N(CCC)(H)3	C(CHHN)(CH3)(NH3)	C(NH3)(CCN)(H)2	N(CCC)(H)3	126.6930	0.000	1	126.6930	0.000	1	126.6930	0.000	1	118.6385	129.750	2	113.5401	19.829	27	113.5401	19.829	27
930	490	893	0:SP2_SP2_SP3	C	C	O	2:3:4:	3:1:1:1:	5:3:	O-2:N-3:C-4:	C-3:H-1:H-1:H-1:	C[3,3,5,5,6,6]-5:C-3:	C(OC[3,3,5,5,6,6])(NFeH)(CH3)	C(CNO)(H)3	O(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Fe)(CCN)	C(OC[3,3,5,5,6,6])(NFeH)(CH3)	C(CNO)(H)3	O(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Fe)(CCN)	114.6512	0.405	6	114.6512	0.164	6	114.6512	0.164	6	114.6512	0.164	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:3:4:	4:4:3:3:	3:3:	O-2:C-3:C-4:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:	C(OC[6a])(CZnH)(CC3)	C(CH3)2(CCO)(COO)	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CZnH)(CC3)	C(CH3)2(CCO)(COO)	O(C[6a]C[6a]2)(CCC)	106.5010	0.000	1	106.5010	0.000	1	106.5010	0.000	1	106.5010	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	2:3:1:1:	3:3:	O-2:C-4:O-1:	O-2:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(C[6a]C[6a]2)(CCO)	108.2192	0.548	5	108.2192	0.300	5	108.2192	0.300	5	108.2192	0.300	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	2:3:1:1:	4:3:	O-2:C-4:O-1:	O-2:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(C[6]C[6]2H)(CCO)	104.2090	0.000	1	104.2090	0.000	1	108.3640	34.528	2	108.3640	34.528	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	2:3:1:1:	4:3:	O-2:C-4:O-1:	O-2:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(C[6]C[6]O[6]H)(CCO)	C(OC[6])(CHHO)(O)	C(OC[6a])(COO)(H)2	O(C[6]C[6]O[6]H)(CCO)	112.5190	0.000	1	112.5190	0.000	1	108.3640	34.528	2	108.3640	34.528	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:H-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CH3)(H)	C(CHO)(H)3	O(C[5a]C[5a]N[5a])(CCH)	C(OC[5a])(CH3)(H)	C(CHO)(H)3	O(C[5a]C[5a]N[5a])(CCH)	112.9810	1.066	2	112.9810	1.137	2	112.9810	1.137	2	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(OC[6a])(CF3)(O)	C(COO)(F)3	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CF3)(O)	C(COO)(F)3	O(C[6a]C[6a]2)(CCO)	112.5720	0.000	1	112.5720	0.000	1	112.5720	0.000	1	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	I[5]-3:C-3:	C(OI[5])(CF3)(O)	C(COO)(F)3	O(I[5]C[5,6a]O[5])(CCO)	C(OI[5])(CF3)(O)	C(COO)(F)3	O(I[5]C[5,6a]O[5])(CCO)	112.6095	0.978	4	112.6095	0.957	4	112.6095	0.957	4	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]C[5])(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]C[5])(CCO)	109.7100	0.028	2	109.7100	0.001	2	110.4316	0.647	16	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5])(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5])(CCO)	110.6380	0.000	1	110.6380	0.000	1	110.4316	0.647	16	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]C[5])(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]C[5])(CCO)	109.8708	0.589	4	109.8708	0.347	4	110.4316	0.647	16	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2)(CCO)	110.8182	0.789	9	110.8182	0.623	9	110.4316	0.647	16	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a,6]C[5a])(CCO)	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a,6]C[5a])(CCO)	110.6020	0.000	1	110.6020	0.000	1	110.6638	0.601	19	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a,6a]C[5a])(CCO)	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a,6a]C[5a])(CCO)	110.5720	1.053	3	110.5720	1.109	3	110.6638	0.601	19	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a]2)(CCO)	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a]2)(CCO)	110.8282	0.297	4	110.8282	0.088	4	110.6638	0.601	19	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a]N[5a])(CCO)	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a]N[5a])(CCO)	110.3664	0.440	8	110.3664	0.194	8	110.6638	0.601	19	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a]S[5a])(CCO)	C(OC[5a])(CH3)(O)	C(COO)(H)3	O(C[5a]C[5a]S[5a])(CCO)	111.3503	1.535	3	111.3503	2.357	3	110.6638	0.601	19	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6])(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6])(CCO)	110.3335	0.172	2	110.3335	0.030	2	110.5981	0.552	25	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6])(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6])(CCO)	110.8086	0.415	5	110.8086	0.172	5	110.5981	0.552	25	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6])(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6])(CCO)	110.5230	0.702	6	110.5230	0.493	6	110.5981	0.552	25	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-3:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2)(CCO)	110.5920	0.938	12	110.5920	0.880	12	110.5981	0.552	25	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[5,6,6a]C[6a])(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[5,6,6a]C[6a])(CCO)	110.9247	0.553	6	110.9247	0.305	6	110.6244	0.834	319	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[5,6a]C[6a])(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[5,6a]C[6a])(CCO)	110.5387	0.474	4	110.5387	0.225	4	110.6244	0.834	319	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[5a,6a]C[6a])(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[5a,6a]C[6a])(CCO)	110.5697	0.451	8	110.5697	0.203	8	110.6244	0.834	319	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6,6,6a]C[6a])(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6,6,6a]C[6a])(CCO)	111.0440	0.449	3	111.0440	0.201	3	110.6244	0.834	319	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6,6a]C[6a])(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6,6a]C[6a])(CCO)	109.8042	0.896	8	109.8042	0.804	8	110.6244	0.834	319	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6a,6a]C[6a])(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6a,6a]C[6a])(CCO)	110.4964	0.469	19	110.4964	0.220	19	110.6244	0.834	319	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CH3)(O)	C(COO)(H)3	O(C[6a]C[6a]2)(CCO)	110.6492	0.952	271	110.6492	0.906	271	110.6244	0.834	319	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	3:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:	C(ON[5])(CH3)(O)	C(COO)(H)3	O(N[5]C[5]2)(CCO)	C(ON[5])(CH3)(O)	C(COO)(H)3	O(N[5]C[5]2)(CCO)	108.8020	0.000	1	108.8020	0.000	1	108.8020	0.000	1	110.6497	0.874	387	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:H-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(H)	C(CHO)(H)3	O(C[6]C[6]O[6]H)(CCH)	C(OC[6])(CH3)(H)	C(CHO)(H)3	O(C[6]C[6]O[6]H)(CCH)	107.9190	0.000	1	107.9190	0.000	1	107.9190	0.000	1	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:N-1:	C-3:Cl-1:Cl-1:Cl-1:	C[6]-4:C-3:	C(OC[6])(CCl3)(N)	C(CNO)(Cl)3	O(C[6]C[6]O[6]H)(CCN)	C(OC[6])(CCl3)(N)	C(CNO)(Cl)3	O(C[6]C[6]O[6]H)(CCN)	107.2450	0.000	1	107.2450	0.000	1	107.2450	0.000	1	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[6]-4:C-3:	C(OC[6])(CCl3)(O)	C(COO)(Cl)3	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCl3)(O)	C(COO)(Cl)3	O(C[6]C[6]2H)(CCO)	109.2217	0.176	3	109.2217	0.031	3	109.2217	0.031	3	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	B[3x6]-4:C-3:	C(OB[3x6])(CF3)(O)	C(COO)(F)3	O(B[3x6]N[5a,6,6]3)(CCO)	C(OB[3x6])(CF3)(O)	C(COO)(F)3	O(B[3x6]N[5a,6,6]3)(CCO)	110.4600	0.000	1	110.4600	0.000	1	110.4600	0.000	1	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6,6]-4:C-3:	C(OC[6,6])(CF3)(O)	C(COO)(F)3	O(C[6,6]C[3x6]C[6,6]C)(CCO)	C(OC[6,6])(CF3)(O)	C(COO)(F)3	O(C[6,6]C[3x6]C[6,6]C)(CCO)	108.4620	0.215	2	108.4620	0.046	2	108.4620	0.046	2	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[5,5]-4:C-3:	C(OB[5,5])(CH3)(O)	C(COO)(H)3	O(B[5,5]N[5,5]O[5]2)(CCO)	C(OB[5,5])(CH3)(O)	C(COO)(H)3	O(B[5,5]N[5,5]O[5]2)(CCO)	111.7160	0.168	2	111.7160	0.028	2	111.7160	0.028	2	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[5]-4:C-3:	C(OB[5])(CH3)(O)	C(COO)(H)3	O(B[5]C[5,6a]C[6a]C[5])(CCO)	C(OB[5])(CH3)(O)	C(COO)(H)3	O(B[5]C[5,6a]C[6a]C[5])(CCO)	112.5050	0.000	1	112.5050	0.000	1	112.9988	0.946	5	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[5]-4:C-3:	C(OB[5])(CH3)(O)	C(COO)(H)3	O(B[5]C[5x3,6x5,20x6]N[5]O)(CCO)	C(OB[5])(CH3)(O)	C(COO)(H)3	O(B[5]C[5x3,6x5,20x6]N[5]O)(CCO)	113.1223	1.077	4	113.1223	1.160	4	112.9988	0.946	5	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[6]-4:C-3:	C(OB[6])(CH3)(O)	C(COO)(H)3	O(B[6]C[6,6a]N[6,6]O)(CCO)	C(OB[6])(CH3)(O)	C(COO)(H)3	O(B[6]C[6,6a]N[6,6]O)(CCO)	113.4830	0.000	1	113.4830	0.000	1	112.6789	0.486	9	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[6]-4:C-3:	C(OB[6])(CH3)(O)	C(COO)(H)3	O(B[6]N[5a,6]2F)(CCO)	C(OB[6])(CH3)(O)	C(COO)(H)3	O(B[6]N[5a,6]2F)(CCO)	113.3825	0.667	2	113.3825	0.445	2	112.6789	0.486	9	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[6]-4:C-3:	C(OB[6])(CH3)(O)	C(COO)(H)3	O(B[6]N[6]2O)(CCO)	C(OB[6])(CH3)(O)	C(COO)(H)3	O(B[6]N[6]2O)(CCO)	112.3103	0.446	6	112.3103	0.199	6	112.6789	0.486	9	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[6a]-4:C-3:	C(OB[6a])(CH3)(O)	C(COO)(H)3	O(B[6a]O[6a]2O)(CCO)	C(OB[6a])(CH3)(O)	C(COO)(H)3	O(B[6a]O[6a]2O)(CCO)	112.7930	0.061	2	112.7930	0.004	2	112.7930	0.004	2	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3,5]-4:C-3:	C(OC[3,5])(CH3)(O)	C(COO)(H)3	O(C[3,5]C[3,5]C[3]C[5])(CCO)	C(OC[3,5])(CH3)(O)	C(COO)(H)3	O(C[3,5]C[3,5]C[3]C[5])(CCO)	111.2280	0.000	1	111.2280	0.000	1	111.2280	0.000	1	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3,6]-4:C-3:	C(OC[3,6])(CH3)(O)	C(COO)(H)3	O(C[3,6]C[3,6]C[3]C[6])(CCO)	C(OC[3,6])(CH3)(O)	C(COO)(H)3	O(C[3,6]C[3,6]C[3]C[6])(CCO)	111.0700	0.810	2	111.0700	0.657	2	110.6665	0.650	6	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3,6]-4:C-3:	C(OC[3,6])(CH3)(O)	C(COO)(H)3	O(C[3,6]C[3,6]N[3]O[6])(CCO)	C(OC[3,6])(CH3)(O)	C(COO)(H)3	O(C[3,6]C[3,6]N[3]O[6])(CCO)	110.4647	0.837	4	110.4647	0.701	4	110.6665	0.650	6	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:	C(OC[3])(CH3)(O)	C(COO)(H)3	O(C[3]C[3]2C)(CCO)	C(OC[3])(CH3)(O)	C(COO)(H)3	O(C[3]C[3]2C)(CCO)	111.6665	0.070	2	111.6665	0.005	2	111.5027	0.083	3	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3]-4:C-3:	C(OC[3])(CH3)(O)	C(COO)(H)3	O(C[3]C[3]2N)(CCO)	C(OC[3])(CH3)(O)	C(COO)(H)3	O(C[3]C[3]2N)(CCO)	111.1750	0.000	1	111.1750	0.000	1	111.5027	0.083	3	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C-3:	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(C[3x6]C[4x6]C[6,6]2)(CCO)	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(C[3x6]C[4x6]C[6,6]2)(CCO)	109.4160	0.000	1	109.4160	0.000	1	110.7678	0.692	6	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C-3:	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(C[3x6]C[6,6]3)(CCO)	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(C[3x6]C[6,6]3)(CCO)	110.6483	0.251	3	110.6483	0.063	3	110.7678	0.692	6	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[3x6]-4:C-3:	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(C[3x6]C[6,6a]C[3x6]C[4x6])(CCO)	C(OC[3x6])(CH3)(O)	C(COO)(H)3	O(C[3x6]C[6,6a]C[3x6]C[4x6])(CCO)	111.6230	0.059	2	111.6230	0.004	2	110.7678	0.692	6	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4,5]-4:C-3:	C(OC[4,5])(CH3)(O)	C(COO)(H)3	O(C[4,5]C[5,6a]C[4,5]2)(CCO)	C(OC[4,5])(CH3)(O)	C(COO)(H)3	O(C[4,5]C[5,6a]C[4,5]2)(CCO)	110.7250	0.980	3	110.7250	0.960	3	110.7250	0.960	3	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4,6]-4:C-3:	C(OC[4,6])(CH3)(O)	C(COO)(H)3	O(C[4,6]C[4,6]C[4]C[6])(CCO)	C(OC[4,6])(CH3)(O)	C(COO)(H)3	O(C[4,6]C[4,6]C[4]C[6])(CCO)	110.5927	1.109	11	110.5927	1.229	11	110.6803	1.074	13	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4,6]-4:C-3:	C(OC[4,6])(CH3)(O)	C(COO)(H)3	O(C[4,6]C[4,6a]C[4,6]C[6])(CCO)	C(OC[4,6])(CH3)(O)	C(COO)(H)3	O(C[4,6]C[4,6a]C[4,6]C[6])(CCO)	111.1620	0.212	2	111.1620	0.045	2	110.6803	1.074	13	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,5]C[4]C)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,5]C[4]C)(CCO)	110.7645	0.834	2	110.7645	0.695	2	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,5]C[4]H)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,5]C[4]H)(CCO)	112.0440	0.000	1	112.0440	0.000	1	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,6]C[4]C)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,6]C[4]C)(CCO)	110.7088	0.869	4	110.7088	0.755	4	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,6]C[4]H)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4,6]C[4]H)(CCO)	110.5463	0.542	3	110.5463	0.294	3	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4]2C)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4]2C)(CCO)	110.2850	0.000	1	110.2850	0.000	1	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4]2H)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4]2H)(CCO)	111.1504	0.647	8	111.1504	0.419	8	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4]N[4]H)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[4]N[4]H)(CCO)	110.6370	0.000	1	110.6370	0.000	1	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[6a]C[4]2)(CCO)	C(OC[4])(CH3)(O)	C(COO)(H)3	O(C[4]C[6a]C[4]2)(CCO)	110.2350	0.000	1	110.2350	0.000	1	110.8765	0.486	21	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[4x6]-4:C-3:	C(OC[4x6])(CH3)(O)	C(COO)(H)3	O(C[4x6]C[6,6,6a]C[3x6]C[4x6])(CCO)	C(OC[4x6])(CH3)(O)	C(COO)(H)3	O(C[4x6]C[6,6,6a]C[3x6]C[4x6])(CCO)	111.1085	0.302	2	111.1085	0.091	2	111.1085	0.091	2	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6,6]-4:C-3:	C(OC[5,5,6,6])(CH3)(O)	C(COO)(H)3	O(C[5,5,6,6]C[5,6,6]2C[5,5])(CCO)	C(OC[5,5,6,6])(CH3)(O)	C(COO)(H)3	O(C[5,5,6,6]C[5,6,6]2C[5,5])(CCO)	111.5330	0.000	1	111.5330	0.000	1	111.5330	0.000	1	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5,6]-4:C-3:	C(OC[5,5,6])(CH3)(O)	C(COO)(H)3	O(C[5,5,6]C[5,5]C[5,6]2)(CCO)	C(OC[5,5,6])(CH3)(O)	C(COO)(H)3	O(C[5,5,6]C[5,5]C[5,6]2)(CCO)	110.4400	0.000	1	110.4400	0.000	1	110.4400	0.000	1	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C-3:	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(C[5,5]C[5,5,6,6]C[5,5,6]H)(CCO)	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(C[5,5]C[5,5,6,6]C[5,5,6]H)(CCO)	111.3950	0.619	2	111.3950	0.384	2	111.1324	0.434	13	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C-3:	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(C[5,5]C[5,5,6]2H)(CCO)	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(C[5,5]C[5,5,6]2H)(CCO)	111.1861	0.765	8	111.1861	0.586	8	111.1324	0.434	13	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,5]-4:C-3:	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(C[5,5]C[5,5]C[5,6]C[5])(CCO)	C(OC[5,5])(CH3)(O)	C(COO)(H)3	O(C[5,5]C[5,5]C[5,6]C[5])(CCO)	110.8140	0.363	3	110.8140	0.132	3	111.1324	0.434	13	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6,6]-4:C-3:	C(OC[5,6,6])(CH3)(O)	C(COO)(H)3	O(C[5,6,6]C[5,5,6,6]C[6,6]O[5,6])(CCO)	C(OC[5,6,6])(CH3)(O)	C(COO)(H)3	O(C[5,6,6]C[5,5,6,6]C[6,6]O[5,6])(CCO)	110.6430	0.000	1	110.6430	0.000	1	110.9545	0.194	2	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6,6]-4:C-3:	C(OC[5,6,6])(CH3)(O)	C(COO)(H)3	O(C[5,6,6]C[5,5,6,6]O[5,6]C[6])(CCO)	C(OC[5,6,6])(CH3)(O)	C(COO)(H)3	O(C[5,6,6]C[5,5,6,6]O[5,6]C[6])(CCO)	111.2660	0.000	1	111.2660	0.000	1	110.9545	0.194	2	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,5,6,6]C[5,6]H)(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,5,6,6]C[5,6]H)(CCO)	110.8910	0.000	1	110.8910	0.000	1	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)	112.2160	0.000	1	112.2160	0.000	1	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,5,6]C[5,6]H)(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,5,6]C[5,6]H)(CCO)	110.9436	0.499	5	110.9436	0.249	5	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6,6]C[5,6]H)(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6,6]C[5,6]H)(CCO)	111.1568	1.129	17	111.1568	1.274	17	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6,6]C[5]C[6])(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6,6]C[5]C[6])(CCO)	110.0070	0.000	1	110.0070	0.000	1	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6,6]C[6]O[5])(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6,6]C[6]O[5])(CCO)	111.0710	0.000	1	111.0710	0.000	1	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]2C)(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]2C)(CCO)	110.2600	0.000	1	110.2600	0.000	1	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]2C[6])(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]2C[6])(CCO)	110.1130	0.000	1	110.1130	0.000	1	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]2H)(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]2H)(CCO)	110.3340	0.454	6	110.3340	0.206	6	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]C[5]C[6])(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]C[5,6]C[5]C[6])(CCO)	110.5442	0.246	6	110.5442	0.060	6	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]N[5,6]C[5]C[6])(CCO)	C(OC[5,6])(CH3)(O)	C(COO)(H)3	O(C[5,6]N[5,6]C[5]C[6])(CCO)	111.4150	0.000	1	111.4150	0.000	1	110.8689	0.758	41	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[3,5]C[5,6]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[3,5]C[5,6]H)(CCO)	108.6170	0.000	1	108.6170	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[3,5]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[3,5]C[5]H)(CCO)	111.9793	0.853	6	111.9793	0.727	6	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[4,5]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[4,5]C[5]H)(CCO)	112.0100	0.000	1	112.0100	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,3x6]C[5,5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,3x6]C[5,5]H)(CCO)	110.5605	0.319	2	110.5605	0.102	2	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,3x6]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,3x6]C[5]H)(CCO)	111.0790	0.453	2	111.0790	0.205	2	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]C[5,6,6]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]C[5,6,6]H)(CCO)	111.0683	1.099	4	111.0683	1.208	4	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]C[5]H)(CCO)	111.8420	0.000	1	111.8420	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]O[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5,6]O[5]H)(CCO)	110.5060	0.000	1	110.5060	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]2H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]2H)(CCO)	111.4460	0.000	1	111.4460	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5,6]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5,6]H)(CCO)	110.7630	0.000	1	110.7630	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5]C)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5]C)(CCO)	110.8870	0.000	1	110.8870	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]C[5]H)(CCO)	110.9315	0.669	11	110.9315	0.448	11	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]N[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,5]N[5]H)(CCO)	110.0310	0.000	1	110.0310	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6,6]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6,6]C[5]H)(CCO)	111.1333	1.304	9	111.1333	1.702	9	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6,6]O[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6,6]O[5]H)(CCO)	110.5430	0.000	1	110.5430	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]C[5]C)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]C[5]C)(CCO)	110.3162	0.753	11	110.3162	0.567	11	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]C[5]H)(CCO)	111.2992	0.558	36	111.2992	0.311	36	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]O[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6]O[5]H)(CCO)	111.1025	0.646	4	111.1025	0.417	4	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6a]C[5,5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6a]C[5,5]H)(CCO)	111.8740	1.054	2	111.8740	1.110	2	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6a]C[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6a]C[5]H)(CCO)	111.2618	0.776	6	111.2618	0.603	6	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6a]N[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5,6a]N[5]H)(CCO)	111.0235	1.001	2	111.0235	1.001	2	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2C)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2C)(CCO)	110.5361	1.050	33	110.5361	1.103	33	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2Fe)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2Fe)(CCO)	110.6422	0.968	4	110.6422	0.937	4	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]2H)(CCO)	111.0568	0.866	109	111.0568	0.751	109	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]N[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]N[5]H)(CCO)	110.9695	0.782	8	110.9695	0.612	8	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]O[5]C)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]O[5]C)(CCO)	110.8720	0.048	2	110.8720	0.002	2	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]O[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]O[5]H)(CCO)	111.2199	0.728	13	111.2199	0.530	13	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]O[5]P)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]O[5]P)(CCO)	110.3610	0.000	1	110.3610	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]S[5]H)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[5]S[5]H)(CCO)	111.2887	0.542	3	111.2887	0.294	3	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[6a]C[5]2)(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[6a]C[5]2)(CCO)	109.4940	0.000	1	109.4940	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[6a]C[5]O[5])(CCO)	C(OC[5])(CH3)(O)	C(COO)(H)3	O(C[5]C[6a]C[5]O[5])(CCO)	108.3490	0.000	1	108.3490	0.000	1	110.9944	0.803	279	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3,6,6]C[3,6]C[6])(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3,6,6]C[3,6]C[6])(CCO)	110.7790	0.000	1	110.7790	0.000	1	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3x6]2H)(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3x6]2H)(CCO)	110.9142	0.222	11	110.9142	0.049	11	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3x6]C[6,6]C)(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3x6]C[6,6]C)(CCO)	110.2516	1.188	5	110.2516	1.411	5	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3x6]C[6,6]H)(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[3x6]C[6,6]H)(CCO)	110.9811	0.289	7	110.9811	0.084	7	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[5,3x6]C[3x6]H)(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[5,3x6]C[3x6]H)(CCO)	111.1827	1.413	3	111.1827	1.997	3	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[5,6,6]C[5,6]C[6])(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[5,6,6]C[5,6]C[6])(CCO)	110.4613	0.370	3	110.4613	0.137	3	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[5,6,6]C[6,6]H)(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[5,6,6]C[6,6]H)(CCO)	109.8515	0.241	2	109.8515	0.058	2	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[6,6]C[6]2)(CCO)	C(OC[6,6])(CH3)(O)	C(COO)(H)3	O(C[6,6]C[6,6]C[6]2)(CCO)	111.2880	0.000	1	111.2880	0.000	1	110.7541	0.487	33	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[3,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[3,6]C[6]H)(CCO)	110.5607	0.310	3	110.5607	0.096	3	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[3x6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[3x6]C[6]H)(CCO)	110.6980	0.289	3	110.6980	0.084	3	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[4,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[4,6]C[6]H)(CCO)	111.1735	0.543	4	111.1735	0.294	4	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[4x6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[4x6]C[6]H)(CCO)	111.4840	1.072	4	111.4840	1.149	4	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,5,6,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,5,6,6]C[6]H)(CCO)	112.4980	0.000	1	112.4980	0.000	1	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,5,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,5,6]C[6]H)(CCO)	110.8663	0.395	3	110.8663	0.156	3	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6,6]C[6,6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6,6]C[6,6]H)(CCO)	110.4673	1.247	3	110.4673	1.556	3	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6,6]C[6]H)(CCO)	111.3190	0.594	4	111.3190	0.353	4	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]2H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]2H)(CCO)	112.6360	0.000	1	112.6360	0.000	1	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6,6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6,6]H)(CCO)	110.6858	0.603	5	110.6858	0.364	5	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6]C)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6]C)(CCO)	109.8190	0.008	2	109.8190	0.000	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]C[6]H)(CCO)	110.9512	0.760	73	110.9512	0.577	73	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]N[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]N[6]H)(CCO)	110.8050	0.000	1	110.8050	0.000	1	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]O[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5,6]O[6]H)(CCO)	111.2420	0.000	1	111.2420	0.000	1	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5]C[6]2)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5]C[6]2)(CCO)	110.2210	0.000	1	110.2210	0.000	1	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5a,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[5a,6]C[6]H)(CCO)	113.4880	3.169	2	113.4880	10.044	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]2H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]2H)(CCO)	111.2805	0.713	2	111.2805	0.509	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6]C)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6]C)(CCO)	107.5535	0.677	2	107.5535	0.458	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6]H)(CCO)	110.9024	0.848	139	110.9024	0.719	139	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6]O)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]C[6]O)(CCO)	110.0450	3.356	2	110.0450	11.262	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]O[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6]O[6]H)(CCO)	111.5787	0.051	3	111.5787	0.003	3	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[5,6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[5,6]H)(CCO)	111.0715	0.507	2	111.0715	0.257	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6,6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6,6]H)(CCO)	111.7270	0.000	1	111.7270	0.000	1	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6]2)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6]2)(CCO)	109.2883	0.771	3	109.2883	0.594	3	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6,6a]C[6]H)(CCO)	111.5110	0.559	7	111.5110	0.312	7	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2C)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2C)(CCO)	111.3198	0.658	13	111.3198	0.433	13	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2Fe)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2Fe)(CCO)	109.8698	0.336	4	109.8698	0.113	4	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2H)(CCO)	110.9466	0.908	882	110.9466	0.825	882	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2N)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2N)(CCO)	110.3315	0.173	2	110.3315	0.030	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2O)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]2O)(CCO)	111.3940	0.305	4	111.3940	0.093	4	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]N[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]N[6]H)(CCO)	110.8275	0.206	2	110.8275	0.042	2	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]O[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]O[6]H)(CCO)	110.4891	0.606	22	110.4891	0.368	22	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]P[6]H)(CCO)	C(OC[6])(CH3)(O)	C(COO)(H)3	O(C[6]C[6]P[6]H)(CCO)	109.8040	0.000	1	109.8040	0.000	1	110.9325	0.827	1202	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	4:3:	O-2:C-4:O-1:	C-3:H-1:I-1:I-1:	C[3x6]-4:C-3:	C(OC[3x6])(CHII)(O)	C(COO)(H)(I)2	O(C[3x6]C[6,6]3)(CCO)	C(OC[3x6])(CHII)(O)	C(COO)(H)(I)2	O(C[3x6]C[6,6]3)(CCO)	112.8640	0.000	1	112.8640	0.000	1	112.8640	0.000	1	110.9459	0.858	1654	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	5:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[3,3,5,4x6]-5:C-3:	C(OB[3,3,5,4x6])(CH3)(O)	C(COO)(H)3	O(B[3,3,5,4x6]B[4x3,5,5,7x6]2B[5x3,5,5,4x6]H)(CCO)	C(OB[3,3,5,4x6])(CH3)(O)	C(COO)(H)3	O(B[3,3,5,4x6]B[4x3,5,5,7x6]2B[5x3,5,5,4x6]H)(CCO)	112.7480	0.000	1	112.7480	0.000	1	112.7480	0.000	1	112.4030	0.243	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	5:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	I[5]-5:C-3:	C(OI[5])(CH3)(O)	C(COO)(H)3	O(I[5]C[5,6a]O[5]OO)(CCO)	C(OI[5])(CH3)(O)	C(COO)(H)3	O(I[5]C[5,6a]O[5]OO)(CCO)	112.2305	0.554	2	112.2305	0.307	2	112.2305	0.307	2	112.4030	0.243	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	6:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:C-3:	C(OB[5x3,5x5,20x6])(CH3)(O)	C(COO)(H)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCO)	C(OB[5x3,5x5,20x6])(CH3)(O)	C(COO)(H)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCO)	110.9740	0.000	1	110.9740	0.000	1	111.0755	0.021	2	111.0755	0.021	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:1:1:1:	6:3:	O-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:C-3:	C(OB[5x3,5x5,20x6])(CH3)(O)	C(COO)(H)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCO)	C(OB[5x3,5x5,20x6])(CH3)(O)	C(COO)(H)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCO)	111.1770	0.000	1	111.1770	0.000	1	111.0755	0.021	2	111.0755	0.021	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:3:	O-2:C-4:H-1:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CHHO)(H)	C(CHO)(OC)(H)2	O(C[6a]C[6a]2)(CCH)	C(OC[6a])(CHHO)(H)	C(CHO)(OC)(H)2	O(C[6a]C[6a]2)(CCH)	109.0970	0.121	3	109.0970	0.015	3	109.0970	0.015	3	110.8637	12.495	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	3:3:	O-2:C-4:O-1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CHHS)(O)	C(COO)(SC)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CHHS)(O)	C(COO)(SC)(H)2	O(C[6a]C[6a]2)(CCO)	116.1640	0.000	1	116.1640	0.000	1	116.1640	0.000	1	110.8637	12.495	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	4:3:	O-2:C-4:O-1:	C-3:N-2:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CHHN)(O)	C(COO)(NN)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CHHN)(O)	C(COO)(NN)(H)2	O(C[6]C[6]2H)(CCO)	109.2107	0.715	3	109.2107	0.511	3	109.2107	0.511	3	110.5961	4.205	19	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	4:3:	O-2:C-4:O-1:	C-3:O-2:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CHHO)(O)	C(COO)(OC)(H)2	O(C[5]C[5]2H)(CCO)	C(OC[5])(CHHO)(O)	C(COO)(OC)(H)2	O(C[5]C[5]2H)(CCO)	110.1260	0.000	1	110.1260	0.000	1	110.1260	0.000	1	110.5961	4.205	19	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	4:3:	O-2:C-4:O-1:	C-3:O-2:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CHHO)(O)	C(COO)(OC)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CHHO)(O)	C(COO)(OC)(H)2	O(C[6]C[6]2H)(CCO)	110.9679	2.260	14	110.9679	5.109	14	110.9679	5.109	14	110.5961	4.205	19	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	4:3:	O-2:C-4:O-1:	C-3:S-2:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CHHS)(O)	C(COO)(SC)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CHHS)(O)	C(COO)(SC)(H)2	O(C[6]C[6]2H)(CCO)	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	110.5961	4.205	19	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:2:1:1:	5:3:	O-2:C-4:H-1:	C-3:O-2:H-1:H-1:	C[4]-5:C-3:	C(OC[4])(CHHO)(H)	C(CHO)(OC)(H)2	O(C[4]C[3,4]C[4]HH)(CCH)	C(OC[4])(CHHO)(H)	C(CHO)(OC)(H)2	O(C[4]C[3,4]C[4]HH)(CCH)	110.0210	0.000	1	110.0210	0.000	1	110.0210	0.000	1	110.0210	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:3:	O-2:C-4:O-1:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CCC)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CCC)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	116.4890	0.000	1	116.4890	0.000	1	116.4890	0.000	1	112.4525	32.587	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	3:3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CHHN)(O)	C(COO)(NCH)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CHHN)(O)	C(COO)(NCH)(H)2	O(C[6a]C[6a]2)(CCO)	108.4160	0.000	1	108.4160	0.000	1	108.4160	0.000	1	112.4525	32.587	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	4:3:	O-2:C-4:O-1:	C-3:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(COO)2(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHH)(O)	C(COO)2(H)2	O(C[6]C[6]2H)(CCO)	110.3900	0.830	2	110.3900	0.689	2	110.3900	0.689	2	111.5044	6.152	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	4:3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CHHN)(O)	C(COO)(NCH)(H)2	O(C[5,6]C[5,5,6,6]C[4,5,6]C)(CCO)	C(OC[5,6])(CHHN)(O)	C(COO)(NCH)(H)2	O(C[5,6]C[5,5,6,6]C[4,5,6]C)(CCO)	108.6810	0.000	1	108.6810	0.000	1	108.6810	0.000	1	111.5044	6.152	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	4:3:	O-2:C-4:O-1:	N-3:C-3:H-1:H-1:	Ga[5]-4:C-3:	C(OGa[5])(CHHN)(O)	C(NC[6]C)(COO)(H)2	O(Ga[5]N[5,6]O[5]O)(CCO)	C(OGa[5])(CHHN)(O)	C(NC[6]C)(COO)(H)2	O(Ga[5]N[5,6]O[5]O)(CCO)	114.0305	0.837	2	114.0305	0.700	2	114.0305	0.700	2	111.5044	6.152	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	5:3:	O-2:C-4:H-1:	C-3:N-3:H-1:H-1:	C[3,3]-5:C-3:	C(OC[3,3])(CHHN)(H)	C(CHO)(NCC)(H)2	O(C[3,3]C[3,3]C[3x3]H[3]H)(CCH)	C(OC[3,3])(CHHN)(H)	C(CHO)(NCC)(H)2	O(C[3,3]C[3,3]C[3x3]H[3]H)(CCH)	107.3650	0.000	1	107.3650	0.000	1	107.3650	0.000	1	115.7733	17.037	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	5:3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	Ga[3x5]-5:C-3:	C(OGa[3x5])(CHHN)(O)	C(COO)(NCC)(H)2	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	C(OGa[3x5])(CHHN)(O)	C(COO)(NCC)(H)2	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	117.5880	0.173	2	117.5880	0.030	2	117.5880	0.030	2	115.7733	17.037	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	5:3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	Ga[5,5]-5:C-3:	C(OGa[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	C(OGa[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	117.0260	0.000	1	117.0260	0.000	1	117.0260	0.000	1	115.7733	17.037	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	5:3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	Ga[5,6]-5:C-3:	C(OGa[5,6])(CHHN)(O)	C(COO)(NCC)(H)2	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	C(OGa[5,6])(CHHN)(O)	C(COO)(NCC)(H)2	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	117.3350	0.000	1	117.3350	0.000	1	117.3350	0.000	1	115.7733	17.037	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:1:1:	5:3:	O-2:C-4:O-1:	C-3:N-3:H-1:H-1:	In[5,5]-5:C-3:	C(OIn[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(In[5,5]N[5]2O[5]2)(CCO)	C(OIn[5,5])(CHHN)(O)	C(COO)(NCC)(H)2	O(In[5,5]N[5]2O[5]2)(CCO)	117.7380	0.000	1	117.7380	0.000	1	117.7380	0.000	1	115.7733	17.037	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:3:3:1:	4:3:	O-2:C-4:O-1:	C-3:C-3:N-3:H-1:	Ga[5]-4:C-3:	C(OGa[5])(CCHN)(O)	C(CHH)(COO)(NCC)(H)	O(Ga[5]N[5]O[5]O)(CCO)	C(OGa[5])(CCHN)(O)	C(CHH)(COO)(NCC)(H)	O(Ga[5]N[5]O[5]O)(CCO)	117.0430	0.000	1	117.0430	0.000	1	117.0430	0.000	1	117.0430	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:4:3:1:	3:3:	O-2:C-4:O-1:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCCH)(O)	C(CC[6a]O)(CH3)(COO)(H)	O(C[6a]C[6a]2)(CCO)	118.4370	0.000	1	118.4370	0.000	1	118.4370	0.000	1	118.4370	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	3:4:3:1:	4:3:	O-2:C-4:O-1:	C[6a]-3:C-4:C-3:H-1:	C[5,5,6]-4:C-3:	C(OC[5,5,6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[5,5,6]C[3x5,6]C[5,6]C[5])(CCO)	C(OC[5,5,6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[5,5,6]C[3x5,6]C[5,6]C[5])(CCO)	110.4920	1.038	2	110.4920	1.078	2	110.4920	1.078	2	110.4920	1.078	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(H)	C(CCCH)(CHO)(H)2	O(C[6a]C[6a]2)(CCH)	C(OC[6a])(CCHH)(H)	C(CCCH)(CHO)(H)2	O(C[6a]C[6a]2)(CCH)	111.1340	0.000	1	111.1340	0.000	1	112.2565	19.007	4	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(H)	C(CCHH)(CHO)(H)2	O(C[6a]C[6a]2)(CCH)	C(OC[6a])(CCHH)(H)	C(CCHH)(CHO)(H)2	O(C[6a]C[6a]2)(CCH)	112.6307	5.260	3	112.6307	27.670	3	112.2565	19.007	4	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[5a]C[5a,6a]C[5a])(CCO)	C(OC[5a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[5a]C[5a,6a]C[5a])(CCO)	118.9350	0.000	1	118.9350	0.000	1	118.5485	0.299	2	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:	C(OC[5a])(CCHH)(O)	C(CC[6a]CH)(COO)(H)2	O(C[5a]C[5a]N[5a])(CCO)	C(OC[5a])(CCHH)(O)	C(CC[6a]CH)(COO)(H)2	O(C[5a]C[5a]N[5a])(CCO)	118.1620	0.000	1	118.1620	0.000	1	118.5485	0.299	2	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CC3)(COO)(H)2	O(C[6a]C[5a,6a]C[6a])(CCO)	C(OC[6a])(CCHH)(O)	C(CC3)(COO)(H)2	O(C[6a]C[5a,6a]C[6a])(CCO)	117.9330	0.000	1	117.9330	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	116.8970	0.000	1	116.8970	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6a]C[5,6a]C[6a])(CCO)	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6a]C[5,6a]C[6a])(CCO)	116.8260	0.000	1	116.8260	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6a]C[6a,6a]C[6a])(CCO)	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6a]C[6a,6a]C[6a])(CCO)	108.8840	0.000	1	108.8840	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	110.1681	1.136	9	110.1681	1.291	9	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CCHN)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CCHN)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	109.4670	0.000	1	109.4670	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CC[5]CH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CC[5]CH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	109.3030	0.000	1	109.3030	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	110.4970	0.314	2	110.4970	0.099	2	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CC[6]CH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6]CH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	108.9345	0.291	2	108.9345	0.084	2	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CC[6a]ClH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6a]ClH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	110.9890	0.000	1	110.9890	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CC[6a]HH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6a]HH)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	114.3125	5.583	2	114.3125	31.166	2	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CC[6a]HN)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CC[6a]HN)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	117.1830	0.000	1	117.1830	0.000	1	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	110.0420	0.428	3	110.0420	0.183	3	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(O)	C(CHHS)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHH)(O)	C(CHHS)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	117.0533	4.247	3	117.0533	18.034	3	111.9920	13.007	29	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:	C(ON[5])(CCHH)(O)	C(CC[6]HH)(COO)(H)2	O(N[5]C[5]2)(CCO)	C(ON[5])(CCHH)(O)	C(CC[6]HH)(COO)(H)2	O(N[5]C[5]2)(CCO)	109.0150	0.000	1	109.0150	0.000	1	109.0150	0.000	1	112.3030	14.661	36	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	B[6]-4:C-3:	C(OB[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(B[6]N[5a,6]2O)(CCO)	C(OB[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(B[6]N[5a,6]2O)(CCO)	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[4]-4:C-3:	C(OC[4])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(C[4]C[4]2C)(CCO)	C(OC[4])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(C[4]C[4]2C)(CCO)	110.0120	0.000	1	110.0120	0.000	1	110.0120	0.000	1	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[5,6]C[5,6]2H)(CCO)	C(OC[5,6])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[5,6]C[5,6]2H)(CCO)	109.3240	0.000	1	109.3240	0.000	1	109.3240	0.000	1	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[5]C[5]2H)(CCO)	C(OC[5])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[5]C[5]2H)(CCO)	110.8540	0.000	1	110.8540	0.000	1	110.9205	0.945	28	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[5]C[5,6]C[5]C)(CCO)	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[5]C[5,6]C[5]C)(CCO)	111.7180	0.000	1	111.7180	0.000	1	110.9205	0.945	28	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[5]C[5,6]C[5]H)(CCO)	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[5]C[5,6]C[5]H)(CCO)	110.8560	0.385	2	110.8560	0.148	2	110.9205	0.945	28	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[5]C[5]2H)(CCO)	C(OC[5])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[5]C[5]2H)(CCO)	110.9092	0.939	13	110.9092	0.882	13	110.9205	0.945	28	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[5]C[5,6]C[5]C)(CCO)	C(OC[5])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[5]C[5,6]C[5]C)(CCO)	111.1939	1.067	8	111.1939	1.138	8	110.9205	0.945	28	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(OC[5])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[5]C[5]2H)(CCO)	C(OC[5])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[5]C[5]2H)(CCO)	110.0403	1.271	3	110.0403	1.614	3	110.9205	0.945	28	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[6]C[5,6,6]C[6]H)(CCO)	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[6]C[5,6,6]C[6]H)(CCO)	111.1140	0.000	1	111.1140	0.000	1	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[6]C[6]2C)(CCO)	C(OC[6])(CCHH)(O)	C(CCCH)(COO)(H)2	O(C[6]C[6]2C)(CCO)	119.5460	0.000	1	119.5460	0.000	1	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[3,6]C[6,6]H)(CCO)	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[3,6]C[6,6]H)(CCO)	111.7695	0.657	2	111.7695	0.432	2	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]2C)(CCO)	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]2C)(CCO)	110.9443	1.015	3	110.9443	1.031	3	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]2Fe)(CCO)	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]2Fe)(CCO)	110.6208	0.584	4	110.6208	0.341	4	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]2H)(CCO)	111.4868	1.075	14	111.4868	1.156	14	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]O[6]H)(CCO)	C(OC[6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(C[6]C[6]O[6]H)(CCO)	112.5680	0.000	1	112.5680	0.000	1	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CC[3]HH)(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHH)(O)	C(CC[3]HH)(COO)(H)2	O(C[6]C[6]2H)(CCO)	110.6203	0.442	3	110.6203	0.195	3	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHH)(O)	C(CH3)(COO)(H)2	O(C[6]C[6]2H)(CCO)	110.4990	0.467	3	110.4990	0.218	3	111.4455	3.058	32	111.1614	2.091	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	5:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	Ga[4x6]-5:C-3:	C(OGa[4x6])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(Ga[4x6]N[5a,6,6]4)(CCO)	C(OGa[4x6])(CCHH)(O)	C(CC[5a]HH)(COO)(H)2	O(Ga[4x6]N[5a,6,6]4)(CCO)	118.0020	0.000	1	118.0020	0.000	1	118.0020	0.000	1	118.0020	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:1:1:	6:3:	O-2:C-4:O-1:	C-4:C-3:H-1:H-1:	Si[4x6]-6:C-3:	C(OSi[4x6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(Si[4x6]N[5a,6,6]4O)(CCO)	C(OSi[4x6])(CCHH)(O)	C(CCHH)(COO)(H)2	O(Si[4x6]N[5a,6,6]4O)(CCO)	114.0770	0.000	1	114.0770	0.000	1	114.0770	0.000	1	114.0770	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:3:	O-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHO)(H)	C(CN[6]HH)(CHO)(OH)(H)	O(C[6a]C[6a,6a]C[6a])(CCH)	C(OC[6a])(CCHO)(H)	C(CN[6]HH)(CHO)(OH)(H)	O(C[6a]C[6a,6a]C[6a])(CCH)	107.1710	0.000	1	107.1710	0.000	1	107.1710	0.000	1	110.0905	3.795	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:N-2:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(C[6a]C[6a]2)(CCO)	110.4820	0.000	1	110.4820	0.000	1	110.4820	0.000	1	110.0905	3.795	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHO)(O)	C(CCHO)(COO)(OH)(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHO)(O)	C(CCHO)(COO)(OH)(H)	O(C[6a]C[6a]2)(CCO)	110.4693	1.881	6	110.4693	3.537	6	110.4065	3.526	8	110.0905	3.795	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHO)(O)	C(CH3)(COO)(OC)(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHO)(O)	C(CH3)(COO)(OC)(H)	O(C[6a]C[6a]2)(CCO)	110.2180	2.628	2	110.2180	6.904	2	110.4065	3.526	8	110.0905	3.795	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:N-2:H-1:	C[6]-4:C-3:	C(OC[6])(CCHN)(O)	C(CH3)(COO)(NC)(H)	O(C[6]C[6]O[6]H)(CCO)	C(OC[6])(CCHN)(O)	C(CH3)(COO)(NC)(H)	O(C[6]C[6]O[6]H)(CCO)	108.9930	0.000	1	108.9930	0.000	1	108.9930	0.000	1	111.1105	1.186	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:	C(OC[6])(CCHO)(O)	C(CCCH)(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHO)(O)	C(CCCH)(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	110.9890	0.000	1	110.9890	0.000	1	111.2869	0.852	12	111.1105	1.186	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(C[6]C[6]2H)(CCO)	109.6300	0.000	1	109.6300	0.000	1	111.2869	0.852	12	111.1105	1.186	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHO)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	111.3114	0.905	7	111.3114	0.819	7	111.2869	0.852	12	111.1105	1.186	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:2:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:O-2:H-1:	C[6]-4:C-3:	C(OC[6])(CCHO)(O)	C(CH3)(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHO)(O)	C(CH3)(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	111.8813	0.528	3	111.8813	0.279	3	111.2869	0.852	12	111.1105	1.186	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:3:	O-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHN)(H)	C(CH3)(CHO)(NCH)(H)	O(C[6a]C[6a]2)(CCH)	C(OC[6a])(CCHN)(H)	C(CH3)(CHO)(NCH)(H)	O(C[6a]C[6a]2)(CCH)	105.5860	0.000	1	105.5860	0.000	1	105.5860	0.000	1	109.2827	5.521	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCCH)(O)	C(CCHH)(COO)2(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCCH)(O)	C(CCHH)(COO)2(H)	O(C[6a]C[6a]2)(CCO)	108.6315	0.371	2	108.6315	0.138	2	109.4553	2.105	3	109.2827	5.521	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCCH)(O)	C(CC[6a]HN)(CCH)(COO)(H)	O(C[6a]C[6a,6a]C[6a])(CCO)	C(OC[6a])(CCCH)(O)	C(CC[6a]HN)(CCH)(COO)(H)	O(C[6a]C[6a,6a]C[6a])(CCO)	111.1030	0.000	1	111.1030	0.000	1	109.4553	2.105	3	109.2827	5.521	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(C[6a]C[6a]2)(CCO)	111.5585	1.708	2	111.5585	2.916	2	111.5585	2.916	2	109.2827	5.521	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	N[5]-3:C-3:	C(ON[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(N[5]C[5]2)(CCO)	C(ON[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(N[5]C[5]2)(CCO)	107.9100	0.000	1	107.9100	0.000	1	107.9100	0.000	1	109.2827	5.521	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CCHH)(COO)2(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCCH)(O)	C(CCHH)(COO)2(H)	O(C[6]C[6]2H)(CCO)	111.9910	0.509	2	111.9910	0.259	2	111.7897	0.251	3	112.0822	2.886	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCCH)(O)	C(CC[6a]HH)(CC[6a]O)(COO)(H)	O(C[6]C[6]2H)(CCO)	111.3870	0.000	1	111.3870	0.000	1	111.7897	0.251	3	112.0822	2.886	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C[5]-4:C-3:	C(OC[5])(CCHN)(O)	C(CCHH)(COO)(NCH)(H)	O(C[5]C[5,6a]C[5]H)(CCO)	C(OC[5])(CCHN)(O)	C(CCHH)(COO)(NCH)(H)	O(C[5]C[5,6a]C[5]H)(CCO)	111.5020	0.000	1	111.5020	0.000	1	111.9917	0.841	7	112.0822	2.886	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C[5]-4:C-3:	C(OC[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(C[5]C[5,6a]C[5]H)(CCO)	C(OC[5])(CCHN)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(C[5]C[5,6a]C[5]H)(CCO)	112.0733	0.977	6	112.0733	0.954	6	111.9917	0.841	7	112.0822	2.886	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCHN)(O)	C(CCCH)(COO)(NCC)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHN)(O)	C(CCCH)(COO)(NCC)(H)	O(C[6]C[6]2H)(CCO)	112.1520	0.000	2	112.1520	0.000	2	112.1520	0.000	2	112.0822	2.886	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-3:N-3:H-1:	Ga[5]-4:C-3:	C(OGa[5])(CCHN)(O)	C(CH3)(COO)(NCC)(H)	O(Ga[5]N[5]O[5]O)(CCO)	C(OGa[5])(CCHN)(O)	C(CH3)(COO)(NCC)(H)	O(Ga[5]N[5]O[5]O)(CCO)	117.1960	0.000	1	117.1960	0.000	1	117.1960	0.000	1	112.0822	2.886	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:1:	4:3:	O-2:C-4:O-1:	C-4:N-3:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCHN)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHN)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(C[6]C[6]2H)(CCO)	110.2110	1.175	2	110.2110	1.381	2	110.2110	1.381	2	112.0822	2.886	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:3:3:2:	4:3:	O-2:C-4:O-1:	C-4:C-3:C-3:O-2:	C[6]-4:C-3:	C(OC[6])(CCCO)(O)	C(CH3)(CHS)(COO)(OH)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCCO)(O)	C(CH3)(CHS)(COO)(OH)	O(C[6]C[6]2H)(CCO)	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-3:Br-1:	C[6a]-3:C-3:	C(OC[6a])(CBrCC)(O)	C(CH3)2(COO)(Br)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CBrCC)(O)	C(CH3)2(COO)(Br)	O(C[6a]C[6a]2)(CCO)	111.2195	1.115	2	111.2195	1.243	2	111.2195	1.243	2	114.9506	18.872	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCCH)(O)	C(CC[5a]HH)(CCHH)(COO)(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCCH)(O)	C(CC[5a]HH)(CCHH)(COO)(H)	O(C[6a]C[6a]2)(CCO)	118.9617	0.245	4	118.9617	0.060	4	117.4830	10.979	5	114.9506	18.872	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCCH)(O)	C(CHHS)2(COO)(H)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CCCH)(O)	C(CHHS)2(COO)(H)	O(C[6a]C[6a]2)(CCO)	111.5680	0.000	1	111.5680	0.000	1	117.4830	10.979	5	114.9506	18.872	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:	C(ON[5])(CCCH)(O)	C(CCHH)2(COO)(H)	O(N[5]C[5]2)(CCO)	C(ON[5])(CCCH)(O)	C(CCHH)2(COO)(H)	O(N[5]C[5]2)(CCO)	109.7510	0.000	1	109.7510	0.000	1	109.7510	0.000	1	114.9506	18.872	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:B-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CBCH)(O)	C(CC[6a]HH)(BC[5]HH)(COO)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CBCH)(O)	C(CC[6a]HH)(BC[5]HH)(COO)(H)	O(C[6]C[6]2H)(CCO)	112.4225	0.062	2	112.4225	0.004	2	112.4225	0.004	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[3,6]-4:C-3:	C(OC[3,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCO)	C(OC[3,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCO)	114.5510	0.000	1	114.5510	0.000	1	112.2700	10.406	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[3,6]-4:C-3:	C(OC[3,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCO)	C(OC[3,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[3,6]C[3,6]C[3]C[6])(CCO)	109.9890	0.000	1	109.9890	0.000	1	112.2700	10.406	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[3]-4:C-3:	C(OC[3])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[3]C[3,5]C[3]H)(CCO)	C(OC[3])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[3]C[3,5]C[3]H)(CCO)	110.6235	0.069	2	110.6235	0.005	2	110.6235	0.005	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[5,5,6,6]-4:C-3:	C(OC[5,5,6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5,5,6,6]C[5,6,6]2C[5,5])(CCO)	C(OC[5,5,6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5,5,6,6]C[5,6,6]2C[5,5])(CCO)	110.8285	0.442	2	110.8285	0.195	2	110.8285	0.195	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[5,6]-4:C-3:	C(OC[5,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)	C(OC[5,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)	110.3900	0.465	2	110.3900	0.216	2	110.3900	0.216	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:	C(OC[5])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[5]C[5,6]C[5]H)(CCO)	C(OC[5])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[5]C[5,6]C[5]H)(CCO)	111.6980	0.000	1	111.6980	0.000	1	113.4222	22.134	4	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:	C(OC[5])(CCCH)(O)	C(CC[5,6,6]HH)(CH3)(COO)(H)	O(C[5]C[3,5]C[5,6]H)(CCO)	C(OC[5])(CCCH)(O)	C(CC[5,6,6]HH)(CH3)(COO)(H)	O(C[5]C[3,5]C[5,6]H)(CCO)	120.4070	0.000	1	120.4070	0.000	1	113.4222	22.134	4	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:	C(OC[5])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5]C[5]2C)(CCO)	C(OC[5])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5]C[5]2C)(CCO)	110.1570	0.000	1	110.1570	0.000	1	113.4222	22.134	4	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:	C(OC[5])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5]C[5]2H)(CCO)	C(OC[5])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[5]C[5]2H)(CCO)	111.4270	0.000	1	111.4270	0.000	1	113.4222	22.134	4	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6,6]C[6,6]C[6x6]H)(CCO)	C(OC[6,6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6,6]C[6,6]C[6x6]H)(CCO)	111.1080	0.000	1	111.1080	0.000	1	110.8260	0.159	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6,6]-4:C-3:	C(OC[6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6,6]C[6,6]C[6x6]H)(CCO)	C(OC[6,6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6,6]C[6,6]C[6x6]H)(CCO)	110.5440	0.000	1	110.5440	0.000	1	110.8260	0.159	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6]C[3,6]C[6]H)(CCO)	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6]C[3,6]C[6]H)(CCO)	111.1780	0.000	1	111.1780	0.000	1	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6]C[6]2C)(CCO)	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6]C[6]2C)(CCO)	112.0680	1.049	3	112.0680	1.101	3	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCCH)(O)	C(CCHH)(CH3)(COO)(H)	O(C[6]C[6]2H)(CCO)	111.4070	1.573	3	111.4070	2.475	3	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CC[3x6]HH)(CH3)(COO)(H)	O(C[6]C[6,6]C[6]H)(CCO)	C(OC[6])(CCCH)(O)	C(CC[3x6]HH)(CH3)(COO)(H)	O(C[6]C[6,6]C[6]H)(CCO)	121.0030	0.000	1	121.0030	0.000	1	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[5,6]C[6,6]H)(CCO)	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[5,6]C[6,6]H)(CCO)	112.0940	0.000	1	112.0940	0.000	1	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[6,6]C[6]H)(CCO)	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[6,6]C[6]H)(CCO)	110.5405	0.327	2	110.5405	0.107	2	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[6,6a]C[3,6]H)(CCO)	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[6,6a]C[3,6]H)(CCO)	110.4675	0.484	2	110.4675	0.235	2	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCCH)(O)	C(CH3)2(COO)(H)	O(C[6]C[6]2H)(CCO)	110.8770	0.113	2	110.8770	0.013	2	111.8980	7.260	15	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:1:	4:3:	O-2:C-4:O-1:	N-4:C-4:C-3:H-1:	C[5]-4:C-3:	C(OC[5])(CCHN)(O)	C(NPtCH)(CH3)(COO)(H)	O(C[5]C[5]2H)(CCO)	C(OC[5])(CCHN)(O)	C(NPtCH)(CH3)(COO)(H)	O(C[5]C[5]2H)(CCO)	109.5660	0.788	2	109.5660	0.620	2	109.5660	0.620	2	111.6973	6.616	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:2:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C[5]-4:C-3:	C(OC[5])(CCCO)(O)	C(CCHH)2(COO)(OH)	O(C[5]C[5]2H)(CCO)	C(OC[5])(CCCO)(O)	C(CCHH)2(COO)(OH)	O(C[5]C[5]2H)(CCO)	109.9725	0.627	2	109.9725	0.393	2	109.9725	0.393	2	110.8872	1.677	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:2:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C[6]-4:C-3:	C(OC[6])(CCCO)(O)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCCO)(O)	C(CC[6a]HH)(CC[6a]HO)(COO)(OH)	O(C[6]C[6]2H)(CCO)	112.2550	0.277	2	112.2550	0.077	2	111.4970	1.762	3	110.8872	1.677	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:2:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:O-2:	C[6]-4:C-3:	C(OC[6])(CCCO)(O)	C(CClCH)(CH3)(COO)(OH)	O(C[6]C[5,6]C[6]H)(CCO)	C(OC[6])(CCCO)(O)	C(CClCH)(CH3)(COO)(OH)	O(C[6]C[5,6]C[6]H)(CCO)	109.9810	0.000	1	109.9810	0.000	1	111.4970	1.762	3	110.8872	1.677	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-3:N-3:	N[5]-3:C-3:	C(ON[5])(CCCN)(O)	C(CH3)2(COO)(NHS)	O(N[5]C[5]2)(CCO)	C(ON[5])(CCCN)(O)	C(CH3)2(COO)(NHS)	O(N[5]C[5]2)(CCO)	110.8110	0.000	1	110.8110	0.000	1	110.8110	0.000	1	110.8110	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C[6,6]-4:C-3:	C(OC[6,6])(CC3)(O)	C(CCHH)2(COO)2	O(C[6,6]C[3x6]2H)(CCO)	C(OC[6,6])(CC3)(O)	C(CCHH)2(COO)2	O(C[6,6]C[3x6]2H)(CCO)	110.4560	2.831	2	110.4560	8.016	2	110.4560	8.016	2	110.5592	2.882	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CCHH)(CHHS)(CCH)(COO)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CC3)(O)	C(CCHH)(CHHS)(CCH)(COO)	O(C[6]C[6]2H)(CCO)	111.5840	0.000	1	111.5840	0.000	1	110.6280	1.738	3	110.5592	2.882	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:3:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-3:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CC3)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(C[6]C[6]2H)(CCO)	110.1500	1.451	2	110.1500	2.105	2	110.6280	1.738	3	110.5592	2.882	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6,6a]C[6])(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6,6a]C[6])(CCO)	111.5330	0.000	1	111.5330	0.000	1	111.6575	0.178	4	111.1657	0.520	12	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6]2)(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6]2)(CCO)	111.6990	0.507	3	111.6990	0.257	3	111.6575	0.178	4	111.1657	0.520	12	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(OC[6a])(CC3)(O)	C(CH3)3(COO)	O(C[6a]C[6,6,6a]C[6a])(CCO)	C(OC[6a])(CC3)(O)	C(CH3)3(COO)	O(C[6a]C[6,6,6a]C[6a])(CCO)	112.0080	0.000	1	112.0080	0.000	1	110.9197	0.534	8	111.1657	0.520	12	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	3:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(OC[6a])(CC3)(O)	C(CH3)3(COO)	O(C[6a]C[6a]2)(CCO)	C(OC[6a])(CC3)(O)	C(CH3)3(COO)	O(C[6a]C[6a]2)(CCO)	110.7643	0.630	7	110.7643	0.397	7	110.9197	0.534	8	111.1657	0.520	12	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-4:C-3:	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[3,5]C[5]H)(CCO)	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[3,5]C[5]H)(CCO)	113.1760	0.000	1	113.1760	0.000	1	111.7891	0.784	9	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-4:C-3:	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6,6]C[5]H)(CCO)	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6,6]C[5]H)(CCO)	110.9205	1.610	2	110.9205	2.592	2	111.7891	0.784	9	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-4:C-3:	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6]C[5]H)(CCO)	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6]C[5]H)(CCO)	111.7820	0.000	1	111.7820	0.000	1	111.7891	0.784	9	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-4:C-3:	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6a]C[5,5]H)(CCO)	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6a]C[5,5]H)(CCO)	112.0625	0.110	2	112.0625	0.012	2	111.7891	0.784	9	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-4:C-3:	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6a]O[5]H)(CCO)	C(OC[5])(CC3)(O)	C(CH3)3(COO)	O(C[5]C[5,6a]O[5]H)(CCO)	111.7260	0.196	3	111.7260	0.038	3	111.7891	0.784	9	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CCHH)(CH3)2(COO)	O(C[6]C[6,6]C[6]H)(CCO)	C(OC[6])(CC3)(O)	C(CCHH)(CH3)2(COO)	O(C[6]C[6,6]C[6]H)(CCO)	112.6880	0.570	5	112.6880	0.325	5	111.6617	1.138	31	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[5,6]O[6]H)(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[5,6]O[6]H)(CCO)	112.4920	0.000	1	112.4920	0.000	1	111.6617	1.138	31	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6,6]C[6]H)(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6,6]C[6]H)(CCO)	111.0440	0.000	1	111.0440	0.000	1	111.6617	1.138	31	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6,6a]C[6]H)(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6,6a]C[6]H)(CCO)	113.0195	0.364	2	113.0195	0.133	2	111.6617	1.138	31	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6]2Fe)(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6]2Fe)(CCO)	110.1997	0.632	3	110.1997	0.399	3	111.6617	1.138	31	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:1:	4:4:4:3:	4:3:	O-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6]2H)(CCO)	C(OC[6])(CC3)(O)	C(CH3)3(COO)	O(C[6]C[6]2H)(CCO)	111.4683	0.905	19	111.4683	0.820	19	111.6617	1.138	31	111.6903	1.039	40	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:O-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(NC[6a])(CF3)(OC)	C(CNO)(F)3	O(CCC)(CCN)	C(NC[6a])(CF3)(OC)	C(CNO)(F)3	O(CCC)(CCN)	109.3990	1.788	2	109.3990	3.195	2	109.3990	3.195	2	109.3990	3.195	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	N-2:C-4:O-2:	C-3:F-1:F-1:F-1:	C-4:C-3:	C(NC[5a])(CF3)(OC)	C(CNO)(F)3	O(CC3)(CCN)	C(NC[5a])(CF3)(OC)	C(CNO)(F)3	O(CC3)(CCN)	108.0700	0.000	1	108.0700	0.000	1	107.9285	0.040	2	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	N-2:C-4:O-2:	C-3:F-1:F-1:F-1:	C-4:C-3:	C(NC[6a])(CF3)(OC)	C(CNO)(F)3	O(CC[6]HH)(CCN)	C(NC[6a])(CF3)(OC)	C(CNO)(F)3	O(CC[6]HH)(CCN)	107.7870	0.000	1	107.7870	0.000	1	107.9285	0.040	2	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	N-2:C-4:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NC[5])(CH3)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	C(NC[5])(CH3)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	111.5980	0.000	1	111.5980	0.000	1	111.3000	0.178	2	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	N-2:C-4:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NC[6a])(CH3)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	C(NC[6a])(CH3)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	111.0020	0.000	1	111.0020	0.000	1	111.3000	0.178	2	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	O-2:C-4:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C[6,6]-4:C-3:	C(OC[6,6])(CCl3)(NH)	C(CNO)(Cl)3	O(C[6,6]C[3x6]2H)(CCN)	C(OC[6,6])(CCl3)(NH)	C(CNO)(Cl)3	O(C[6,6]C[3x6]2H)(CCN)	107.6410	0.000	1	107.6410	0.000	1	107.6410	0.000	1	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	O-2:C-4:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C[6]-4:C-3:	C(OC[6])(CCl3)(NH)	C(CNO)(Cl)3	O(C[6]C[6]O[6]H)(CCN)	C(OC[6])(CCl3)(NH)	C(CNO)(Cl)3	O(C[6]C[6]O[6]H)(CCN)	108.2640	0.000	1	108.2640	0.000	1	108.2640	0.000	1	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	O-2:C-4:N-2:	C-3:H-1:H-1:H-1:	Si[5,6]-4:C-3:	C(OSi[5,6])(CH3)(NN)	C(CNO)(H)3	O(Si[5,6]N[5,6]C[6]O[5])(CCN)	C(OSi[5,6])(CH3)(NN)	C(CNO)(H)3	O(Si[5,6]N[5,6]C[6]O[5])(CCN)	115.8895	0.548	2	115.8895	0.300	2	115.8895	0.300	2	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	O-2:C-4:N-2:	C-3:H-1:H-1:H-1:	Si[5]-4:C-3:	C(OSi[5])(CH3)(NN)	C(CNO)(H)3	O(Si[5]N[5]O[5]C)(CCN)	C(OSi[5])(CH3)(NN)	C(CNO)(H)3	O(Si[5]N[5]O[5]C)(CCN)	115.9580	0.000	1	115.9580	0.000	1	115.9580	0.000	1	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	4:3:	O-2:C-4:O-2:	C-3:H-1:H-1:H-1:	B[5]-4:C-3:	C(OB[5])(CH3)(OCo)	C(COO)(H)3	O(B[5]O[5]2O)(CCO)	C(OB[5])(CH3)(OCo)	C(COO)(H)3	O(B[5]O[5]2O)(CCO)	114.3530	0.040	2	114.3530	0.002	2	114.3530	0.002	2	111.8914	12.448	11	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	5:3:	O-2:C-4:S-2:	C-3:H-1:H-1:H-1:	B[3,3,5,4x6]-5:C-3:	C(OB[3,3,5,4x6])(CH3)(SNi)	C(COS)(H)3	O(B[3,3,5,4x6]B[3x3,5,5,7x6]2B[5x3,5,5,4x6]Ni)(CCS)	C(OB[3,3,5,4x6])(CH3)(SNi)	C(COS)(H)3	O(B[3,3,5,4x6]B[3x3,5,5,7x6]2B[5x3,5,5,4x6]Ni)(CCS)	116.1350	0.000	1	116.1350	0.000	1	116.1350	0.000	1	116.1350	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	6:3:	O-2:C-4:S-2:	C-3:H-1:H-1:H-1:	B[3x3,5,4x6]-6:C-3:	C(OB[3x3,5,4x6])(CH3)(SNi)	C(COS)(H)3	O(B[3x3,5,4x6]B[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]H[3]Ni)(CCS)	C(OB[3x3,5,4x6])(CH3)(SNi)	C(COS)(H)3	O(B[3x3,5,4x6]B[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]H[3]Ni)(CCS)	115.4900	0.000	1	115.4900	0.000	1	115.4900	0.000	1	115.1220	0.271	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	3:1:1:1:	6:3:	O-2:C-4:S-2:	C-3:H-1:H-1:H-1:	B[3x3,5,5,7x6]-6:C-3:	C(OB[3x3,5,5,7x6])(CH3)(SNi)	C(COS)(H)3	O(B[3x3,5,5,7x6]B[3x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3x3,5,4x6]Ni)(CCS)	C(OB[3x3,5,5,7x6])(CH3)(SNi)	C(COS)(H)3	O(B[3x3,5,5,7x6]B[3x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3x3,5,4x6]Ni)(CCS)	114.7540	0.000	1	114.7540	0.000	1	114.7540	0.000	1	115.1220	0.271	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	4:3:1:1:	3:1:	N-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(NC[6])(CCHH)(OH)	C(CH3)(CNO)(H)2	O(CCN)(H)	C(NC[6])(CCHH)(OH)	C(CH3)(CNO)(H)2	O(CCN)(H)	122.2470	0.000	1	122.2470	0.000	1	122.2470	0.000	1	122.2470	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	4:3:1:1:	4:3:	N-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(NC[6a])(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	C(NC[6a])(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	110.4360	0.249	2	110.4360	0.062	2	110.9867	0.941	3	112.0235	4.927	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	4:3:1:1:	4:3:	N-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(NN[5])(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	C(NN[5])(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	112.0880	0.000	1	112.0880	0.000	1	110.9867	0.941	3	112.0235	4.927	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	4:3:1:1:	4:3:	O-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CCHH)(OSn)	C(CSnHH)(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(OC[6])(CCHH)(OSn)	C(CSnHH)(COO)(H)2	O(C[6]C[6]2H)(CCO)	115.1340	0.000	1	115.1340	0.000	1	115.1340	0.000	1	112.0235	4.927	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:2:	4:4:3:1:	3:3:	O-2:C-4:N-2:	C-4:C-4:C-3:H-1:	N[6]-3:C-3:	C(ON[6])(CCCH)(NC)	C(CH3)2(CNO)(H)	O(N[6]S[6]2)(CCN)	C(ON[6])(CCCH)(NC)	C(CH3)2(CNO)(H)	O(N[6]S[6]2)(CCN)	119.4050	0.000	1	119.4050	0.000	1	119.4050	0.000	1	119.4050	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	3:1:1:1:	4:3:	O-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(OC[6])(CH3)(CHH)	C(CCO)(H)3	O(C[6]C[6,6]C[6]H)(CCC)	C(OC[6])(CH3)(CHH)	C(CCO)(H)3	O(C[6]C[6,6]C[6]H)(CCC)	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	3:1:1:1:	6:3:	O-2:C-4:C-3:	C-3:H-1:H-1:H-1:	In[5,6,6]-6:C-3:	C(OIn[5,6,6])(CH3)(CCH)	C(CCO)(H)3	O(In[5,6,6]N[5,6]2O[6]2Cl)(CCC)	C(OIn[5,6,6])(CH3)(CCH)	C(CCO)(H)3	O(In[5,6,6]N[5,6]2O[6]2Cl)(CCC)	117.1370	0.000	1	117.1370	0.000	1	117.1370	0.000	1	117.1370	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	3:3:1:1:	3:3:	O-2:C-4:C-3:	C-3:C-3:F-1:F-1:	C[6a]-3:C-3:	C(OC[6a])(CCFF)(CCH)	C(CCO)2(F)2	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CCFF)(CCH)	C(CCO)2(F)2	O(C[6a]C[6a]2)(CCC)	107.6475	0.314	4	107.6475	0.098	4	107.6475	0.098	4	111.3426	21.348	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	3:3:1:1:	3:3:	O-2:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CHHN)(CHH)	C(CCO)(NCC)(H)2	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CHHN)(CHH)	C(CCO)(NCC)(H)2	O(C[6a]C[6a]2)(CCC)	116.2693	0.424	3	116.2693	0.180	3	116.2693	0.180	3	111.3426	21.348	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	4:3:1:1:	3:3:	O-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHH)(CCH)	C(CCHH)(CCO)(H)2	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CCHH)(CCH)	C(CCHH)(CCO)(H)2	O(C[6a]C[6a]2)(CCC)	110.8360	0.000	1	110.8360	0.000	1	110.8360	0.000	1	110.8360	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	4:3:3:1:	3:3:	O-2:C-4:C-3:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCCH)(CInC)	C(CH3)(CCO)(COO)(H)	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CCCH)(CInC)	C(CH3)(CCO)(COO)(H)	O(C[6a]C[6a]2)(CCC)	112.9710	0.000	1	112.9710	0.000	1	112.9710	0.000	1	112.9710	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	4:4:3:1:	3:3:	O-2:C-4:C-3:	P-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(OC[6a])(CCHP)(CHH)	C(PC[6a]2O)(CH3)(CCO)(H)	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CCHP)(CHH)	C(PC[6a]2O)(CH3)(CCO)(H)	O(C[6a]C[6a]2)(CCC)	109.5190	0.000	1	109.5190	0.000	1	109.5190	0.000	1	109.5190	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	4:4:3:3:	3:3:	O-2:C-4:C-3:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:	C(OC[6a])(CC3)(CCI)	C(CH3)2(CCO)(COO)	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CC3)(CCI)	C(CH3)2(CCO)(COO)	O(C[6a]C[6a]2)(CCC)	114.2380	0.000	1	114.2380	0.000	1	114.2380	0.000	1	114.2380	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	2:4:3:	4:4:4:3:	3:3:	O-2:C-4:C-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(OC[6a])(CC3)(CCF)	C(CH3)3(CCO)	O(C[6a]C[6a]2)(CCC)	C(OC[6a])(CC3)(CCF)	C(CH3)3(CCO)	O(C[6a]C[6a]2)(CCC)	116.7080	0.000	1	116.7080	0.000	1	116.7080	0.000	1	116.7080	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:2:4:	3:1:1:1:	3:3:	C-3:O-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]C[5])(OC[6a])(CH3)	C(CCO)(H)3	O(C[6a]C[6a]2)(CCC)	C(CC[6a]C[5])(OC[6a])(CH3)	C(CCO)(H)3	O(C[6a]C[6a]2)(CCC)	111.5190	0.000	1	111.5190	0.000	1	114.0090	12.400	2	114.0090	12.400	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:2:4:	3:1:1:1:	3:3:	C-3:O-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]P[6])(OC[6a])(CH3)	C(CCO)(H)3	O(C[6a]C[6a]2)(CCC)	C(CC[6a]P[6])(OC[6a])(CH3)	C(CCO)(H)3	O(C[6a]C[6a]2)(CCC)	116.4990	0.000	1	116.4990	0.000	1	114.0090	12.400	2	114.0090	12.400	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:2:4:	4:3:1:1:	3:3:	C-3:O-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]C)(OC[6a])(CCHH)	C(CCHH)(CCO)(H)2	O(C[6a]C[6a,6a]N[6a])(CCC)	C(CC[6a]C)(OC[6a])(CCHH)	C(CCHH)(CCO)(H)2	O(C[6a]C[6a,6a]N[6a])(CCC)	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:2:4:	4:3:1:1:	4:3:	C-3:O-2:C-4:	C-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(CC[6a]H)(OC[5])(CCHH)	C(CCHH)(CCO)(H)2	O(C[5]C[5]N[5]C)(CCC)	C(CC[6a]H)(OC[5])(CCHH)	C(CCHH)(CCO)(H)2	O(C[5]C[5]N[5]C)(CCC)	108.1800	0.000	1	108.1800	0.000	1	108.1800	0.000	1	108.1800	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	2:3:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(NReH)(CH3)(ON)	C(CNO)(H)3	O(NC[6])(CCN)	C(NReH)(CH3)(ON)	C(CNO)(H)3	O(NC[6])(CCN)	108.8920	0.000	1	108.8920	0.000	1	108.8920	0.000	1	108.8920	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CC[5a]C)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	112.8727	0.693	3	112.8727	0.480	3	114.1214	1.311	23	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CC[6]C)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CC[6]C)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	114.6189	0.972	8	114.6189	0.945	8	114.1214	1.311	23	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CC[6a]C)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CC[6a]C)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	114.2505	1.081	11	114.2505	1.169	11	114.1214	1.311	23	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CIrC)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CIrC)(CH3)(OH)	C(CCO)(H)3	O(CCC)(H)	112.4670	0.000	1	112.4670	0.000	1	114.1214	1.311	23	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(OH)	C(CC[5]O)(H)3	O(CC[5]C)(H)	C(C[5]C[5,6]C[5])(CH3)(OH)	C(CC[5]O)(H)3	O(CC[5]C)(H)	112.9475	0.182	2	112.9475	0.033	2	112.6350	1.818	7	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	O(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C(CC[5]O)(H)3	O(CC[5]C)(H)	112.5100	1.628	5	112.5100	2.651	5	112.6350	1.818	7	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	O(CC[6]C)(H)	C(C[6]C[6]2)(CH3)(OH)	C(CC[6]O)(H)3	O(CC[6]C)(H)	116.5453	2.028	3	116.5453	4.115	3	116.3305	2.928	4	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C[6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(C[6]C[6]N[6])(CH3)(OH)	C(CC[6]O)(H)3	O(CC[6]C)(H)	C(C[6]C[6]N[6])(CH3)(OH)	C(CC[6]O)(H)3	O(CC[6]C)(H)	115.6860	0.000	1	115.6860	0.000	1	116.3305	2.928	4	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C[6a]-3:C-4:O-2:	C-3:F-1:F-1:F-1:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CF3)(OH)	C(CC[6a]O)(F)3	O(CC[6a]C)(H)	C(C[6a]C[6a,6a]C[6a])(CF3)(OH)	C(CC[6a]O)(F)3	O(CC[6a]C)(H)	105.6930	0.000	1	105.6930	0.000	1	105.6930	0.000	1	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C[6a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)	C(CC[6a]O)(H)3	O(CC[6a]C)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)	C(CC[6a]O)(H)3	O(CC[6a]C)(H)	112.0850	2.546	2	112.0850	6.480	2	112.6297	4.130	3	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	C[6a]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]O)(H)3	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(OH)	C(CC[6a]O)(H)3	O(CC[6a]C)(H)	113.7190	0.000	1	113.7190	0.000	1	112.6297	4.130	3	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(NC[3x6]H)(CH3)(OH)	C(CNO)(H)3	O(CCN)(H)	C(NC[3x6]H)(CH3)(OH)	C(CNO)(H)3	O(CCN)(H)	119.8910	0.000	1	119.8910	0.000	1	120.8095	0.310	6	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(NC[6]H)(CH3)(OH)	C(CNO)(H)3	O(CCN)(H)	C(NC[6]H)(CH3)(OH)	C(CNO)(H)3	O(CCN)(H)	121.3350	0.000	1	121.3350	0.000	1	120.8095	0.310	6	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:1:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(NC[6a]H)(CH3)(OH)	C(CNO)(H)3	O(CCN)(H)	C(NC[6a]H)(CH3)(OH)	C(CNO)(H)3	O(CCN)(H)	120.9077	0.361	4	120.9077	0.130	4	120.8095	0.310	6	114.7045	9.871	44	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:2:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(NB[5x3,4,9x5,6,6]H)(CH3)(ON)	C(CNO)(H)3	O(CCN)(NC)	C(NB[5x3,4,9x5,6,6]H)(CH3)(ON)	C(CNO)(H)3	O(CCN)(NC)	112.7900	0.000	1	112.7900	0.000	1	110.9100	7.069	2	110.9100	7.069	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:2:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(NPtH)(CH3)(ON)	C(CNO)(H)3	O(CCN)(NC)	C(NPtH)(CH3)(ON)	C(CNO)(H)3	O(CCN)(NC)	109.0300	0.000	1	109.0300	0.000	1	110.9100	7.069	2	110.9100	7.069	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	O(CC[5]C)(CCO)	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	O(CC[5]C)(CCO)	112.8410	0.000	1	112.8410	0.000	1	113.4500	0.742	2	112.3028	3.881	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:3:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[5]C[5,6a]2)(CH3)(OC)	C(CC[5]O)(H)3	O(CC[5]C)(CCO)	C(C[5]C[5,6a]2)(CH3)(OC)	C(CC[5]O)(H)3	O(CC[5]C)(CCO)	114.0590	0.000	1	114.0590	0.000	1	113.4500	0.742	2	112.3028	3.881	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:3:	C[6,6]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	C(CC[6,6]O)(H)3	O(CC[6,6]C)(CCO)	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	C(CC[6,6]O)(H)3	O(CC[6,6]C)(CCO)	114.0940	0.000	1	114.0940	0.000	1	114.0940	0.000	1	112.3028	3.881	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(NNiH)(CH3)(ON)	C(CNO)(H)3	O(NNiC)(CCN)	C(NNiH)(CH3)(ON)	C(CNO)(H)3	O(NNiC)(CCN)	110.2600	0.772	2	110.2600	0.596	2	110.2600	0.596	2	112.3028	3.881	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:4:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	O(CC[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(OC)	C(CC[5]O)(H)3	O(CC[5]C)(CH3)	118.4810	1.045	2	118.4810	1.092	2	118.4810	1.092	2	115.2835	14.060	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:4:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:P-4:	C(C[5]C[5]2)(CH3)(OP)	C(CC[5]O)(H)3	O(CC[5]C)(PCOO)	C(C[5]C[5]2)(CH3)(OP)	C(CC[5]O)(H)3	O(CC[5]C)(PCOO)	111.7760	0.000	1	111.7760	0.000	1	111.7760	0.000	1	115.2835	14.060	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	3:4:	C[5]-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:S-4:	C(C[5]C[5]2)(CH3)(OS)	C(CC[5]O)(H)3	O(CC[5]C)(SCOO)	C(C[5]C[5]2)(CH3)(OS)	C(CC[5]O)(H)3	O(CC[5]C)(SCOO)	112.3960	0.000	1	112.3960	0.000	1	112.3960	0.000	1	115.2835	14.060	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:O-2:	C-3:F-1:F-1:F-1:	S-4:C-3:	C(CC[6a]H)(CF3)(OS)	C(CCO)(F)3	O(SCOO)(CCC)	C(CC[6a]H)(CF3)(OS)	C(CCO)(F)3	O(SCOO)(CCC)	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	115.5570	19.295	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NPtH)(CH3)(OC)	C(CNO)(H)3	O(CH3)(CCN)	C(NPtH)(CH3)(OC)	C(CNO)(H)3	O(CH3)(CCN)	121.2755	0.233	2	121.2755	0.054	2	120.8218	0.505	5	115.5570	19.295	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NReH)(CH3)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	C(NReH)(CH3)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	120.1180	0.559	2	120.1180	0.312	2	120.8218	0.505	5	115.5570	19.295	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NRuH)(CH3)(OC)	C(CNO)(H)3	O(CH3)(CCN)	C(NRuH)(CH3)(OC)	C(CNO)(H)3	O(CH3)(CCN)	121.3220	0.000	1	121.3220	0.000	1	120.8218	0.505	5	115.5570	19.295	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(NC[6a]Ni)(CH3)(OP)	C(CNO)(H)3	O(PNiCC)(CCN)	C(NC[6a]Ni)(CH3)(OP)	C(CNO)(H)3	O(PNiCC)(CCN)	112.8025	0.244	4	112.8025	0.059	4	112.3411	0.666	7	115.5570	19.295	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:O-2:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(NC[6a]Pd)(CH3)(OP)	C(CNO)(H)3	O(PPdCC)(CCN)	C(NC[6a]Pd)(CH3)(OP)	C(CNO)(H)3	O(PPdCC)(CCN)	111.7260	0.957	3	111.7260	0.916	3	112.3411	0.666	7	115.5570	19.295	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:3:1:1:	4:3:	N-3:C-4:O-2:	C-3:N-3:H-1:H-1:	In-4:C-3:	C(NC[6a]H)(CHHN)(OIn)	C(CNO)(NCC)(H)2	O(InO3)(CCN)	C(NC[6a]H)(CHHN)(OIn)	C(CNO)(NCC)(H)2	O(InO3)(CCN)	120.3330	0.000	1	120.3330	0.000	1	120.3330	0.000	1	120.3330	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:1:1:	3:1:	C[5]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C-3:H-1:	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)(H)	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)(H)	110.7950	1.735	2	110.7950	3.011	2	112.2775	3.937	4	113.9399	7.240	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:1:1:	3:1:	C[5]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C-3:H-1:	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)(H)	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)(H)	113.8210	0.000	1	113.8210	0.000	1	112.2775	3.937	4	113.9399	7.240	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:1:1:	3:1:	C[5]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C-3:H-1:	C(C[5]C[5]2)(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)(H)	C(C[5]C[5]2)(CCHH)(OH)	C(CC[5]O)(CCHH)(H)2	O(CC[5]C)(H)	113.6990	0.000	1	113.6990	0.000	1	112.2775	3.937	4	113.9399	7.240	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:1:1:	3:1:	C[6]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6])(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)(H)	C(C[6]C[5,6]C[6])(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)(H)	118.1000	0.000	1	118.1000	0.000	1	116.7890	3.437	2	113.9399	7.240	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:1:1:	3:1:	C[6]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C-3:H-1:	C(C[6]C[6]2)(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)(H)	C(C[6]C[6]2)(CCHH)(OH)	C(CC[6]O)(CCHH)(H)2	O(CC[6]C)(H)	115.4780	0.000	1	115.4780	0.000	1	116.7890	3.437	2	113.9399	7.240	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:1:1:	3:1:	C[6a]-3:C-4:O-2:	C-3:C-4:H-1:H-1:	C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(OH)	C(CC[6a]O)(CH3)(H)2	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCHH)(OH)	C(CC[6a]O)(CH3)(H)2	O(CC[6a]C)(H)	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	113.9399	7.240	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:4:1:	3:1:	C[5]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C-3:H-1:	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C(CC[5]O)(CCHH)(CH3)(H)	O(CC[5]C)(H)	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C(CC[5]O)(CCHH)(CH3)(H)	O(CC[5]C)(H)	112.6650	0.035	2	112.6650	0.001	2	112.7378	0.087	4	112.8802	0.103	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:4:1:	3:1:	C[5]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C-3:H-1:	C(C[5]C[5]2)(CCCH)(OH)	C(CC[5]O)(CH3)2(H)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCCH)(OH)	C(CC[5]O)(CH3)2(H)	O(CC[5]C)(H)	112.8105	0.487	2	112.8105	0.237	2	112.7378	0.087	4	112.8802	0.103	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:4:1:	3:1:	C[6]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C-3:H-1:	C(C[6]C[6]2)(CCCH)(OH)	C(CC[6]O)(CH3)2(H)	O(CC[6]C)(H)	C(C[6]C[6]2)(CCCH)(OH)	C(CC[6]O)(CH3)2(H)	O(CC[6]C)(H)	113.2490	0.000	1	113.2490	0.000	1	113.2490	0.000	1	112.8802	0.103	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:4:1:	3:1:	C[6a]-3:C-4:O-2:	C-3:C-4:C-4:H-1:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	C(CC[6a]O)(CH3)2(H)	O(CC[6a]C)(H)	113.0810	0.000	1	113.0810	0.000	1	113.0810	0.000	1	112.8802	0.103	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	3:4:4:4:	3:3:	C[5]-3:C-4:O-2:	C-3:C-4:C-4:C-4:	C-3:C-3:	C(C[5]C[5,6a]2)(CC3)(OC)	C(CC[5]O)(CH3)3	O(CC[5]C)(CCO)	C(C[5]C[5,6a]2)(CC3)(OC)	C(CC[5]O)(CH3)3	O(CC[5]C)(CCO)	112.8460	0.000	1	112.8460	0.000	1	112.8460	0.000	1	112.8460	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:1:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6a]C)(CCHH)(OH)	C(CCCH)(CCO)(H)2	O(CCC)(H)	C(CC[6a]C)(CCHH)(OH)	C(CCCH)(CCO)(H)2	O(CCC)(H)	116.0740	0.000	1	116.0740	0.000	1	113.7125	3.866	4	115.2594	14.704	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:1:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6a]C)(CCHH)(OH)	C(CC[5]CC)(CCO)(H)2	O(CCC)(H)	C(CC[6a]C)(CCHH)(OH)	C(CC[5]CC)(CCO)(H)2	O(CCC)(H)	113.7295	0.532	2	113.7295	0.284	2	113.7125	3.866	4	115.2594	14.704	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:1:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6a]C)(CCHH)(OH)	C(CC[5a]CC)(CCO)(H)2	O(CCC)(H)	C(CC[6a]C)(CCHH)(OH)	C(CC[5a]CC)(CCO)(H)2	O(CCC)(H)	111.3170	0.000	1	111.3170	0.000	1	113.7125	3.866	4	115.2594	14.704	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:1:	C[5]-3:C-4:O-2:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	C(C[6]C[6]2Cl)(CC[5]O)(H)2	O(CC[5]C)(H)	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	C(C[6]C[6]2Cl)(CC[5]O)(H)2	O(CC[5]C)(H)	112.5610	0.242	2	112.5610	0.058	2	112.5610	0.058	2	115.2594	14.704	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:1:	N-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(NC[6]H)(CCHH)(OH)	C(CCHH)(CNO)(H)2	O(CCN)(H)	C(NC[6]H)(CCHH)(OH)	C(CCHH)(CNO)(H)2	O(CCN)(H)	121.0515	0.193	2	121.0515	0.037	2	121.0515	0.037	2	115.2594	14.704	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:2:	N-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	C(CCHH)(CNO)(H)2	O(CCN)(NC)	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	C(CCHH)(CNO)(H)2	O(CCN)(NC)	112.1375	0.042	2	112.1375	0.002	2	112.3800	0.211	4	112.3800	0.211	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:2:	N-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NC)	C(NB[5x3,4,9x5,6,6]H)(CCHH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NC)	112.6225	0.630	2	112.6225	0.397	2	112.3800	0.211	4	112.3800	0.211	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]H)(CCHH)(OC)	C(CCHH)(CCO)(H)2	O(CCC)(CCN)	C(CC[6a]H)(CCHH)(OC)	C(CCHH)(CCO)(H)2	O(CCC)(CCN)	109.8090	0.000	1	109.8090	0.000	1	109.8090	0.000	1	109.8090	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	3:4:	C[5]-3:C-4:O-2:	C[6]-4:C-3:H-1:H-1:	C-3:Si-4:	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	C(C[6]C[6]2O)(CC[5]O)(H)2	O(CC[5]C)(SiC3)	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	C(C[6]C[6]2O)(CC[5]O)(H)2	O(CC[5]C)(SiC3)	111.6670	0.785	2	111.6670	0.616	2	111.6670	0.616	2	111.6670	0.616	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	4:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	Si-4:C-3:	C(CC[5]C)(CCHH)(OSi)	C(CCHH)(CCO)(H)2	O(SiC3)(CCC)	C(CC[5]C)(CCHH)(OSi)	C(CCHH)(CCO)(H)2	O(SiC3)(CCC)	114.3363	0.892	4	114.3363	0.796	4	114.6984	1.252	5	116.2263	12.015	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	4:3:	C-3:C-4:O-2:	C-4:C-3:H-1:H-1:	Si-4:C-3:	C(CC[6a]C)(CCHH)(OSi)	C(CC[6a]CH)(CCO)(H)2	O(SiC[6a]2C)(CCC)	C(CC[6a]C)(CCHH)(OSi)	C(CC[6a]CH)(CCO)(H)2	O(SiC[6a]2C)(CCC)	116.1470	0.000	1	116.1470	0.000	1	114.6984	1.252	5	116.2263	12.015	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	4:3:	C[6]-3:C-4:O-2:	C-4:C-3:H-1:H-1:	Si-4:C-3:	C(C[6]C[6]2)(CCHH)(OSi)	C(CC[6a]CH)(CC[6]O)(H)2	O(SiC[6a]2C)(CC[6]C)	C(C[6]C[6]2)(CCHH)(OSi)	C(CC[6a]CH)(CC[6]O)(H)2	O(SiC[6a]2C)(CC[6]C)	115.4350	0.000	1	115.4350	0.000	1	115.4350	0.000	1	116.2263	12.015	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	4:3:	N-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCCH)(CCN)	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCCH)(CCN)	122.6045	0.292	2	122.6045	0.085	2	118.3340	24.353	4	116.2263	12.015	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:3:1:1:	4:3:	N-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	114.0635	0.161	2	114.0635	0.026	2	118.3340	24.353	4	116.2263	12.015	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:4:3:1:	3:2:	N-3:C-4:O-2:	C-4:C-4:C-3:H-1:	C-3:N-2:	C(NB[5x3,4,9x5,6,6]H)(CCCH)(ON)	C(CH3)2(CNO)(H)	O(CCN)(NC)	C(NB[5x3,4,9x5,6,6]H)(CCCH)(ON)	C(CH3)2(CNO)(H)	O(CCN)(NC)	113.5610	0.000	1	113.5610	0.000	1	113.5610	0.000	1	113.5610	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:4:4:3:	3:3:	C-3:C-4:O-2:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC[6a]Rh)(CC3)(OC)	C(CH3)3(CCO)	O(CC[6a]O)(CCC)	C(CC[6a]Rh)(CC3)(OC)	C(CH3)3(CCO)	O(CC[6a]O)(CCC)	106.0420	0.000	1	106.0420	0.000	1	106.0420	0.000	1	106.0420	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:4:4:3:	4:3:	N-3:C-4:O-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(NPtH)(CC3)(OC)	C(CH3)3(CNO)	O(CH3)(CCN)	C(NPtH)(CC3)(OC)	C(CH3)3(CNO)	O(CH3)(CCN)	110.1880	0.000	1	110.1880	0.000	1	110.1880	0.000	1	109.1893	0.752	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:4:4:3:	4:3:	N-3:C-4:O-2:	C-4:C-4:C-4:C-3:	P-4:C-3:	C(NC[6a]Ni)(CC3)(OP)	C(CH3)3(CNO)	O(PNiCC)(CCN)	C(NC[6a]Ni)(CC3)(OP)	C(CH3)3(CNO)	O(PNiCC)(CCN)	108.6230	0.000	1	108.6230	0.000	1	108.6900	0.009	2	109.1893	0.752	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	3:4:2:	4:4:4:3:	4:3:	N-3:C-4:O-2:	C-4:C-4:C-4:C-3:	P-4:C-3:	C(NC[6a]Pd)(CC3)(OP)	C(CH3)3(CNO)	O(PPdCC)(CCN)	C(NC[6a]Pd)(CC3)(OP)	C(CH3)3(CNO)	O(PPdCC)(CCN)	108.7570	0.000	1	108.7570	0.000	1	108.6900	0.009	2	109.1893	0.752	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:2:3:1:	3:2:	C-4:O-2:O-1:	O-2:O-2:C-3:H-1:	C-3:N-2:	C(CHOO)(ON)(O)	C(OC[6a])2(COO)(H)	O(CCO)(NC)	C(CHOO)(ON)(O)	C(OC[6a])2(COO)(H)	O(CCO)(NC)	107.4290	0.000	1	107.4290	0.000	1	107.4290	0.000	1	107.4290	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:1:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-3:H-1:	C(CHHO)(OH)(O)	C(OC[6a])(COO)(H)2	O(CCO)(H)	C(CHHO)(OH)(O)	C(OC[6a])(COO)(H)2	O(CCO)(H)	111.5861	1.975	79	111.5861	3.902	79	111.5861	3.902	79	111.8402	4.381	105	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:1:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(SC[5])(COO)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(SC[5])(COO)(H)2	O(CCO)(H)	110.6905	1.361	2	110.6905	1.853	2	112.6125	5.226	26	111.8402	4.381	105	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:1:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(SC[5a])(COO)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(SC[5a])(COO)(H)2	O(CCO)(H)	111.4379	1.426	8	111.4379	2.032	8	112.6125	5.226	26	111.8402	4.381	105	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:1:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(SC[6])(COO)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(SC[6])(COO)(H)2	O(CCO)(H)	112.2967	0.614	3	112.2967	0.377	3	112.6125	5.226	26	111.8402	4.381	105	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	3:1:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(SC[6a])(COO)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(SC[6a])(COO)(H)2	O(CCO)(H)	113.7038	2.576	13	113.7038	6.635	13	112.6125	5.226	26	111.8402	4.381	105	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OB[6a])(COO)(H)2	O(CH3)(CCO)	C(CHHO)(OC)(O)	C(OB[6a])(COO)(H)2	O(CH3)(CCO)	110.7500	0.000	1	110.7500	0.000	1	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[5a])(COO)(H)2	O(CCHH)(CCO)	C(CHHO)(OC)(O)	C(OC[5a])(COO)(H)2	O(CCHH)(CCO)	109.2810	0.267	2	109.2810	0.071	2	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[5a])(COO)(H)2	O(CH3)(CCO)	C(CHHO)(OC)(O)	C(OC[5a])(COO)(H)2	O(CH3)(CCO)	113.5310	0.000	1	113.5310	0.000	1	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC3)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC3)(CCO)	109.6344	2.145	24	109.6344	4.603	24	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCCH)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCCH)(CCO)	109.4129	0.706	7	109.4129	0.499	7	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCHH)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCHH)(CCO)	110.0170	1.573	44	110.0170	2.475	44	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCHP)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CCHP)(CCO)	108.8290	0.231	2	108.8290	0.053	2	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[3x6]HH)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[3x6]HH)(CCO)	108.5470	0.000	1	108.5470	0.000	1	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[5a]HP)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[5a]HP)(CCO)	109.8630	0.000	1	109.8630	0.000	1	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[6a]HH)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[6a]HH)(CCO)	110.7455	2.765	2	110.7455	7.648	2	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[6a]P[6]H)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CC[6a]P[6]H)(CCO)	108.3900	0.000	1	108.3900	0.000	1	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CH3)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CH3)(CCO)	110.5233	2.061	64	110.5233	4.249	64	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CN[5a]HH)(CCO)	C(CHHO)(OC)(O)	C(OC[6a])(COO)(H)2	O(CN[5a]HH)(CCO)	109.2530	0.000	1	109.2530	0.000	1	110.1285	3.564	151	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	O(CCHH)(CCO)	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	O(CCHH)(CCO)	111.4397	2.358	7	111.4397	5.559	7	110.6591	4.316	21	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	O(CCHH)(CCO)	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	O(CCHH)(CCO)	109.5862	0.962	5	109.5862	0.926	5	110.6591	4.316	21	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	O(CH3)(CCO)	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	O(CH3)(CCO)	112.3763	2.625	3	112.3763	6.891	3	110.6591	4.316	21	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	O(CCHH)(CCO)	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	O(CCHH)(CCO)	109.1372	0.714	4	109.1372	0.509	4	110.6591	4.316	21	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:1:1:	4:3:	C-4:O-2:O-1:	S-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	O(CH3)(CCO)	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	O(CH3)(CCO)	111.0775	2.338	2	111.0775	5.468	2	110.6591	4.316	21	110.1933	3.661	172	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:3:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:C-3:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(OC[6a])(CCH)(COO)(H)	O(CC3)(CCO)	C(CCHO)(OC)(O)	C(OC[6a])(CCH)(COO)(H)	O(CC3)(CCO)	110.2150	0.000	1	110.2150	0.000	1	112.0335	6.614	2	112.0335	6.614	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:3:3:1:	4:3:	C-4:O-2:O-1:	O-2:C-3:C-3:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(OC[6a])(CCH)(COO)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(OC[6a])(CCH)(COO)(H)	O(CH3)(CCO)	113.8520	0.000	1	113.8520	0.000	1	112.0335	6.614	2	112.0335	6.614	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:1:	C-4:O-2:O-1:	N-2:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NC[6a])(CH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NC[6a])(CH3)(COO)(H)	O(CCO)(H)	112.0033	1.043	3	112.0033	1.087	3	112.0033	1.087	3	113.3826	3.560	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:1:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(OC[6a])(CCHH)(COO)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(OC[6a])(CCHH)(COO)(H)	O(CCO)(H)	110.2960	0.000	1	110.2960	0.000	1	113.4562	3.638	29	113.3826	3.560	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:1:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCO)(H)	113.5690	1.841	28	113.5690	3.389	28	113.4562	3.638	29	113.3826	3.560	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	3:1:	C-4:O-2:O-1:	S-2:C-4:C-3:H-1:	C-3:H-1:	C(CCHS)(OH)(O)	C(SC[5])(CCHH)(COO)(H)	O(CCO)(H)	C(CCHS)(OH)(O)	C(SC[5])(CCHH)(COO)(H)	O(CCO)(H)	115.3870	0.000	1	115.3870	0.000	1	115.3870	0.000	1	113.3826	3.560	33	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	4:3:	C-4:O-2:O-1:	N-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[5,6])(CCCH)(COO)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(NC[5,6])(CCCH)(COO)(H)	O(CC3)(CCO)	109.5070	0.000	1	109.5070	0.000	1	109.9560	0.232	3	110.4031	0.502	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	4:3:	C-4:O-2:O-1:	N-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[5])(CF3)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(NC[5])(CF3)(COO)(H)	O(CCHH)(CCO)	110.1805	0.402	2	110.1805	0.162	2	109.9560	0.232	3	110.4031	0.502	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	4:3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(OC[6])(CH3)(COO)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(OC[6])(CH3)(COO)(H)	O(CH3)(CCO)	110.3050	0.000	1	110.3050	0.000	1	110.5556	0.594	9	110.4031	0.502	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	4:3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(OC[6a])(CH3)(COO)(H)	O(CCHH)(CCO)	110.7483	0.681	6	110.7483	0.463	6	110.5556	0.594	9	110.4031	0.502	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	4:3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(OC[6a])(CH3)(COO)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(OC[6a])(CH3)(COO)(H)	O(CH3)(CCO)	111.0350	0.000	1	111.0350	0.000	1	110.5556	0.594	9	110.4031	0.502	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	4:3:	C-4:O-2:O-1:	O-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(ON[5])(CH3)(COO)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(ON[5])(CH3)(COO)(H)	O(CH3)(CCO)	109.1700	0.000	1	109.1700	0.000	1	110.5556	0.594	9	110.4031	0.502	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:3:1:	4:3:	C-4:O-2:O-1:	S-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(SC[6a])(CCHS)(COO)(H)	O(CCHH)(CCO)	C(CCHS)(OC)(O)	C(SC[6a])(CCHS)(COO)(H)	O(CCHH)(CCO)	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	110.4031	0.502	13	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	3:1:	C-4:O-2:O-1:	O-2:C-4:C-4:C-3:	C-3:H-1:	C(CCCO)(OH)(O)	C(OC[6a])(CH3)2(COO)	O(CCO)(H)	C(CCCO)(OH)(O)	C(OC[6a])(CH3)2(COO)	O(CCO)(H)	113.1163	2.128	8	113.1163	4.530	8	113.1163	4.530	8	113.3501	4.456	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	3:1:	C-4:O-2:O-1:	S-2:C-4:C-4:C-3:	C-3:H-1:	C(CCCS)(OH)(O)	C(SC[6a])(CH3)2(COO)	O(CCO)(H)	C(CCCS)(OH)(O)	C(SC[6a])(CH3)2(COO)	O(CCO)(H)	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	113.3501	4.456	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	4:3:	C-4:O-2:O-1:	O-2:C-4:C-4:C-3:	C-4:C-3:	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CCCH)(CCO)	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CCCH)(CCO)	112.2040	0.145	3	112.2040	0.021	3	111.7620	0.458	5	111.7289	0.356	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	4:3:	C-4:O-2:O-1:	O-2:C-4:C-4:C-3:	C-4:C-3:	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CCHH)(CCO)	110.6960	0.000	1	110.6960	0.000	1	111.7620	0.458	5	111.7289	0.356	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	4:3:	C-4:O-2:O-1:	O-2:C-4:C-4:C-3:	C-4:C-3:	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CC[6a]HH)(CCO)	C(CCCO)(OC)(O)	C(OC[6a])(CH3)2(COO)	O(CC[6a]HH)(CCO)	111.5020	0.000	1	111.5020	0.000	1	111.7620	0.458	5	111.7289	0.356	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	4:3:	C-4:O-2:O-1:	S-2:C-4:C-4:C-3:	C-4:C-3:	C(CCCS)(OC)(O)	C(SC[6a])(CHHN)(CH3)(COO)	O(CH3)(CCO)	C(CCCS)(OC)(O)	C(SC[6a])(CHHN)(CH3)(COO)	O(CH3)(CCO)	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	111.7289	0.356	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	2:4:4:3:	4:3:	C-4:O-2:O-1:	Se-2:C-4:C-4:C-3:	C-4:C-3:	C(CSeCC)(OC)(O)	C(SeC[6a])(CCHO)(CH3)(COO)	O(CH3)(CCO)	C(CSeCC)(OC)(O)	C(SeC[6a])(CCHO)(CH3)(COO)	O(CH3)(CCO)	111.2700	0.000	1	111.2700	0.000	1	111.2700	0.000	1	111.7289	0.356	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	2:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	I-2:C-3:	C(CH3)(OI)(O)	C(COO)(H)3	O(IC[6a])(CCO)	C(CH3)(OI)(O)	C(COO)(H)3	O(IC[6a])(CCO)	113.2490	0.000	1	113.2490	0.000	1	113.7870	0.226	3	112.7445	4.498	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	2:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	I-2:C-3:	C(CH3)(OI)(O)	C(COO)(H)3	O(IN[5])(CCO)	C(CH3)(OI)(O)	C(COO)(H)3	O(IN[5])(CCO)	114.0560	0.130	2	114.0560	0.017	2	113.7870	0.226	3	112.7445	4.498	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	2:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CH3)(ON)(O)	C(COO)(H)3	O(NC[6])(CCO)	C(CH3)(ON)(O)	C(COO)(H)3	O(NC[6])(CCO)	109.6170	0.000	1	109.6170	0.000	1	109.6170	0.000	1	112.7445	4.498	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(OH)(H)	C(CHO)(H)3	O(CCH)(H)	C(CH3)(OH)(H)	C(CHO)(H)3	O(CCH)(H)	110.8675	2.181	6	110.8675	4.758	6	110.8675	4.758	6	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:Br-1:Br-1:Br-1:	C-3:H-1:	C(CBr3)(OH)(O)	C(COO)(Br)3	O(CCO)(H)	C(CBr3)(OH)(O)	C(COO)(Br)3	O(CCO)(H)	112.7820	0.000	1	112.7820	0.000	1	112.7820	0.000	1	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:Br-1:Br-1:H-1:	C-3:H-1:	C(CBr2H)(OH)(O)	C(COO)(Br)2(H)	O(CCO)(H)	C(CBr2H)(OH)(O)	C(COO)(Br)2(H)	O(CCO)(H)	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:H-1:	C(CCl3)(OH)(O)	C(COO)(Cl)3	O(CCO)(H)	C(CCl3)(OH)(O)	C(COO)(Cl)3	O(CCO)(H)	112.0574	0.784	7	112.0574	0.615	7	112.0574	0.615	7	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:H-1:	C-3:H-1:	C(CCl2H)(OH)(O)	C(COO)(Cl)2(H)	O(CCO)(H)	C(CCl2H)(OH)(O)	C(COO)(Cl)2(H)	O(CCO)(H)	112.2307	1.773	6	112.2307	3.143	6	112.2307	3.143	6	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-3:H-1:	C(CClHH)(OH)(O)	C(COO)(Cl)(H)2	O(CCO)(H)	C(CClHH)(OH)(O)	C(COO)(Cl)(H)2	O(CCO)(H)	116.6800	0.958	3	116.6800	0.917	3	116.6800	0.917	3	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:H-1:	C(CF3)(OH)(O)	C(COO)(F)3	O(CCO)(H)	C(CF3)(OH)(O)	C(COO)(F)3	O(CCO)(H)	111.2420	1.396	20	111.2420	1.950	20	111.2420	1.950	20	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:In-1:	C(CF3)(OIn)(O)	C(COO)(F)3	O(CCO)(In)	C(CF3)(OIn)(O)	C(COO)(F)3	O(CCO)(In)	111.5430	0.000	1	111.5430	0.000	1	111.5430	0.000	1	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:1:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(OH)(O)	C(COO)(H)3	O(CCO)(H)	C(CH3)(OH)(O)	C(COO)(H)3	O(CCO)(H)	114.5065	2.267	130	114.5065	5.140	130	114.5065	5.140	130	113.8271	6.113	175	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:2:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CH3)(ON)(O)	C(COO)(H)3	O(CCO)(NC)	C(CH3)(ON)(O)	C(COO)(H)3	O(CCO)(NC)	111.9093	4.563	4	111.9093	20.823	4	111.9093	20.823	4	112.9308	20.835	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:2:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(OO)(O)	C(COO)(H)3	O(CCO)(OC)	C(CH3)(OO)(O)	C(COO)(H)3	O(CCO)(OC)	117.0170	0.000	1	117.0170	0.000	1	117.0170	0.000	1	112.9308	20.835	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCH)(CCO)	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCH)(CCO)	103.9342	14.907	2	103.9342	222.217	2	111.6997	45.177	15	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCH)2	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCH)2	113.3898	4.561	8	113.3898	20.798	8	111.6997	45.177	15	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CC[3,5]O)(CCH)	C(CH3)(OC)(H)	C(CHO)(H)3	O(CC[3,5]O)(CCH)	106.7020	0.000	1	106.7020	0.000	1	111.6997	45.177	15	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CC[5]O)(CCH)	C(CH3)(OC)(H)	C(CHO)(H)3	O(CC[5]O)(CCH)	106.5820	0.000	1	106.5820	0.000	1	111.6997	45.177	15	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CC[6a]O)(CCH)	C(CH3)(OC)(H)	C(CHO)(H)3	O(CC[6a]O)(CCH)	111.9990	0.000	1	111.9990	0.000	1	111.6997	45.177	15	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CN[5]O)(CCH)	C(CH3)(OC)(H)	C(CHO)(H)3	O(CN[5]O)(CCH)	117.6130	0.143	2	117.6130	0.020	2	111.6997	45.177	15	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	I-3:C-3:	C(CClHH)(OI)(O)	C(COO)(Cl)(H)2	O(IC[6a]O)(CCO)	C(CClHH)(OI)(O)	C(COO)(Cl)(H)2	O(IC[6a]O)(CCO)	112.0885	3.643	4	112.0885	13.269	4	112.0885	13.269	4	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-3:P-3:	C(CF3)(OP)(O)	C(COO)(F)3	O(CCO)(PNO)	C(CF3)(OP)(O)	C(COO)(F)3	O(CCO)(PNO)	110.0405	1.135	2	110.0405	1.288	2	110.0405	1.288	2	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	I-3:C-3:	C(CF3)(OI)(O)	C(COO)(F)3	O(IC[6a]O)(CCO)	C(CF3)(OI)(O)	C(COO)(F)3	O(IC[6a]O)(CCO)	109.7513	1.360	6	109.7513	1.850	6	109.7513	1.850	6	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	Br-3:C-3:	C(CH3)(OBr)(O)	C(COO)(H)3	O(BrC[6a]O)(CCO)	C(CH3)(OBr)(O)	C(COO)(H)3	O(BrC[6a]O)(CCO)	113.0605	1.511	2	113.0605	2.283	2	113.0605	2.283	2	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CCC)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CCC)(CCO)	111.0357	1.019	9	111.0357	1.037	9	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CCO)2	C(CH3)(OC)(O)	C(COO)(H)3	O(CCO)2	111.2990	0.000	1	111.2990	0.000	1	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]C)(CCO)	110.7474	1.419	5	110.7474	2.012	5	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]C[6])(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]C[6])(CCO)	111.2780	0.000	1	111.2780	0.000	1	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]C[6a])(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]C[6a])(CCO)	111.5110	0.272	2	111.5110	0.074	2	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]C)(CCO)	111.5640	0.784	3	111.5640	0.614	3	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]C)(CCO)	111.0350	0.000	1	111.0350	0.000	1	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6,6]C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6,6]C)(CCO)	110.8010	0.000	1	110.8010	0.000	1	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]C)(CCO)	110.3067	0.421	3	110.3067	0.177	3	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C)(CCO)	110.8989	0.623	16	110.8989	0.388	16	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[4])(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[4])(CCO)	110.1040	0.000	1	110.1040	0.000	1	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]O)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]O)(CCO)	109.5920	0.000	1	109.5920	0.000	1	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CClC)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CClC)(CCO)	110.1315	0.784	2	110.1315	0.615	2	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CN[5]C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CN[5]C)(CCO)	109.9160	0.000	1	109.9160	0.000	1	110.8588	0.708	47	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(ON)(O)	C(COO)(H)3	O(CCO)(NCC)	C(CH3)(ON)(O)	C(COO)(H)3	O(CCO)(NCC)	109.7920	0.000	1	109.7920	0.000	1	109.7920	0.000	1	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	I-3:C-3:	C(CH3)(OI)(O)	C(COO)(H)3	O(IC[6a]O)(CCO)	C(CH3)(OI)(O)	C(COO)(H)3	O(IC[6a]O)(CCO)	114.5461	0.957	11	114.5461	0.915	11	114.5461	0.915	11	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(ON)(O)	C(COO)(H)3	O(NC[6a]C)(CCO)	C(CH3)(ON)(O)	C(COO)(H)3	O(NC[6a]C)(CCO)	107.9970	0.000	1	107.9970	0.000	1	109.6497	2.655	3	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(ON)(O)	C(COO)(H)3	O(NC[6a]H)(CCO)	C(CH3)(ON)(O)	C(COO)(H)3	O(NC[6a]H)(CCO)	110.4760	1.102	2	110.4760	1.214	2	109.6497	2.655	3	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	P-3:C-3:	C(CH3)(OP)(O)	C(COO)(H)3	O(PC[3x3,4,3x5,14x6]O)(CCO)	C(CH3)(OP)(O)	C(COO)(H)3	O(PC[3x3,4,3x5,14x6]O)(CCO)	111.3955	0.186	2	111.3955	0.035	2	111.3955	0.035	2	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	3:3:	C-4:O-2:O-1:	C-3:H-1:H-1:I-1:	I-3:C-3:	C(CHHI)(OI)(O)	C(COO)(H)2(I)	O(IC[6a]O)(CCO)	C(CHHI)(OI)(O)	C(COO)(H)2(I)	O(IC[6a]O)(CCO)	113.6305	0.571	4	113.6305	0.326	4	113.6305	0.326	4	111.4947	9.535	97	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:H-1:	C-3:F-1:F-1:F-1:	P-4:C-3:	C(CF3)(OP)(H)	C(CHO)(F)3	O(PRhNO)(CCH)	C(CF3)(OP)(H)	C(CHO)(F)3	O(PRhNO)(CCH)	106.4660	0.000	1	106.4660	0.000	1	106.4660	0.000	1	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCCH)(CCH)	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCCH)(CCH)	110.9470	0.000	1	110.9470	0.000	1	111.1749	17.199	8	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCHH)(CCH)	C(CH3)(OC)(H)	C(CHO)(H)3	O(CCHH)(CCH)	111.2074	4.478	7	111.2074	20.055	7	111.1749	17.199	8	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Br-1:H-1:H-1:	C-4:C-3:	C(CBrHH)(OC)(O)	C(COO)(Br)(H)2	O(CCCH)(CCO)	C(CBrHH)(OC)(O)	C(COO)(Br)(H)2	O(CCCH)(CCO)	111.9580	0.000	1	111.9580	0.000	1	109.7440	9.804	2	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Br-1:H-1:H-1:	C-4:C-3:	C(CBrHH)(OC)(O)	C(COO)(Br)(H)2	O(CC[6a]HH)(CCO)	C(CBrHH)(OC)(O)	C(COO)(Br)(H)2	O(CC[6a]HH)(CCO)	107.5300	0.000	1	107.5300	0.000	1	109.7440	9.804	2	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Br-1:H-1:H-1:	C[5]-4:C-3:	C(CBrHH)(OC[5])(O)	C(COO)(Br)(H)2	O(C[5]C[5,5]C[5]H)(CCO)	C(CBrHH)(OC[5])(O)	C(COO)(Br)(H)2	O(C[5]C[5,5]C[5]H)(CCO)	108.0545	2.473	2	108.0545	6.115	2	108.0545	6.115	2	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C-4:C-3:	C(CCl3)(OC)(O)	C(COO)(Cl)3	O(CCCH)(CCO)	C(CCl3)(OC)(O)	C(COO)(Cl)3	O(CCCH)(CCO)	110.5910	0.000	1	110.5910	0.000	1	110.5910	0.000	1	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	B-4:C-3:	C(CClHH)(OB)(O)	C(COO)(Cl)(H)2	O(BHHN)(CCO)	C(CClHH)(OB)(O)	C(COO)(Cl)(H)2	O(BHHN)(CCO)	117.5470	0.000	1	117.5470	0.000	1	117.5470	0.000	1	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-4:C-3:	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CCCH)(CCO)	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CCCH)(CCO)	112.7375	1.886	2	112.7375	3.556	2	109.4664	4.932	8	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-4:C-3:	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CCHH)(CCO)	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CCHH)(CCO)	108.9140	0.000	1	108.9140	0.000	1	109.4664	4.932	8	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-4:C-3:	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CC[6]CH)(CCO)	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CC[6]CH)(CCO)	108.9380	0.000	1	108.9380	0.000	1	109.4664	4.932	8	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-4:C-3:	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CC[6a]HH)(CCO)	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CC[6a]HH)(CCO)	108.1983	0.840	3	108.1983	0.706	3	109.4664	4.932	8	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C-4:C-3:	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CH3)(CCO)	C(CClHH)(OC)(O)	C(COO)(Cl)(H)2	O(CH3)(CCO)	107.8090	0.000	1	107.8090	0.000	1	109.4664	4.932	8	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C[5]-4:C-3:	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5,6]C[5]H)(CCO)	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5,6]C[5]H)(CCO)	108.2770	0.000	1	108.2770	0.000	1	108.0123	0.350	6	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C[5]-4:C-3:	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5,6a]2C)(CCO)	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5,6a]2C)(CCO)	107.9205	1.087	2	107.9205	1.181	2	108.0123	0.350	6	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C[5]-4:C-3:	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5,6a]C[5]H)(CCO)	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5,6a]C[5]H)(CCO)	107.4330	0.000	1	107.4330	0.000	1	108.0123	0.350	6	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C[5]-4:C-3:	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5]2H)(CCO)	C(CClHH)(OC[5])(O)	C(COO)(Cl)(H)2	O(C[5]C[5]2H)(CCO)	108.2615	0.156	2	108.2615	0.024	2	108.0123	0.350	6	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C-3:	C(CClHH)(OC[6])(O)	C(COO)(Cl)(H)2	O(C[6]C[6,6]C[6]H)(CCO)	C(CClHH)(OC[6])(O)	C(COO)(Cl)(H)2	O(C[6]C[6,6]C[6]H)(CCO)	107.6280	0.000	1	107.6280	0.000	1	108.7057	1.377	3	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:Cl-1:H-1:H-1:	C[6]-4:C-3:	C(CClHH)(OC[6])(O)	C(COO)(Cl)(H)2	O(C[6]C[6]2H)(CCO)	C(CClHH)(OC[6])(O)	C(COO)(Cl)(H)2	O(C[6]C[6]2H)(CCO)	109.2445	1.006	2	109.2445	1.012	2	108.7057	1.377	3	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-4:C-3:	C(CF3)(OC)(O)	C(COO)(F)3	O(CC3)(CCO)	C(CF3)(OC)(O)	C(COO)(F)3	O(CC3)(CCO)	110.5200	0.000	1	110.5200	0.000	1	110.3167	0.560	3	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-4:C-3:	C(CF3)(OC)(O)	C(COO)(F)3	O(CCCH)(CCO)	C(CF3)(OC)(O)	C(COO)(F)3	O(CCCH)(CCO)	110.9420	0.000	1	110.9420	0.000	1	110.3167	0.560	3	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	C-4:C-3:	C(CF3)(OC)(O)	C(COO)(F)3	O(CC[6a]CH)(CCO)	C(CF3)(OC)(O)	C(COO)(F)3	O(CC[6a]CH)(CCO)	109.4880	0.000	1	109.4880	0.000	1	110.3167	0.560	3	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:F-1:F-1:F-1:	Si-4:C-3:	C(CF3)(OSi)(O)	C(COO)(F)3	O(SiC[6a]Ru2)(CCO)	C(CF3)(OSi)(O)	C(COO)(F)3	O(SiC[6a]Ru2)(CCO)	112.3310	0.000	1	112.3310	0.000	1	112.3310	0.000	1	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	B-4:C-3:	C(CH3)(OB)(O)	C(COO)(H)3	O(BC[6a]3)(CCO)	C(CH3)(OB)(O)	C(COO)(H)3	O(BC[6a]3)(CCO)	119.4750	0.000	1	119.4750	0.000	1	115.4587	13.863	3	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	B-4:C-3:	C(CH3)(OB)(O)	C(COO)(H)3	O(BN[5]3)(CCO)	C(CH3)(OB)(O)	C(COO)(H)3	O(BN[5]3)(CCO)	113.4505	1.879	2	113.4505	3.530	2	115.4587	13.863	3	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC3)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC3)(CCO)	110.3954	1.457	7	110.3954	2.123	7	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CCCH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CCCH)(CCO)	111.1597	0.872	197	111.1597	0.761	197	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CCHH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CCHH)(CCO)	112.1449	2.552	347	112.1449	6.512	347	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CCHO)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CCHO)(CCO)	110.8490	0.000	1	110.8490	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CCHS)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CCHS)(CCO)	109.9260	0.000	1	109.9260	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3,5]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3,5]CH)(CCO)	110.4640	0.000	1	110.4640	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3,6]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3,6]HH)(CCO)	110.1420	0.000	1	110.1420	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]CH)(CCO)	111.0026	1.026	5	111.0026	1.052	5	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]C[5]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]C[5]H)(CCO)	110.9660	0.000	1	110.9660	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[3]HH)(CCO)	111.3850	0.000	1	111.3850	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[4,5]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[4,5]CH)(CCO)	111.3183	0.411	3	111.3183	0.169	3	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[4]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[4]CH)(CCO)	110.7965	1.165	4	110.7965	1.358	4	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[4]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[4]HH)(CCO)	111.4167	0.910	3	111.4167	0.828	3	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,5]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,5]CH)(CCO)	109.5260	0.000	1	109.5260	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,5]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,5]HH)(CCO)	112.1965	2.176	2	112.1965	4.734	2	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]CH)(CCO)	109.9883	0.763	3	109.9883	0.582	3	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]C[5]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]C[5]H)(CCO)	110.0900	0.269	4	110.0900	0.072	4	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5,6]HH)(CCO)	112.1206	1.160	5	112.1206	1.345	5	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]2H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]2H)(CCO)	110.5362	0.523	4	110.5362	0.274	4	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]CH)(CCO)	111.0656	0.788	73	111.0656	0.620	73	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]C[6]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]C[6]H)(CCO)	110.5870	0.972	2	110.5870	0.944	2	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5]HH)(CCO)	111.2384	1.621	49	111.2384	2.629	49	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]CH)(CCO)	111.9830	0.000	1	111.9830	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]C[6]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]C[6]H)(CCO)	111.3920	0.443	2	111.3920	0.196	2	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]C[6a]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]C[6a]H)(CCO)	110.6420	0.620	3	110.6420	0.384	3	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[5a]HH)(CCO)	111.2786	0.582	8	111.2786	0.339	8	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6,6]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6,6]HH)(CCO)	111.1452	0.806	19	111.1452	0.650	19	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]2H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]2H)(CCO)	112.2000	0.000	1	112.2000	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]CC)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]CC)(CCO)	110.2923	1.018	3	110.2923	1.037	3	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]CH)(CCO)	111.0118	0.781	33	111.0118	0.610	33	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6]HH)(CCO)	111.5376	1.076	206	111.5376	1.158	206	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]2H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]2H)(CCO)	112.7055	0.962	2	112.7055	0.926	2	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]CC)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]CC)(CCO)	110.0267	0.158	3	110.0267	0.025	3	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]CH)(CCO)	111.0811	0.617	33	111.0811	0.381	33	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[3]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[3]H)(CCO)	111.1780	0.000	1	111.1780	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[5]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[5]H)(CCO)	110.9070	0.511	6	110.9070	0.261	6	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[6]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]C[6]H)(CCO)	110.6800	0.000	1	110.6800	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]HH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]HH)(CCO)	112.6881	6.384	25	112.6881	40.757	25	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]HO)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]HO)(CCO)	110.9852	0.463	8	110.9852	0.215	8	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]N[5a]H)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CC[6a]N[5a]H)(CCO)	110.3790	0.000	1	110.3790	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CFe2C)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CFe2C)(CCO)	110.1960	0.000	1	110.1960	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CFeCC)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CFeCC)(CCO)	109.7540	0.000	1	109.7540	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CH3)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CH3)(CCO)	114.6657	1.179	3	114.6657	1.390	3	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CHHN)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CHHN)(CCO)	111.9630	0.000	1	111.9630	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CHHP)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CHHP)(CCO)	110.6980	0.000	1	110.6980	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CN[5]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CN[5]CH)(CCO)	111.6750	0.000	1	111.6750	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CP[5]CH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CP[5]CH)(CCO)	109.7140	0.000	1	109.7140	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(O)	C(COO)(H)3	O(CPtCH)(CCO)	C(CH3)(OC)(O)	C(COO)(H)3	O(CPtCH)(CCO)	111.0960	0.000	1	111.0960	0.000	1	111.5608	3.907	1081	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(CH3)(OP)(O)	C(COO)(H)3	O(PCHW)(CCO)	C(CH3)(OP)(O)	C(COO)(H)3	O(PCHW)(CCO)	110.9890	0.000	1	110.9890	0.000	1	111.0990	0.024	2	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(CH3)(OP)(O)	C(COO)(H)3	O(PC[6a]2Fe)(CCO)	C(CH3)(OP)(O)	C(COO)(H)3	O(PC[6a]2Fe)(CCO)	111.2090	0.000	1	111.2090	0.000	1	111.0990	0.024	2	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	4:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	Si-4:C-3:	C(CH3)(OSi)(O)	C(COO)(H)3	O(SiO3)(CCO)	C(CH3)(OSi)(O)	C(COO)(H)3	O(SiO3)(CCO)	112.0050	0.000	1	112.0050	0.000	1	112.0050	0.000	1	111.5143	4.192	1123	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:1:1:1:	5:3:	C-4:O-2:O-1:	C-3:H-1:H-1:H-1:	As-5:C-3:	C(CH3)(OAs)(O)	C(COO)(H)3	O(AsC[6a]3O)(CCO)	C(CH3)(OAs)(O)	C(COO)(H)3	O(AsC[6a]3O)(CCO)	113.2895	0.139	2	113.2895	0.019	2	113.2895	0.019	2	113.2895	0.019	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-2:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(COO)(CN)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(COO)(CN)(H)2	O(CCO)(H)	114.6290	0.000	1	114.6290	0.000	1	114.6290	0.000	1	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:N-2:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(COO)(NC)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(COO)(NC)(H)2	O(CCO)(H)	111.5270	0.000	1	111.5270	0.000	1	111.5270	0.000	1	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:H-1:	C(CHHO)(OH)(O)	C(COO)(OC)(H)2	O(CCO)(H)	C(CHHO)(OH)(O)	C(COO)(OC)(H)2	O(CCO)(H)	112.2666	2.284	16	112.2666	5.217	16	111.9192	2.971	32	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:H-1:	C(CHHO)(OH)(O)	C(COO)(OH)(H)2	O(CCO)(H)	C(CHHO)(OH)(O)	C(COO)(OH)(H)2	O(CCO)(H)	111.4556	0.779	8	111.4556	0.607	8	111.9192	2.971	32	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:H-1:	C(CHHO)(OH)(O)	C(COO)(ON)(H)2	O(CCO)(H)	C(CHHO)(OH)(O)	C(COO)(ON)(H)2	O(CCO)(H)	111.8504	0.821	7	111.8504	0.673	7	111.9192	2.971	32	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-3:H-1:	C(CHHO)(OH)(O)	C(COO)(OP)(H)2	O(CCO)(H)	C(CHHO)(OH)(O)	C(COO)(OP)(H)2	O(CCO)(H)	110.5490	0.000	1	110.5490	0.000	1	111.9192	2.971	32	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	O(CCO)(H)	112.7330	1.926	22	112.7330	3.709	22	112.7330	3.709	22	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:1:	C-4:O-2:O-1:	C-3:Se-2:H-1:H-1:	C-3:H-1:	C(CSeHH)(OH)(O)	C(COO)(SeC)(H)2	O(CCO)(H)	C(CSeHH)(OH)(O)	C(COO)(SeC)(H)2	O(CCO)(H)	111.6205	1.890	2	111.6205	3.572	2	111.6205	3.572	2	112.2575	3.319	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	3:3:	C-4:O-2:H-1:	C-3:O-2:H-1:H-1:	C-3:C-3:	C(CHHO)(OC)(H)	C(CHO)(OC)(H)2	O(CCH)2	C(CHHO)(OC)(H)	C(CHO)(OC)(H)2	O(CCH)2	114.2310	6.160	4	114.2310	37.950	4	114.2310	37.950	4	114.2310	37.950	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:H-1:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(H)	C(CHO)(OC)(H)2	O(CCHH)(CCH)	C(CHHO)(OC)(H)	C(CHO)(OC)(H)2	O(CCHH)(CCH)	109.4566	1.142	8	109.4566	1.304	8	109.4566	1.304	8	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-2:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(COO)(CN)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(COO)(CN)(H)2	O(CH3)(CCO)	110.8850	0.000	1	110.8850	0.000	1	110.8850	0.000	1	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-2:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NC)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(COO)(NC)(H)2	O(CCHH)(CCO)	108.8970	0.700	2	108.8970	0.490	2	109.7020	1.948	4	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-2:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NC)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NC)(H)2	O(CH3)(CCO)	110.5070	1.662	2	110.5070	2.761	2	109.7020	1.948	4	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CCHH)(CCO)	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CCHH)(CCO)	110.0616	1.112	10	110.0616	1.237	10	109.9284	0.819	16	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CC[6a]CH)(CCO)	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CC[6a]CH)(CCO)	109.5170	0.000	1	109.5170	0.000	1	109.9284	0.819	16	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CH3)(CCO)	C(CHHO)(OC)(O)	C(COO)(OC)(H)2	O(CH3)(CCO)	110.3380	0.000	1	110.3380	0.000	1	109.9284	0.819	16	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(COO)(OH)(H)2	O(CC[6]CH)(CCO)	C(CHHO)(OC)(O)	C(COO)(OH)(H)2	O(CC[6]CH)(CCO)	109.4620	0.000	1	109.4620	0.000	1	109.9284	0.819	16	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(COO)(ON)(H)2	O(CC3)(CCO)	C(CHHO)(OC)(O)	C(COO)(ON)(H)2	O(CC3)(CCO)	109.9700	0.000	1	109.9700	0.000	1	109.9284	0.819	16	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(OC)(O)	C(COO)(ON)(H)2	O(CH3)(CCO)	C(CHHO)(OC)(O)	C(COO)(ON)(H)2	O(CH3)(CCO)	109.4755	0.060	2	109.4755	0.004	2	109.9284	0.819	16	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CCHH)(CCO)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CCHH)(CCO)	110.1012	0.877	8	110.1012	0.769	8	110.4162	1.319	19	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CC[6]CH)(CCO)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CC[6]CH)(CCO)	110.7193	0.603	3	110.7193	0.364	3	110.4162	1.319	19	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CC[6a]HH)(CCO)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CC[6a]HH)(CCO)	109.4490	0.000	1	109.4490	0.000	1	110.4162	1.319	19	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:1:1:	4:3:	C-4:O-2:O-1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CH3)(CCO)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	O(CH3)(CCO)	110.7843	1.564	7	110.7843	2.447	7	110.4162	1.319	19	110.0439	1.229	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	N[6]-3:C-3:	C(CC[6a]HO)(ON[6])(O)	C(C[6a]C[6a]2)(ON[6])(COO)(H)	O(N[6]C[6]2)(CCO)	C(CC[6a]HO)(ON[6])(O)	C(C[6a]C[6a]2)(ON[6])(COO)(H)	O(N[6]C[6]2)(CCO)	107.3260	0.000	1	107.3260	0.000	1	107.3260	0.000	1	107.3260	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-2:C-3:H-1:	C[6]-4:C-3:	C(CC[6a]HN)(OC[6])(O)	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	O(C[6]C[6]2H)(CCO)	C(CC[6a]HN)(OC[6])(O)	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	O(C[6]C[6]2H)(CCO)	112.2600	0.000	1	112.2600	0.000	1	112.2600	0.000	1	111.2365	1.077	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CC3)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CC3)(CCO)	111.5360	0.000	1	111.5360	0.000	1	111.0903	1.057	7	111.2365	1.077	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CCCH)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CCCH)(CCO)	111.3230	1.233	2	111.3230	1.521	2	111.0903	1.057	7	111.2365	1.077	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CH3)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	O(CH3)(CCO)	110.4350	0.400	2	110.4350	0.160	2	111.0903	1.057	7	111.2365	1.077	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-3:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	O(CH3)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	O(CH3)(CCO)	111.2900	1.848	2	111.2900	3.416	2	111.0903	1.057	7	111.2365	1.077	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-2:C-4:C-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	O(CH3)(CCO)	110.2880	0.000	1	110.2880	0.000	1	110.2880	0.000	1	109.8480	0.164	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:O-2:C-4:C-3:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	O(CH3)(CCO)	109.7140	0.427	4	109.7140	0.183	4	109.7140	0.183	4	109.8480	0.164	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:2:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:S-2:C-4:C-3:	C-4:C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	O(CCHH)(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	O(CCHH)(CCO)	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	109.8480	0.164	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:D-1:D-1:	C-3:D-1:	C(CCDD)(OD)(O)	C(COO)2(D)2	O(CCO)(D)	C(CCDD)(OD)(O)	C(COO)2(D)2	O(CCO)(D)	112.7525	0.766	6	112.7525	0.586	6	112.7525	0.586	6	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-3:H-1:	C(CCFF)(OH)(O)	C(CCH)(COO)(F)2	O(CCO)(H)	C(CCFF)(OH)(O)	C(CCH)(COO)(F)2	O(CCO)(H)	113.7360	0.957	2	113.7360	0.917	2	113.7360	0.917	2	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCC)(COO)(H)2	O(CCO)(H)	113.8413	0.809	8	113.8413	0.655	8	114.8553	4.395	114	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCH)(COO)(H)2	O(CCO)(H)	112.5646	1.175	5	112.5646	1.381	5	114.8553	4.395	114	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]C)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]C)(COO)(H)2	O(CCO)(H)	114.6940	1.144	2	114.6940	1.309	2	114.8553	4.395	114	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]C[5])(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]C[5])(COO)(H)2	O(CCO)(H)	115.5770	0.000	1	115.5770	0.000	1	114.8553	4.395	114	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CClC)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CClC)(COO)(H)2	O(CCO)(H)	113.2760	0.000	1	113.2760	0.000	1	114.8553	4.395	114	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(COO)2(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(COO)2(H)2	O(CCO)(H)	115.0691	2.149	97	115.0691	4.618	97	114.8553	4.395	114	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(COO)(NCC)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(COO)(NCC)(H)2	O(CCO)(H)	112.0534	1.613	16	112.0534	2.603	16	112.4120	6.418	85	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(COO)(NCH)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(COO)(NCH)(H)2	O(CCO)(H)	112.3679	2.424	59	112.3679	5.877	59	112.4120	6.418	85	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(COO)(NCN)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(COO)(NCN)(H)2	O(CCO)(H)	113.1815	4.263	2	113.1815	18.174	2	112.4120	6.418	85	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(COO)(NHH)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(COO)(NHH)(H)2	O(CCO)(H)	119.4540	5.081	2	119.4540	25.819	2	112.4120	6.418	85	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(COO)(NHS)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(COO)(NHS)(H)2	O(CCO)(H)	111.1973	0.878	6	111.1973	0.771	6	112.4120	6.418	85	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C-3:S-3:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(COO)(SCC)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(COO)(SCC)(H)2	O(CCO)(H)	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5a]C[5])(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5a]C[5])(COO)(H)2	O(CCO)(H)	113.3310	0.000	1	113.3310	0.000	1	113.5247	5.410	7	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5])(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5])(COO)(H)2	O(CCO)(H)	113.3560	0.000	1	113.3560	0.000	1	113.5247	5.410	7	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCO)(H)	113.4715	1.148	2	113.4715	1.317	2	113.5247	5.410	7	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCO)(H)	110.1360	0.000	1	110.1360	0.000	1	113.5247	5.410	7	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]P[5])(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]P[5])(COO)(H)2	O(CCO)(H)	117.9180	0.000	1	117.9180	0.000	1	113.5247	5.410	7	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5])(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5])(COO)(H)2	O(CCO)(H)	112.9890	0.000	1	112.9890	0.000	1	113.5247	5.410	7	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6]C[5a])(COO)(H)2	O(CCO)(H)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6]C[5a])(COO)(H)2	O(CCO)(H)	116.3960	0.000	1	116.3960	0.000	1	113.3294	2.751	62	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)(H)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)(H)	112.9098	0.987	31	112.9098	0.974	31	113.3294	2.751	62	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)(H)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCO)(H)	112.6830	0.571	2	112.6830	0.326	2	113.3294	2.751	62	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCO)(H)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCO)(H)	112.8273	2.846	3	112.8273	8.099	3	113.3294	2.751	62	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCO)(H)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCO)(H)	114.0286	2.003	23	114.0286	4.012	23	113.3294	2.751	62	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[5a]HH)(OH)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCO)(H)	C(CC[5a]HH)(OH)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCO)(H)	111.6585	0.718	2	111.6585	0.515	2	113.3294	2.751	62	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6])(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6])(COO)(H)2	O(CCO)(H)	111.6865	0.496	2	111.6865	0.246	2	112.1362	0.542	6	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CCO)(H)	112.6550	0.000	1	112.6550	0.000	1	112.1362	0.542	6	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCO)(H)	112.2630	0.933	3	112.2630	0.871	3	112.1362	0.542	6	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-3:H-1:	C(CC[6a]FF)(OH)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCO)(H)	C(CC[6a]FF)(OH)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCO)(H)	115.0160	0.000	1	115.0160	0.000	1	115.0160	0.000	1	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCO)(H)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCO)(H)	113.6525	0.965	2	113.6525	0.932	2	113.5581	2.585	89	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)(H)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)(H)	113.4579	1.979	12	113.4579	3.916	12	113.5581	2.585	89	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(H)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(H)	113.5717	1.574	75	113.5717	2.477	75	113.5581	2.585	89	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6]2)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6]2)(COO)(H)2	O(CCO)(H)	113.3760	0.000	1	113.3760	0.000	1	113.1970	6.449	24	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6]H)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6]H)(COO)(H)2	O(CCO)(H)	112.2910	1.057	5	112.2910	1.118	5	113.1970	6.449	24	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6a]C)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6a]C)(COO)(H)2	O(CCO)(H)	113.4089	3.139	14	113.4089	9.851	14	113.1970	6.449	24	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6a]H)(COO)(H)2	O(CCO)(H)	113.2025	1.849	2	113.2025	3.419	2	113.1970	6.449	24	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6a]N)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6a]N)(COO)(H)2	O(CCO)(H)	112.0590	0.000	1	112.0590	0.000	1	113.1970	6.449	24	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NReC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NReC)(COO)(H)2	O(CCO)(H)	115.7090	0.000	1	115.7090	0.000	1	113.1970	6.449	24	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5]HH)(OH)(O)	C(N[5]C[5,5]C[5])(COO)(H)2	O(CCO)(H)	C(CN[5]HH)(OH)(O)	C(N[5]C[5,5]C[5])(COO)(H)2	O(CCO)(H)	109.4110	0.000	1	109.4110	0.000	1	111.7744	4.668	41	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)(H)	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCO)(H)	113.6588	1.783	5	113.6588	3.180	5	111.7744	4.668	41	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]N[5])(COO)(H)2	O(CCO)(H)	C(CN[5]HH)(OH)(O)	C(N[5]C[5,6a]N[5])(COO)(H)2	O(CCO)(H)	113.5037	3.439	4	113.5037	11.823	4	111.7744	4.668	41	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)(H)	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCO)(H)	111.4714	1.722	25	111.4714	2.965	25	111.7744	4.668	41	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5]HH)(OH)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)(H)	C(CN[5]HH)(OH)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCO)(H)	110.7075	2.142	6	110.7075	4.590	6	111.7744	4.668	41	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-3:O-1:	C(CN[5]HH)(OO)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)(O)	C(CN[5]HH)(OO)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCO)(O)	107.5350	0.000	1	107.5350	0.000	1	107.5350	0.000	1	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCO)(H)	113.4230	0.000	1	113.4230	0.000	1	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CCO)(H)	112.1970	0.000	1	112.1970	0.000	1	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)(H)	109.7630	0.664	4	109.7630	0.442	4	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCO)(H)	111.2860	0.000	1	111.2860	0.000	1	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCO)(H)	111.7040	1.610	21	111.7040	2.592	21	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCO)(H)	110.3960	0.855	12	110.3960	0.731	12	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]S[5a])(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]C[5a]S[5a])(COO)(H)2	O(CCO)(H)	110.2100	0.000	1	110.2100	0.000	1	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[5a]HH)(OH)(O)	C(N[5a]N[5a]2)(COO)(H)2	O(CCO)(H)	C(CN[5a]HH)(OH)(O)	C(N[5a]N[5a]2)(COO)(H)2	O(CCO)(H)	110.6250	0.017	2	110.6250	0.000	2	111.1152	2.139	43	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6]2)(COO)(H)2	O(CCO)(H)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6]2)(COO)(H)2	O(CCO)(H)	110.4470	0.288	3	110.4470	0.083	3	111.5609	2.308	19	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCO)(H)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCO)(H)	112.8623	1.003	4	112.8623	1.006	4	111.5609	2.308	19	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)(H)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCO)(H)	111.4057	1.583	12	111.4057	2.507	12	111.5609	2.308	19	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)(H)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCO)(H)	110.5650	0.000	1	110.5650	0.000	1	112.4339	3.669	16	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)(H)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCO)(H)	110.2740	0.000	1	110.2740	0.000	1	112.4339	3.669	16	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)(H)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCO)(H)	112.3827	2.021	10	112.3827	4.085	10	112.4339	3.669	16	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-3:H-1:	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCO)(H)	C(CN[6a]HH)(OH)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCO)(H)	113.5692	1.282	4	113.5692	1.643	4	112.4339	3.669	16	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(SC[6a]O)(COO)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(SC[6a]O)(COO)(H)2	O(CCO)(H)	111.2645	0.544	2	111.2645	0.296	2	111.2645	0.296	2	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:1:	C-4:O-2:O-1:	S[5,6]-3:C-3:H-1:H-1:	C-3:H-1:	C(CS[5,6]HH)(OH)(O)	C(S[5,6]C[5,5,6]C[5,6])(COO)(H)2	O(CCO)(H)	C(CS[5,6]HH)(OH)(O)	C(S[5,6]C[5,5,6]C[5,6])(COO)(H)2	O(CCO)(H)	110.1690	0.000	1	110.1690	0.000	1	110.1690	0.000	1	113.1052	5.328	520	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:2:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:N-2:	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(NC)	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(NC)	109.5220	0.000	1	109.5220	0.000	1	109.5220	0.000	1	109.5220	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CCH)(CCO)	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CCH)(CCO)	111.1100	0.000	1	111.1100	0.000	1	111.1100	0.000	1	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5a]HH)(OC[6a])(O)	C(C[5a]C[5a]2)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(CC[5a]HH)(OC[6a])(O)	C(C[5a]C[5a]2)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	110.6250	0.020	2	110.6250	0.000	2	110.6250	0.000	2	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	B[6a]-3:C-3:	C(CC[6a]HH)(OB[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(B[6a]C[6a]N[6a])(CCO)	C(CC[6a]HH)(OB[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(B[6a]C[6a]N[6a])(CCO)	110.7380	0.000	1	110.7380	0.000	1	110.7380	0.000	1	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCC)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCC)(CCO)	108.8290	0.000	1	108.8290	0.000	1	108.9000	0.010	2	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CN[5]C)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CN[5]C)(CCO)	108.9710	0.000	1	108.9710	0.000	1	108.9000	0.010	2	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:N-3:	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(NCC)	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(NCC)	109.6770	0.000	1	109.6770	0.000	1	109.6770	0.000	1	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:P-3:	C(CC[6a]HH)(OP)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(POO)	C(CC[6a]HH)(OP)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCO)(POO)	112.9960	0.000	1	112.9960	0.000	1	112.9960	0.000	1	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(C[6a]C[6a]2)(CCO)	109.8805	0.050	2	109.8805	0.003	2	109.6400	0.175	3	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	109.1590	0.000	1	109.1590	0.000	1	109.6400	0.175	3	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(NC[6a]C)(CCO)	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(NC[6a]C)(CCO)	108.0537	0.463	3	108.0537	0.214	3	108.0537	0.214	3	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	N[6]-3:C-3:	C(CC[6a]HH)(ON[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(N[6]C[6]2)(CCO)	C(CC[6a]HH)(ON[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(N[6]C[6]2)(CCO)	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	3:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)(CHH)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCO)(CHH)	109.6000	0.000	1	109.6000	0.000	1	109.6000	0.000	1	109.7233	1.733	16	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:H-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(H)	C(N[5]C[5]2)(CHO)(H)2	O(CH3)(CCH)	C(CN[5]HH)(OC)(H)	C(N[5]C[5]2)(CHO)(H)2	O(CH3)(CCH)	109.6000	0.000	1	109.6000	0.000	1	109.6000	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CCC)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CCC)(COO)(F)2	O(CCHH)(CCO)	109.8577	1.621	3	109.8577	2.627	3	110.0334	1.392	5	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[5]H)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[5]H)(COO)(F)2	O(CCHH)(CCO)	110.5010	0.000	1	110.5010	0.000	1	110.0334	1.392	5	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[6]H)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[6]H)(COO)(F)2	O(CCHH)(CCO)	110.0930	0.000	1	110.0930	0.000	1	110.0334	1.392	5	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:F-1:H-1:	C-4:C-3:	C(CCFH)(OC)(O)	C(CNO)(COO)(F)(H)	O(CH3)(CCO)	C(CCFH)(OC)(O)	C(CNO)(COO)(F)(H)	O(CH3)(CCO)	109.7560	0.000	1	109.7560	0.000	1	109.9563	0.356	3	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:F-1:H-1:	C-4:C-3:	C(CCFH)(OC)(O)	C(COO)2(F)(H)	O(CH3)(CCO)	C(CCFH)(OC)(O)	C(COO)2(F)(H)	O(CH3)(CCO)	110.0565	0.807	2	110.0565	0.651	2	109.9563	0.356	3	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	O(CCHH)(CCO)	111.5660	0.282	3	111.5660	0.080	3	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCC)(COO)(H)2	O(CH3)(CCO)	111.8100	0.051	2	111.8100	0.003	2	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CCHH)(CCO)	112.3562	0.940	5	112.3562	0.884	5	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCH)(COO)(H)2	O(CH3)(CCO)	111.1650	0.000	1	111.1650	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	O(CCHH)(CCO)	111.7067	0.590	4	111.7067	0.348	4	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCN)(COO)(H)2	O(CH3)(CCO)	111.1994	1.564	10	111.1994	2.446	10	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	O(CCHH)(CCO)	111.3667	0.337	3	111.3667	0.114	3	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCO)(COO)(H)2	O(CH3)(CCO)	110.7405	1.781	4	110.7405	3.173	4	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCP)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCP)(COO)(H)2	O(CCHH)(CCO)	109.9690	0.000	1	109.9690	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCS)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCS)(COO)(H)2	O(CCHH)(CCO)	111.4180	0.000	1	111.4180	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]C)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[5]C)(COO)(H)2	O(CCHH)(CCO)	111.2445	0.366	2	111.2445	0.134	2	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]2)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]2)(COO)(H)2	O(CH3)(CCO)	112.0820	0.000	1	112.0820	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]C[5])(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]C[5])(COO)(H)2	O(CH3)(CCO)	111.5110	0.000	1	111.5110	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]O)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]O)(COO)(H)2	O(CH3)(CCO)	111.3300	0.000	1	111.3300	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]O)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]O)(COO)(H)2	O(CCHH)(CCO)	112.5570	0.000	1	112.5570	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]O)(COO)(H)2	O(CC[6]HH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]O)(COO)(H)2	O(CC[6]HH)(CCO)	109.5670	0.000	1	109.5670	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CNO)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CNO)(COO)(H)2	O(CH3)(CCO)	109.9400	3.127	2	109.9400	9.777	2	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CCCH)(CCO)	110.4680	0.436	6	110.4680	0.190	6	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CCHH)(CCO)	110.9579	1.047	12	110.9579	1.097	12	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(COO)2(H)2	O(CC[6a]HH)(CCO)	110.2450	0.465	5	110.2450	0.216	5	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CP[5]C)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CP[5]C)(COO)(H)2	O(CCHH)(CCO)	112.6210	0.000	1	112.6210	0.000	1	111.1358	1.370	67	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:H-1:H-1:	Si-4:C-3:	C(CCHH)(OSi)(O)	C(CCH)(COO)(H)2	O(SiCCO)(CCO)	C(CCHH)(OSi)(O)	C(CCH)(COO)(H)2	O(SiCCO)(CCO)	114.5510	0.000	1	114.5510	0.000	1	114.5510	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CC3)(CCO)	109.4616	0.986	23	109.4616	0.973	23	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CCHH)(CCO)	110.8427	2.143	4	110.8427	4.591	4	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CC[6a]HH)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CC[6a]HH)(CCO)	110.3593	0.076	4	110.3593	0.006	4	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCC)(H)2	O(CH3)(CCO)	110.9433	1.252	17	110.9433	1.567	17	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CC3)(CCO)	109.5266	1.297	10	109.5266	1.681	10	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CCHH)(CCO)	110.6590	1.480	27	110.6590	2.192	27	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CC[6a]HH)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CC[6a]HH)(CCO)	109.6600	0.743	8	109.6600	0.552	8	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCH)(H)2	O(CH3)(CCO)	110.5782	1.497	37	110.5782	2.240	37	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCO)(H)2	O(CCHH)(CCO)	110.3450	0.297	2	110.3450	0.088	2	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCO)(H)2	O(CH3)(CCO)	112.7270	0.000	1	112.7270	0.000	1	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCS)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCS)(H)2	O(CC3)(CCO)	111.5280	0.000	1	111.5280	0.000	1	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NCS)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NCS)(H)2	O(CH3)(CCO)	107.7550	0.000	1	107.7550	0.000	1	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NHS)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(COO)(NHS)(H)2	O(CH3)(CCO)	109.6664	0.558	5	109.6664	0.311	5	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(COO)(NPP)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(COO)(NPP)(H)2	O(CCHH)(CCO)	111.2747	1.650	4	111.2747	2.723	4	110.3217	2.000	144	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	Ga-4:C-3:	C(CHHN)(OGa)(O)	C(COO)(NCC)(H)2	O(GaO3)(CCO)	C(CHHN)(OGa)(O)	C(COO)(NCC)(H)2	O(GaO3)(CCO)	121.0023	1.035	3	121.0023	1.072	3	121.0023	1.072	3	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	In-4:C-3:	C(CHHN)(OIn)(O)	C(COO)(NCC)(H)2	O(InO3)(CCO)	C(CHHN)(OIn)(O)	C(COO)(NCC)(H)2	O(InO3)(CCO)	117.7813	0.402	3	117.7813	0.161	3	117.7813	0.161	3	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:F-1:F-1:	C-4:C-3:	C(CC[5]FF)(OC)(O)	C(C[5]C[5]2)(COO)(F)2	O(CCHH)(CCO)	C(CC[5]FF)(OC)(O)	C(C[5]C[5]2)(COO)(F)2	O(CCHH)(CCO)	110.6440	0.000	1	110.6440	0.000	1	110.6440	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)2	O(CCHH)(CCO)	112.3870	0.000	1	112.3870	0.000	1	111.7428	1.195	8	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2)(COO)(H)2	O(CCHH)(CCO)	110.7900	0.000	1	110.7900	0.000	1	111.7428	1.195	8	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2)(COO)(H)2	O(CH3)(CCO)	111.6413	0.503	3	111.6413	0.253	3	111.7428	1.195	8	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CCHH)(CCO)	110.2360	0.000	1	110.2360	0.000	1	111.7428	1.195	8	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)2	O(CH3)(CCO)	113.8000	0.000	1	113.8000	0.000	1	111.7428	1.195	8	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6]C[5])(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6]C[5])(COO)(H)2	O(CCHH)(CCO)	111.8050	0.000	1	111.8050	0.000	1	111.7428	1.195	8	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:F-1:F-1:	C-4:C-3:	C(CC[5a]FF)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(F)2	O(CCHH)(CCO)	C(CC[5a]FF)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(F)2	O(CCHH)(CCO)	109.7180	0.000	1	109.7180	0.000	1	109.7180	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	O(CH3)(CCO)	111.0260	0.328	2	111.0260	0.108	2	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCHH)(CCO)	111.7025	1.690	4	111.7025	2.856	4	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	O(CH3)(CCO)	110.9205	0.425	6	110.9205	0.180	6	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCHH)(CCO)	110.4440	0.000	1	110.4440	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	O(CH3)(CCO)	109.8810	0.000	1	109.8810	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	O(CH3)(CCO)	112.0330	0.000	1	112.0330	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CCHH)(CCO)	110.5870	0.482	2	110.5870	0.233	2	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	O(CH3)(CCO)	111.6330	0.000	1	111.6330	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CCHH)(CCO)	110.8973	1.685	7	110.8973	2.838	7	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	O(CH3)(CCO)	111.1170	1.103	5	111.1170	1.217	5	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCCH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCCH)(CCO)	109.8753	0.461	7	109.8753	0.212	7	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CCHH)(CCO)	110.4144	0.589	13	110.4144	0.347	13	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	O(CH3)(CCO)	110.6799	1.819	7	110.6799	3.308	7	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)2	O(CH3)(CCO)	111.0080	0.000	1	111.0080	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(H)2	O(CH3)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(H)2	O(CH3)(CCO)	110.0040	0.000	1	110.0040	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	O(CCHH)(CCO)	110.8153	0.045	3	110.8153	0.002	3	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	O(CCHH)(CCO)	110.0270	0.000	1	110.0270	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a]2)(COO)(H)2	O(CCHH)(CCO)	109.3640	0.000	1	109.3640	0.000	1	110.6803	1.186	64	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)2	O(CH3)(CCO)	109.7230	0.000	1	109.7230	0.000	1	111.2377	3.702	7	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2)(COO)(H)2	O(CCHH)(CCO)	110.6300	0.000	1	110.6300	0.000	1	111.2377	3.702	7	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CCHH)(CCO)	113.3760	0.000	1	113.3760	0.000	1	111.2377	3.702	7	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)2	O(CH3)(CCO)	109.6730	0.000	1	109.6730	0.000	1	111.2377	3.702	7	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)2	O(CCHH)(CCO)	112.9770	0.000	1	112.9770	0.000	1	111.2377	3.702	7	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)2	O(CH3)(CCO)	113.3200	0.000	1	113.3200	0.000	1	111.2377	3.702	7	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[5,6]C[6])(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[5,6]C[6])(COO)(H)2	O(CCHH)(CCO)	108.9650	0.000	1	108.9650	0.000	1	111.2377	3.702	7	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:Br-1:H-1:	C[6]-4:C-3:	C(CC[6a]BrH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(Br)(H)	O(C[6]C[6]2H)(CCO)	C(CC[6a]BrH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(Br)(H)	O(C[6]C[6]2H)(CCO)	108.9170	0.000	1	108.9170	0.000	1	108.9170	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-4:C-3:	C(CC[6a]FF)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	O(CCHH)(CCO)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	O(CCHH)(CCO)	110.6315	1.102	2	110.6315	1.215	2	109.4267	1.664	13	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-4:C-3:	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	O(CCHH)(CCO)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	O(CCHH)(CCO)	109.9370	0.000	2	109.9370	0.000	2	109.4267	1.664	13	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:F-1:	C-4:C-3:	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCHH)(CCO)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)2	O(CCHH)(CCO)	109.0456	1.324	9	109.0456	1.753	9	109.4267	1.664	13	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:H-1:	C-4:C-3:	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	O(CH3)(CCO)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	O(CH3)(CCO)	110.2090	0.000	1	110.2090	0.000	1	109.4847	0.589	3	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:H-1:	C-4:C-3:	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	O(CN[5a]CH)(CCO)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	O(CN[5a]CH)(CCO)	108.6800	0.000	1	108.6800	0.000	1	109.4847	0.589	3	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:F-1:H-1:	C-4:C-3:	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	O(CCHH)(CCO)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	O(CCHH)(CCO)	109.5650	0.000	1	109.5650	0.000	1	109.4847	0.589	3	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	112.6130	0.000	1	112.6130	0.000	1	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	111.0800	0.000	1	111.0800	0.000	1	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	111.7850	0.000	1	111.7850	0.000	1	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	110.2967	0.816	6	110.2967	0.667	6	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CH3)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	O(CH3)(CCO)	110.5960	0.605	2	110.5960	0.366	2	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CC3)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CC3)(CCO)	110.2335	2.329	2	110.2335	5.422	2	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCCH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCCH)(CCO)	111.9224	1.262	8	111.9224	1.593	8	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CCHH)(CCO)	111.1339	1.159	17	111.1339	1.344	17	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CC[6a]HH)(CCO)	112.2660	0.000	1	112.2660	0.000	1	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CH3)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CH3)(CCO)	111.5945	1.373	22	111.5945	1.885	22	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CN[5a]CH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(CN[5a]CH)(CCO)	107.8750	0.979	2	107.8750	0.958	2	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CCHH)(CCO)	111.8440	2.201	2	111.8440	4.842	2	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CH3)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	O(CH3)(CCO)	111.4730	0.000	1	111.4730	0.000	1	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(OC)(O)	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(O)	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	110.7565	1.685	2	110.7565	2.839	2	111.2256	1.970	68	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[3,6]-4:C-3:	C(CC[6a]HH)(OC[3,6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[3,6]C[3,6]N[3]O[6])(CCO)	C(CC[6a]HH)(OC[3,6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[3,6]C[3,6]N[3]O[6])(CCO)	108.1040	0.000	1	108.1040	0.000	1	108.1040	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C-3:	C(CC[6a]HH)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[5]C[5,5]O[5]H)(CCO)	C(CC[6a]HH)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[5]C[5,5]O[5]H)(CCO)	109.8220	0.000	1	109.8220	0.000	1	110.4365	0.755	2	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[5]-4:C-3:	C(CC[6a]HH)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[5]C[5]2H)(CCO)	C(CC[6a]HH)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[5]C[5]2H)(CCO)	111.0510	0.000	1	111.0510	0.000	1	110.4365	0.755	2	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6]-4:C-3:	C(CC[6a]HH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(CC[6a]HH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	O(C[6]C[6]2H)(CCO)	112.0290	0.000	1	112.0290	0.000	1	112.0290	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[5]C)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NC[5]C)(COO)(H)2	O(CCHH)(CCO)	110.1145	0.172	2	110.1145	0.030	2	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[5]H)(COO)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(NC[5]H)(COO)(H)2	O(CC3)(CCO)	108.8725	0.161	2	108.8725	0.026	2	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[5]H)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NC[5]H)(COO)(H)2	O(CH3)(CCO)	109.8790	0.000	1	109.8790	0.000	1	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[5a]C)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NC[5a]C)(COO)(H)2	O(CCHH)(CCO)	110.2580	0.324	2	110.2580	0.105	2	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[5a]C)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NC[5a]C)(COO)(H)2	O(CH3)(CCO)	109.8785	1.257	2	109.8785	1.579	2	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[5a]H)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NC[5a]H)(COO)(H)2	O(CCHH)(CCO)	109.8970	0.000	1	109.8970	0.000	1	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6]2)(COO)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(NC[6]2)(COO)(H)2	O(CC3)(CCO)	109.8780	0.000	1	109.8780	0.000	1	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6]C)(COO)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(NC[6]C)(COO)(H)2	O(CC3)(CCO)	110.2110	1.047	4	110.2110	1.096	4	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]2)(COO)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]2)(COO)(H)2	O(CC3)(CCO)	109.0200	0.000	1	109.0200	0.000	1	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]2)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]2)(COO)(H)2	O(CH3)(CCO)	110.3608	1.458	6	110.3608	2.124	6	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CC3)(CCO)	108.6586	0.587	8	108.6586	0.345	8	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CCHH)(CCO)	110.2229	1.688	15	110.2229	2.850	15	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]C)(COO)(H)2	O(CH3)(CCO)	110.1787	1.660	12	110.1787	2.756	12	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CC3)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CC3)(CCO)	110.1040	0.000	1	110.1040	0.000	1	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CCHH)(CCO)	111.0643	1.232	4	111.0643	1.519	4	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]H)(COO)(H)2	O(CH3)(CCO)	110.4512	1.231	10	110.4512	1.516	10	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NC[6a]S)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NC[6a]S)(COO)(H)2	O(CCHH)(CCO)	108.9935	0.162	2	108.9935	0.026	2	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NPdC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NPdC)(COO)(H)2	O(CCHH)(CCO)	112.1520	0.000	1	112.1520	0.000	1	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NPdC)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NPdC)(COO)(H)2	O(CH3)(CCO)	109.5590	1.072	2	109.5590	1.149	2	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NRhC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NRhC)(COO)(H)2	O(CCHH)(CCO)	107.5330	0.000	1	107.5330	0.000	1	110.0045	1.917	78	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:Br-1:Br-1:	C-4:C-3:	C(CN[5]Br2)(OC)(O)	C(N[5]C[5]2)(COO)(Br)2	O(CH3)(CCO)	C(CN[5]Br2)(OC)(O)	C(N[5]C[5]2)(COO)(Br)2	O(CH3)(CCO)	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCHH)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CCHH)(CCO)	109.2970	0.498	2	109.2970	0.248	2	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CC3)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CC3)(CCO)	109.3390	0.259	2	109.3390	0.067	2	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCHH)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CCHH)(CCO)	110.2877	1.390	19	110.2877	1.931	19	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CC[5,5]HH)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CC[5,5]HH)(CCO)	110.3010	0.556	2	110.3010	0.309	2	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CH3)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]2)(COO)(H)2	O(CH3)(CCO)	109.9324	0.922	10	109.9324	0.850	10	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCHH)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CCHH)(CCO)	111.2280	3.090	2	111.2280	9.548	2	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CH3)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]N[5])(COO)(H)2	O(CH3)(CCO)	109.3450	0.000	1	109.3450	0.000	1	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]O[5])(COO)(H)2	O(CH3)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]O[5])(COO)(H)2	O(CH3)(CCO)	111.4000	0.000	1	111.4000	0.000	1	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCCH)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCCH)(CCO)	108.7470	0.000	1	108.7470	0.000	1	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCHH)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CCHH)(CCO)	110.0320	0.000	1	110.0320	0.000	1	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CH3)(CCO)	C(CN[5]HH)(OC)(O)	C(N[5]C[5]S[5])(COO)(H)2	O(CH3)(CCO)	109.0630	0.403	2	109.0630	0.162	2	110.0644	1.547	43	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C[6]-4:C-3:	C(CN[5]HH)(OC[6])(O)	C(N[5]C[5]2)(COO)(H)2	O(C[6]C[5,6]C[6]H)(CCO)	C(CN[5]HH)(OC[6])(O)	C(N[5]C[5]2)(COO)(H)2	O(C[6]C[5,6]C[6]H)(CCO)	110.9300	1.585	2	110.9300	2.513	2	109.6900	2.916	4	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-3:H-1:H-1:	C[6]-4:C-3:	C(CN[5]HH)(OC[6])(O)	C(N[5]C[5]2)(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(CN[5]HH)(OC[6])(O)	C(N[5]C[5]2)(COO)(H)2	O(C[6]C[6]2H)(CCO)	108.4500	0.290	2	108.4500	0.084	2	109.6900	2.916	4	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCHH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]B[5a]C[5a])(COO)(H)2	O(CCHH)(CCO)	110.5160	0.000	1	110.5160	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6]C[5a])(COO)(H)2	O(CH3)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6]C[5a])(COO)(H)2	O(CH3)(CCO)	109.4470	0.000	1	109.4470	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CH3)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]2)(COO)(H)2	O(CH3)(CCO)	113.1330	0.000	1	113.1330	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a,6])(COO)(H)2	O(CCHH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a,6])(COO)(H)2	O(CCHH)(CCO)	110.7370	0.000	1	110.7370	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CC3)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CC3)(CCO)	109.1140	0.000	1	109.1140	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCHH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CCHH)(CCO)	109.8195	1.159	18	109.8195	1.343	18	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CH3)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(H)2	O(CH3)(CCO)	110.6090	1.942	5	110.6090	3.772	5	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCHH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a,6a]N[5a])(COO)(H)2	O(CCHH)(CCO)	109.5160	0.000	1	109.5160	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CC3)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CC3)(CCO)	108.9930	0.000	1	108.9930	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCHH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CCHH)(CCO)	110.1288	0.892	9	110.1288	0.795	9	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CH3)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]2)(COO)(H)2	O(CH3)(CCO)	109.9268	0.933	5	109.9268	0.870	5	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCCH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCCH)(CCO)	109.5590	0.000	1	109.5590	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCHH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CCHH)(CCO)	109.8561	0.716	15	109.8561	0.512	15	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CC[6]HH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CC[6]HH)(CCO)	109.9030	0.000	1	109.9030	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CC[6a]HH)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CC[6a]HH)(CCO)	108.5660	0.000	1	108.5660	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CH3)(CCO)	C(CN[5a]HH)(OC)(O)	C(N[5a]C[5a]N[5a])(COO)(H)2	O(CH3)(CCO)	108.5210	0.000	1	108.5210	0.000	1	109.9434	1.211	63	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCCH)(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCCH)(CCO)	110.0980	0.000	1	110.0980	0.000	1	109.7696	1.681	28	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCHH)(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	O(CCHH)(CCO)	109.6210	0.000	1	109.6210	0.000	1	109.7696	1.681	28	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CC3)(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CC3)(CCO)	109.4995	0.833	4	109.4995	0.693	4	109.7696	1.681	28	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCHH)(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CCHH)(CCO)	109.6285	1.102	14	109.6285	1.214	14	109.7696	1.681	28	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CH3)(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	O(CH3)(CCO)	110.3650	1.995	6	110.3650	3.979	6	109.7696	1.681	28	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]S[6])(COO)(H)2	O(CH3)(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]S[6])(COO)(H)2	O(CH3)(CCO)	109.4210	2.133	2	109.4210	4.548	2	109.7696	1.681	28	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[5a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	109.9040	0.994	2	109.9040	0.988	2	109.9226	1.282	15	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCHH)(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]2)(COO)(H)2	O(CCHH)(CCO)	110.3220	0.000	1	110.3220	0.000	1	109.9226	1.282	15	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a,6a]C[6a])(COO)(H)2	O(CCHH)(CCO)	111.1865	2.872	2	111.1865	8.246	2	109.9226	1.282	15	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CC3)(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CC3)(CCO)	109.3640	0.923	2	109.3640	0.853	2	109.9226	1.282	15	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCHH)(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CCHH)(CCO)	110.0738	0.798	4	110.0738	0.636	4	109.9226	1.282	15	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CH3)(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]2)(COO)(H)2	O(CH3)(CCO)	109.6600	0.100	2	109.6600	0.010	2	109.9226	1.282	15	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCHH)(CCO)	C(CN[6a]HH)(OC)(O)	C(N[6a]C[6a]N[6a])(COO)(H)2	O(CCHH)(CCO)	108.9965	0.125	2	108.9965	0.016	2	109.9226	1.282	15	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CCHH)(CCO)	C(CHHS)(OC)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CCHH)(CCO)	111.8170	2.133	6	111.8170	4.552	6	111.0167	3.301	11	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CH3)(CCO)	C(CHHS)(OC)(O)	C(SC[3x3,3x5,12x6]Co)(COO)(H)2	O(CH3)(CCO)	109.2170	0.000	1	109.2170	0.000	1	111.0167	3.301	11	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6]Co)(COO)(H)2	O(CCHH)(CCO)	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6]Co)(COO)(H)2	O(CCHH)(CCO)	109.5840	0.000	1	109.5840	0.000	1	111.0167	3.301	11	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SFe2)(COO)(H)2	O(CH3)(CCO)	C(CHHS)(OC)(O)	C(SFe2)(COO)(H)2	O(CH3)(CCO)	110.8270	0.000	1	110.8270	0.000	1	111.0167	3.301	11	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	4:3:	C-4:O-2:O-1:	S-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SPdC)(COO)(H)2	O(CH3)(CCO)	C(CHHS)(OC)(O)	C(SPdC)(COO)(H)2	O(CH3)(CCO)	110.3270	0.366	2	110.3270	0.134	2	111.0167	3.301	11	110.5120	2.717	640	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	5:3:	C-4:O-2:O-1:	C-3:N-3:H-1:H-1:	In-5:C-3:	C(CHHN)(OIn)(O)	C(COO)(NCC)(H)2	O(InO4)(CCO)	C(CHHN)(OIn)(O)	C(COO)(NCC)(H)2	O(InO4)(CCO)	117.5810	0.687	3	117.5810	0.472	3	117.5810	0.472	3	117.5810	0.472	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:1:1:	6:3:	C-4:O-2:O-1:	C[6a]-3:C-3:H-1:H-1:	In-6:C-3:	C(CC[6a]HH)(OIn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(InN3OO)(CCO)	C(CC[6a]HH)(OIn)(O)	C(C[6a]C[6a]2)(COO)(H)2	O(InN3OO)(CCO)	116.1815	1.974	2	116.1815	3.895	2	116.1815	3.895	2	116.1815	3.895	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(COO)2(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(COO)2(OH)(H)	O(CCO)(H)	113.0835	0.204	2	113.0835	0.042	2	113.0835	0.042	2	112.4415	1.345	79	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:1:	C-4:O-2:O-1:	C[6]-3:C-3:O-2:H-1:	C-3:H-1:	C(CC[6]HO)(OH)(O)	C(C[6]C[6]2)(COO)(OH)(H)	O(CCO)(H)	C(CC[6]HO)(OH)(O)	C(C[6]C[6]2)(COO)(OH)(H)	O(CCO)(H)	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	112.4415	1.345	79	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)(H)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCO)(H)	110.8980	0.664	3	110.8980	0.441	3	112.4419	1.372	75	112.4415	1.345	79	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-3:H-1:	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)(H)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CCO)(H)	112.5062	1.146	72	112.5062	1.312	72	112.4419	1.372	75	112.4415	1.345	79	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:S-2:H-1:	C-3:H-1:	C(CC[6a]HS)(OH)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CCO)(H)	C(CC[6a]HS)(OH)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CCO)(H)	110.8720	0.000	1	110.8720	0.000	1	110.8720	0.000	1	112.4415	1.345	79	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C-3:	C(CC[6a]HO)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[6a]C[6a]2)(CCO)	C(CC[6a]HO)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[6a]C[6a]2)(CCO)	108.9052	0.568	4	108.9052	0.323	4	108.9052	0.323	4	108.9052	0.323	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CNO)(COO)(NC)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CNO)(COO)(NC)(H)	O(CCHH)(CCO)	111.5400	0.000	1	111.5400	0.000	1	111.5400	0.000	1	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCH)(COO)(OSi)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CCH)(COO)(OSi)(H)	O(CCCH)(CCO)	120.7000	0.352	2	120.7000	0.124	2	112.2021	11.256	17	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCN)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCN)(COO)(OH)(H)	O(CCHH)(CCO)	110.6080	0.000	1	110.6080	0.000	1	112.2021	11.256	17	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(COO)2(OC)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(COO)2(OC)(H)	O(CCHH)(CCO)	111.2317	1.129	12	111.2317	1.275	12	112.2021	11.256	17	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(COO)2(OC)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(COO)2(OC)(H)	O(CH3)(CCO)	110.3235	0.781	2	110.3235	0.611	2	112.2021	11.256	17	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:S-2:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(CC[6a]N)(COO)(SC)(H)	O(CCHH)(CCO)	C(CCHS)(OC)(O)	C(CC[6a]N)(COO)(SC)(H)	O(CCHH)(CCO)	108.9385	1.696	2	108.9385	2.878	2	108.9385	2.878	2	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]N[5])(COO)(OH)(H)	O(CCHH)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]N[5])(COO)(OH)(H)	O(CCHH)(CCO)	111.0440	0.000	1	111.0440	0.000	1	111.0440	0.000	1	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	O(CH3)(CCO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	O(CH3)(CCO)	110.7190	0.000	1	110.7190	0.000	1	111.1337	0.985	3	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	O(CCHH)(CCO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	O(CCHH)(CCO)	110.4160	0.000	1	110.4160	0.000	1	111.1337	0.985	3	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	O(CCHH)(CCO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	O(CCHH)(CCO)	112.2660	0.000	1	112.2660	0.000	1	111.1337	0.985	3	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:O-2:H-1:	C[6]-4:C-3:	C(CC[5a]HO)(OC[6])(O)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	C(CC[5a]HO)(OC[6])(O)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	O(C[6]C[6]2H)(CCO)	110.7955	0.135	2	110.7955	0.018	2	110.7955	0.018	2	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6,6]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6,6]HO)(OC)(O)	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	O(CCHH)(CCO)	C(CC[6,6]HO)(OC)(O)	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	O(CCHH)(CCO)	113.1910	0.000	1	113.1910	0.000	1	113.1910	0.000	1	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-2:F-1:	C[6]-4:C-3:	C(CC[6a]CF)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(CN)(F)	O(C[6]C[6]2H)(CCO)	C(CC[6a]CF)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(CN)(F)	O(C[6]C[6]2H)(CCO)	106.9380	0.000	1	106.9380	0.000	1	106.9380	0.000	1	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCCH)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CCCH)(CCO)	110.0020	0.000	1	110.0020	0.000	1	110.9148	2.537	20	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CC[6a]CH)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CC[6a]CH)(CCO)	107.3650	0.000	1	107.3650	0.000	1	110.9148	2.537	20	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CH3)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(CH3)(CCO)	110.1535	3.829	2	110.1535	14.661	2	110.9148	2.537	20	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CC[6a]CH)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CC[6a]CH)(CCO)	111.0310	0.000	1	111.0310	0.000	1	110.9148	2.537	20	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CC[6a]HH)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CC[6a]HH)(CCO)	110.6500	0.000	1	110.6500	0.000	1	110.9148	2.537	20	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(CH3)(CCO)	111.7412	0.548	12	111.7412	0.300	12	110.9148	2.537	20	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OS)(H)	O(CH3)(CCO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OS)(H)	O(CH3)(CCO)	109.0230	0.460	2	109.0230	0.211	2	110.9148	2.537	20	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[5]-4:C-3:	C(CC[6a]HO)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[5]C[3,5]C[5]H)(CCO)	C(CC[6a]HO)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[5]C[3,5]C[5]H)(CCO)	109.6390	0.000	1	109.6390	0.000	1	110.2755	0.441	4	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[5]-4:C-3:	C(CC[6a]HO)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[5]C[5]2H)(CCO)	C(CC[6a]HO)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[5]C[5]2H)(CCO)	110.4877	0.626	3	110.4877	0.392	3	110.2755	0.441	4	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[6,6]-4:C-3:	C(CC[6a]HO)(OC[6,6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[6,6]C[3x6]2H)(CCO)	C(CC[6a]HO)(OC[6,6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[6,6]C[3x6]2H)(CCO)	107.7330	0.000	1	107.7330	0.000	1	107.7330	0.000	1	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:C-3:	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[6]C[6]2H)(CCO)	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	O(C[6]C[6]2H)(CCO)	108.8270	1.022	3	108.8270	1.044	3	109.5184	0.692	8	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:C-3:	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(C[6]C[6,6]C[6]H)(CCO)	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(C[6]C[6,6]C[6]H)(CCO)	109.7000	0.000	2	109.7000	0.000	2	109.5184	0.692	8	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:C-3:	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(C[6]C[6,6a]C[6]H)(CCO)	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	O(C[6]C[6,6a]C[6]H)(CCO)	110.0887	0.374	3	110.0887	0.140	3	109.5184	0.692	8	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CH3)(CCO)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	O(CH3)(CCO)	107.9700	0.000	1	107.9700	0.000	1	108.8660	1.606	2	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	O(CCHH)(CCO)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	O(CCHH)(CCO)	109.7620	0.000	1	109.7620	0.000	1	108.8660	1.606	2	110.8576	5.388	63	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:2:	4:3:	C-4:O-2:O-1:	C-3:C-3:N-2:N-2:	C-4:C-3:	C(CCNN)(OC)(O)	C(CC[6a]O)(COO)(NN)2	O(CC3)(CCO)	C(CCNN)(OC)(O)	C(CC[6a]O)(COO)(NN)2	O(CC3)(CCO)	107.1990	0.000	1	107.1990	0.000	1	107.1990	0.000	1	109.8867	1.787	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:2:	4:3:	C-4:O-2:O-1:	C-3:C-3:O-2:O-2:	C-4:C-3:	C(CCOO)(OC)(O)	C(COO)2(OH)2	O(CCHH)(CCO)	C(CCOO)(OC)(O)	C(COO)2(OH)2	O(CCHH)(CCO)	110.3233	0.143	4	110.3233	0.021	4	110.3233	0.021	4	109.8867	1.787	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:O-2:O-2:	C-4:C-3:	C(CC[6a]OO)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(OH)2	O(CCHH)(CCO)	C(CC[6a]OO)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(OH)2	O(CCHH)(CCO)	110.8280	0.000	1	110.8280	0.000	1	110.8280	0.000	1	109.8867	1.787	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:2:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:N[5]-3:S-2:C-3:	C-4:C-3:	C(CC[6a]N[5]S)(OC)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	O(CH3)(CCO)	C(CC[6a]N[5]S)(OC)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	O(CH3)(CCO)	109.8240	0.000	1	109.8240	0.000	1	109.8240	0.000	1	109.8240	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:1:	C-4:O-2:H-1:	C-3:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(H)	C(CHO)(COO)(NCH)(H)	O(CCH)(H)	C(CCHN)(OH)(H)	C(CHO)(COO)(NCH)(H)	O(CCH)(H)	111.5760	0.000	1	111.5760	0.000	1	111.5760	0.000	1	112.6812	7.894	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:1:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCH)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCH)(COO)(NHS)(H)	O(CCO)(H)	109.9870	0.000	1	109.9870	0.000	1	109.9870	0.000	1	112.6812	7.894	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)(H)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CCO)(H)	112.2645	1.334	2	112.2645	1.780	2	111.5883	2.255	4	112.6812	7.894	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-3:H-1:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCO)(H)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCO)(H)	110.9120	1.776	2	110.9120	3.155	2	111.5883	2.255	4	112.6812	7.894	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:H-1:	C(CC[6a]2H)(OH)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)(H)	C(CC[6a]2H)(OH)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCO)(H)	112.5210	0.000	1	112.5210	0.000	1	112.5210	0.000	1	112.6812	7.894	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-3:H-1:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CCO)(H)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CCO)(H)	111.4100	1.789	3	111.4100	3.199	3	111.4100	3.199	3	112.6812	7.894	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:H-1:	C(CN[5a]2H)(OH)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)(H)	C(CN[5a]2H)(OH)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCO)(H)	115.7175	3.389	4	115.7175	11.486	4	115.7175	11.486	4	112.6812	7.894	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CC[5a]C)(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CC[5a]C)(CCO)	110.1210	0.000	1	110.1210	0.000	1	110.1210	0.000	1	109.8517	0.322	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[5]-3:C-3:	C(CC[6a]2H)(OC[5])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(C[5]C[4,5]C[5])(CCO)	C(CC[6a]2H)(OC[5])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(C[5]C[4,5]C[5])(CCO)	110.2340	0.000	1	110.2340	0.000	1	110.2340	0.000	1	109.8517	0.322	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:	C(CC[6a]2H)(OC[6a])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(C[6a]C[6a]2)(CCO)	C(CC[6a]2H)(OC[6a])(O)	C(C[6a]C[6a]2)2(COO)(H)	O(C[6a]C[6a]2)(CCO)	109.2000	0.000	1	109.2000	0.000	1	109.2000	0.000	1	109.8517	0.322	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:H-1:	C[6a]-3:N[4]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]N[4]H)(OC)(H)	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	O(CH3)(CCH)	C(CC[6a]N[4]H)(OC)(H)	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	O(CH3)(CCH)	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:F-1:	C-4:C-3:	C(CCCF)(OC)(O)	C(CCC)(COO)2(F)	O(CH3)(CCO)	C(CCCF)(OC)(O)	C(CCC)(COO)2(F)	O(CH3)(CCO)	109.4620	0.222	2	109.4620	0.049	2	109.4620	0.049	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCC)(CCH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCC)(CCH)(COO)(H)	O(CCHH)(CCO)	109.8260	0.000	1	109.8260	0.000	1	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	O(CCHH)(CCO)	110.6660	0.506	2	110.6660	0.256	2	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCC)(COO)2(H)	O(CH3)(CCO)	110.3965	0.892	4	110.3965	0.795	4	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCH)2(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCH)2(COO)(H)	O(CCHH)(CCO)	108.8230	0.000	1	108.8230	0.000	1	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[3x6]O)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[3x6]O)(COO)2(H)	O(CH3)(CCO)	111.2960	0.717	2	111.2960	0.514	2	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5]S)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[5]S)(COO)2(H)	O(CCHH)(CCO)	109.6700	2.653	2	109.6700	7.039	2	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]C[4])(CNN)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C[4])(CNN)(COO)(H)	O(CCHH)(CCO)	109.7510	0.000	1	109.7510	0.000	1	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	O(CCHH)(CCO)	110.8435	0.183	2	110.8435	0.034	2	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]N)(CCN)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N)(CCN)(COO)(H)	O(CH3)(CCO)	110.8070	0.000	1	110.8070	0.000	1	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CClC)(CCH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CClC)(CCH)(COO)(H)	O(CCHH)(CCO)	113.2125	0.499	2	113.2125	0.249	2	110.6761	1.855	18	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCC)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCC)(COO)(NHS)(H)	O(CH3)(CCO)	110.8500	0.000	1	110.8500	0.000	1	110.5053	0.831	10	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCS)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCS)(COO)(NHS)(H)	O(CH3)(CCO)	108.7420	0.000	1	108.7420	0.000	1	110.5053	0.831	10	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(COO)2(NCS)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(COO)2(NCS)(H)	O(CCHH)(CCO)	111.2417	0.293	4	111.2417	0.086	4	110.5053	0.831	10	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(COO)2(NCS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(COO)2(NCS)(H)	O(CH3)(CCO)	110.1235	0.644	4	110.1235	0.415	4	110.5053	0.831	10	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C-3:N-3:N-3:H-1:	C-4:C-3:	C(CHNN)(OC)(O)	C(COO)(NCH)2(H)	O(CH3)(CCO)	C(CHNN)(OC)(O)	C(COO)(NCH)2(H)	O(CH3)(CCO)	110.5040	0.000	1	110.5040	0.000	1	110.5040	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5])(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5])(COO)2(H)	O(CH3)(CCO)	111.4000	0.110	2	111.4000	0.012	2	110.7480	1.021	9	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)2(H)	O(CH3)(CCO)	110.2790	0.065	2	110.2790	0.004	2	110.7480	1.021	9	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCH)(COO)(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCH)(COO)(H)	O(CCHH)(CCO)	111.4840	0.000	1	111.4840	0.000	1	110.7480	1.021	9	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(COO)2(H)	O(CH3)(CCO)	110.4725	1.416	4	110.4725	2.004	4	110.7480	1.021	9	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-3:N-3:C-3:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	110.6950	0.000	1	110.6950	0.000	1	110.6950	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	O(CCHH)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	O(CCHH)(CCO)	111.6490	0.953	2	111.6490	0.909	2	110.8925	1.874	24	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	O(CH3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	O(CH3)(CCO)	110.6740	1.947	4	110.6740	3.790	4	110.8925	1.874	24	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(COO)2(H)	O(CH3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(COO)2(H)	O(CH3)(CCO)	111.9020	0.955	2	111.9020	0.911	2	110.8925	1.874	24	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	O(CC3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	O(CC3)(CCO)	108.7670	1.205	2	108.7670	1.452	2	110.8925	1.874	24	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	O(CCHH)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	O(CCHH)(CCO)	111.1469	1.297	10	111.1469	1.683	10	110.8925	1.874	24	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)2(H)	O(CCHH)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)2(H)	O(CCHH)(CCO)	110.6550	0.100	4	110.6550	0.010	4	110.8925	1.874	24	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[5a]HN)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	O(CCHH)(CCO)	C(CC[5a]HN)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	O(CCHH)(CCO)	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:H-1:	C-4:C-3:	C(CC[5a]2H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	O(CCHH)(CCO)	C(CC[5a]2H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	O(CCHH)(CCO)	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	111.3600	0.000	1	111.3600	0.000	1	110.7470	0.752	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	O(CH3)(CCO)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	O(CH3)(CCO)	110.1340	0.000	1	110.1340	0.000	1	110.7470	0.752	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)2(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)2(H)	O(CH3)(CCO)	111.9545	2.163	2	111.9545	4.679	2	110.8198	2.717	5	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CNO)(COO)(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CNO)(COO)(H)	O(CCHH)(CCO)	110.8570	0.000	1	110.8570	0.000	1	110.8198	2.717	5	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(COO)2(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(COO)2(H)	O(CH3)(CCO)	109.6665	0.975	2	109.6665	0.951	2	110.8198	2.717	5	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2)(COO)(NHS)(H)	O(CCHH)(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2)(COO)(NHS)(H)	O(CCHH)(CCO)	110.1610	0.000	1	110.1610	0.000	1	110.1610	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	O(CH3)(CCO)	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	O(CH3)(CCO)	110.2030	0.000	1	110.2030	0.000	1	110.2030	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:F-1:	C-4:C-3:	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(COO)2(F)	O(CCHH)(CCO)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(COO)2(F)	O(CCHH)(CCO)	110.0190	0.383	2	110.0190	0.147	2	110.0190	0.147	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	O(CCHH)(CCO)	109.2870	0.000	1	109.2870	0.000	1	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)2(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)2(H)	O(CCHH)(CCO)	109.6870	1.015	2	109.6870	1.031	2	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	O(CCHH)(CCO)	110.3910	0.000	1	110.3910	0.000	1	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	O(CH3)(CCO)	112.1640	0.000	1	112.1640	0.000	1	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	O(CCCH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	O(CCCH)(CCO)	110.7650	0.000	1	110.7650	0.000	1	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNS)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNS)(COO)(H)	O(CH3)(CCO)	110.2520	0.000	1	110.2520	0.000	1	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	O(CCHH)(CCO)	110.4240	0.000	1	110.4240	0.000	1	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	O(CH3)(CCO)	111.0480	0.698	12	111.0480	0.487	12	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CC3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CC3)(CCO)	111.1930	0.901	2	111.1930	0.812	2	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CCHH)(CCO)	110.2138	0.906	14	110.2138	0.821	14	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	O(CH3)(CCO)	111.1153	1.235	24	111.1153	1.526	24	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)2(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)2(H)	O(CH3)(CCO)	110.6935	0.053	2	110.6935	0.003	2	110.7865	1.123	62	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	O(CH3)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	O(CH3)(CCO)	109.7570	0.000	1	109.7570	0.000	1	111.0577	1.252	13	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CC3)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CC3)(CCO)	109.4780	0.000	1	109.4780	0.000	1	111.0577	1.252	13	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CH3)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	O(CH3)(CCO)	111.9102	0.848	6	111.9102	0.719	6	111.0577	1.252	13	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHN)(H)	O(CCHH)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHN)(H)	O(CCHH)(CCO)	110.9187	0.746	3	110.9187	0.557	3	111.0577	1.252	13	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCHH)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	O(CCHH)(CCO)	110.1490	0.228	2	110.1490	0.052	2	111.0577	1.252	13	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	O(CH3)(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	O(CH3)(CCO)	110.7700	0.000	1	110.7700	0.000	1	110.7700	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	O(CCCH)(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	O(CCCH)(CCO)	110.9583	0.249	3	110.9583	0.062	3	110.9093	0.836	12	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	O(CH3)(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	O(CH3)(CCO)	110.8350	0.000	1	110.8350	0.000	1	110.9093	0.836	12	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCCH)(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCCH)(CCO)	112.0790	0.000	1	112.0790	0.000	1	110.9093	0.836	12	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCHH)(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CCHH)(CCO)	111.2170	1.670	3	111.2170	2.789	3	110.9093	0.836	12	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CH3)(CCO)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	O(CH3)(CCO)	110.3680	0.467	4	110.3680	0.218	4	110.9093	0.836	12	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CC3)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	O(CC3)(CCO)	111.1510	0.000	1	111.1510	0.000	1	110.7825	0.142	4	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	110.6597	0.349	3	110.6597	0.122	3	110.7825	0.142	4	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:N[6]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]N[6]H)(OC)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]N[6]H)(OC)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	O(CCHH)(CCO)	109.2015	0.170	2	109.2015	0.029	2	109.2015	0.029	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(COO)2(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(COO)2(H)	O(CH3)(CCO)	110.5715	0.265	2	110.5715	0.070	2	110.5715	0.070	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-3:N-3:H-1:	C-4:C-3:	C(CHNN)(OC)(O)	C(NC[6a]H)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CHNN)(OC)(O)	C(NC[6a]H)(COO)(NCH)(H)	O(CCHH)(CCO)	111.3080	0.000	1	111.3080	0.000	1	111.3080	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:N-3:C-3:H-1:	C-4:C-3:	C(CN[5]HN)(OC)(O)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	O(CH3)(CCO)	C(CN[5]HN)(OC)(O)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	O(CH3)(CCO)	111.1090	0.461	2	111.1090	0.213	2	111.1090	0.213	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-3:C-3:H-1:	C-4:C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	O(CH3)(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)2(H)	O(CH3)(CCO)	109.4305	0.721	2	109.4305	0.519	2	109.4305	0.519	2	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:N[5a]-3:C-3:H-1:	C-4:C-3:	C(CN[5a]2H)(OC)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCHH)(CCO)	C(CN[5a]2H)(OC)(O)	C(N[5a]C[5a]N[5a])2(COO)(H)	O(CCHH)(CCO)	108.5590	0.000	1	108.5590	0.000	1	108.5590	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-3:C-3:H-1:	C-4:C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CHH)(COO)(H)	O(CH3)(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CHH)(COO)(H)	O(CH3)(CCO)	112.0650	0.000	1	112.0650	0.000	1	112.0650	0.000	1	110.7327	1.254	182	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:H-1:	C(CC[6a]2O)(OH)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)(H)	C(CC[6a]2O)(OH)(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(CCO)(H)	118.8190	0.000	1	118.8190	0.000	1	118.8190	0.000	1	118.8190	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	3:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	N[6]-3:C-3:	C(CC[6a]2O)(ON[6])(O)	C(C[6a]C[6a]2)2(COO)(OO)	O(N[6]C[6]2)(CCO)	C(CC[6a]2O)(ON[6])(O)	C(C[6a]C[6a]2)2(COO)(OO)	O(N[6]C[6]2)(CCO)	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:C-2:	C-4:C-3:	C(CC3)(OC)(O)	C(CCC)(COO)2(CC)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CCC)(COO)2(CC)	O(CCHH)(CCO)	109.8730	0.201	2	109.8730	0.040	2	109.8730	0.040	2	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCH)2(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCH)2(COO)(OH)	O(CH3)(CCO)	111.4280	0.000	1	111.4280	0.000	1	112.6930	1.541	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6]C)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6]C)(CCH)(COO)(OH)	O(CH3)(CCO)	112.7420	0.000	1	112.7420	0.000	1	112.6930	1.541	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C-3:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]C)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]C)(CCH)(COO)(OH)	O(CH3)(CCO)	113.9090	0.000	1	113.9090	0.000	1	112.6930	1.541	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[5]-3:C-3:C-3:O-2:	C-4:C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	O(CCHH)(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)(OH)	O(CCHH)(CCO)	112.3320	0.000	1	112.3320	0.000	1	112.3320	0.000	1	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:C-3:O-2:	C-4:C-3:	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	O(CCCH)(CCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	O(CCCH)(CCO)	113.1120	1.014	2	113.1120	1.028	2	113.1120	1.028	2	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-3:N-3:O-2:	C-4:C-3:	C(CC[5a]NO)(OC)(O)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CH3)(CCO)	C(CC[5a]NO)(OC)(O)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CH3)(CCO)	111.2970	0.000	1	111.2970	0.000	1	111.2970	0.000	1	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:C-2:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	O(CC3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	O(CC3)(CCO)	109.7320	0.000	1	109.7320	0.000	1	109.7320	0.000	1	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	O(CH3)(CCO)	110.3870	0.000	1	110.3870	0.000	1	111.5543	2.230	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	O(CCHH)(CCO)	113.2370	0.000	1	113.2370	0.000	1	111.5543	2.230	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	O(CC3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	O(CC3)(CCO)	111.0390	0.000	1	111.0390	0.000	1	111.5543	2.230	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:C-2:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	O(CCHH)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	O(CCHH)(CCO)	109.8755	0.097	2	109.8755	0.009	2	109.6543	0.151	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:N-3:C-2:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	O(CCHH)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	O(CCHH)(CCO)	109.2120	0.000	1	109.2120	0.000	1	109.6543	0.151	3	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-3:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	O(CCHH)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	O(CCHH)(CCO)	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-4:C-3:	C(CC[6a]2O)(OC)(O)	C(C[6a]C[6a]2)2(COO)(OC)	O(CH3)(CCO)	C(CC[6a]2O)(OC)(O)	C(C[6a]C[6a]2)2(COO)(OC)	O(CH3)(CCO)	111.0860	0.000	1	111.0860	0.000	1	111.0860	0.000	1	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6]-4:C-3:	C(CC[6a]2O)(OC[6])(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(C[6]C[6]2H)(CCO)	C(CC[6a]2O)(OC[6])(O)	C(C[6a]C[6a]2)2(COO)(OH)	O(C[6]C[6]2H)(CCO)	110.0453	1.234	13	110.0453	1.524	13	110.0453	1.524	13	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-3:C-2:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	O(CC3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	O(CC3)(CCO)	108.4660	0.000	1	108.4660	0.000	1	108.4660	0.000	1	110.7151	2.363	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(CC[6a]3)(OH)(O)	C(C[6a]C[6a]2)3(COO)	O(CCO)(H)	C(CC[6a]3)(OH)(O)	C(C[6a]C[6a]2)3(COO)	O(CCO)(H)	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-3:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	O(CH3)(CCO)	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	110.3477	1.506	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:N-3:	C-4:C-3:	C(CC[6a]2N)(OC)(O)	C(C[6a]C[6a]2)2(COO)(NCH)	O(CCHH)(CCO)	C(CC[6a]2N)(OC)(O)	C(C[6a]C[6a]2)2(COO)(NCH)	O(CCHH)(CCO)	109.6580	0.397	2	109.6580	0.158	2	109.6580	0.158	2	110.3477	1.506	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:H-1:	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCO)(H)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCO)(H)	113.5185	0.704	2	113.5185	0.495	2	113.7506	4.238	5	113.7506	4.238	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:H-1:	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	O(CCO)(H)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	O(CCO)(H)	117.1990	0.000	1	117.1990	0.000	1	113.7506	4.238	5	113.7506	4.238	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:H-1:	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CH3)(COO)	O(CCO)(H)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CH3)(COO)	O(CCO)(H)	112.2585	0.081	2	112.2585	0.007	2	113.7506	4.238	5	113.7506	4.238	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	O(CH3)(CCO)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	O(CH3)(CCO)	110.0050	0.000	1	110.0050	0.000	1	111.4908	1.862	5	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	O(CC3)(CCO)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	O(CC3)(CCO)	110.1810	0.000	1	110.1810	0.000	1	111.4908	1.862	5	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	O(CH3)(CCO)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	O(CH3)(CCO)	112.3270	0.929	2	112.3270	0.863	2	111.4908	1.862	5	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	O(CH3)(CCO)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	O(CH3)(CCO)	112.6140	0.000	1	112.6140	0.000	1	111.4908	1.862	5	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	O(CH3)(CCO)	111.7930	0.000	1	111.7930	0.000	1	111.2754	0.283	8	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	O(CH3)(CCO)	111.3652	0.331	6	111.3652	0.109	6	111.2754	0.283	8	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	O(CCHH)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	O(CCHH)(CCO)	110.2190	0.000	1	110.2190	0.000	1	111.2754	0.283	8	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-4:C-3:	C(CC[6a]2C)(OC)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCHH)(CCO)	C(CC[6a]2C)(OC)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	O(CCHH)(CCO)	110.1590	0.000	1	110.1590	0.000	1	110.1590	0.000	1	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6]-4:C-3:	C(CC[6a]2C)(OC[6])(O)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	O(C[6]C[6]2H)(CCO)	C(CC[6a]2C)(OC[6])(O)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	O(C[6]C[6]2H)(CCO)	111.4500	0.000	1	111.4500	0.000	1	111.4500	0.000	1	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-4:C-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	O(CH3)(CCO)	115.7290	0.000	1	115.7290	0.000	1	113.7320	7.976	2	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:3:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-3:C-4:C-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	O(CH3)(CCO)	111.7350	0.000	1	111.7350	0.000	1	113.7320	7.976	2	111.5724	1.843	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:2:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:S-2:C-3:	C-4:C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	O(CH3)(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	O(CH3)(CCO)	112.9670	1.611	2	112.9670	2.595	2	112.4260	2.175	3	112.4260	2.175	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:2:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:S-2:C-3:	C-4:C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	O(CH3)(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	O(CH3)(CCO)	111.3440	0.000	1	111.3440	0.000	1	112.4260	2.175	3	112.4260	2.175	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[5a]CH)(OH)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CCO)(H)	C(CC[5a]CH)(OH)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CCO)(H)	117.2180	0.000	1	117.2180	0.000	1	117.2180	0.000	1	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6]-3:N-4:C-3:H-1:	C-3:H-1:	C(CC[6]HN)(OH)(O)	C(C[6]C[6]2)(NCHH)(COO)(H)	O(CCO)(H)	C(CC[6]HN)(OH)(O)	C(C[6]C[6]2)(NCHH)(COO)(H)	O(CCO)(H)	111.9075	0.248	2	111.9075	0.062	2	111.9075	0.062	2	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	O(CCO)(H)	112.8830	0.000	1	112.8830	0.000	1	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCO)(H)	114.4200	0.000	1	114.4200	0.000	1	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCO)(H)	113.2575	1.585	24	113.2575	2.513	24	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CCO)(H)	111.0350	0.000	1	111.0350	0.000	1	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CCO)(H)	113.8220	0.000	1	113.8220	0.000	1	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CCO)(H)	113.9268	3.010	5	113.9268	9.058	5	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCO)(H)	115.3530	1.482	2	115.3530	2.197	2	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CCO)(H)	111.0450	0.000	1	111.0450	0.000	1	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCO)(H)	113.2190	0.000	1	113.2190	0.000	1	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)(H)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)(H)	113.2468	1.096	61	113.2468	1.201	61	113.2959	1.967	98	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:H-1:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NCHH)(COO)(H)	O(CCO)(H)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NCHH)(COO)(H)	O(CCO)(H)	111.7790	0.000	1	111.7790	0.000	1	110.9800	1.446	12	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-3:H-1:	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)(H)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCO)(H)	110.9074	1.233	11	110.9074	1.521	11	110.9800	1.446	12	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NC[5]H)(CCCH)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NC[5]H)(CCCH)(COO)(H)	O(CCO)(H)	109.5820	0.165	2	109.5820	0.027	2	111.4628	2.805	10	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NC[5]H)(CH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NC[5]H)(CH3)(COO)(H)	O(CCO)(H)	111.1240	0.000	1	111.1240	0.000	1	111.4628	2.805	10	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCO)(H)	110.5965	0.302	2	110.5965	0.091	2	111.4628	2.805	10	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CCO)(H)	111.7887	0.849	3	111.7887	0.720	3	111.4628	2.805	10	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCO)(H)	112.6880	0.000	1	112.6880	0.000	1	111.4628	2.805	10	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NC[6a]H)(CHHO)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NC[6a]H)(CHHO)(COO)(H)	O(CCO)(H)	115.0930	0.000	1	115.0930	0.000	1	111.4628	2.805	10	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CCO)(H)	111.5523	0.933	4	111.5523	0.871	4	112.1323	2.835	22	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CCO)(H)	112.9670	3.202	4	112.9670	10.254	4	112.1323	2.835	22	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHO)(COO)(H)	O(CCO)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CCHO)(COO)(H)	O(CCO)(H)	111.4530	2.587	2	111.4530	6.690	2	112.1323	2.835	22	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	O(CCO)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[5a]HH)(COO)(H)	O(CCO)(H)	113.5950	0.000	1	113.5950	0.000	1	112.1323	2.835	22	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCO)(H)	111.6261	0.982	7	111.6261	0.964	7	112.1323	2.835	22	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCO)(H)	C(CN[5]CH)(OH)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCO)(H)	112.7375	1.039	4	112.7375	1.079	4	112.1323	2.835	22	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[5a]CH)(OH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	O(CCO)(H)	C(CN[5a]CH)(OH)(O)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	O(CCO)(H)	110.5300	0.000	1	110.5300	0.000	1	110.5300	0.000	1	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:C-1:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CCO)(C)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CCO)(C)	111.0940	0.000	1	111.0940	0.000	1	111.0940	0.000	1	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[6]CH)(OH)(O)	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	O(CCO)(H)	C(CN[6]CH)(OH)(O)	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	O(CCO)(H)	118.4550	0.000	1	118.4550	0.000	1	113.1033	5.616	12	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)(H)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCO)(H)	114.9690	0.000	1	114.9690	0.000	1	113.1033	5.616	12	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	O(CCO)(H)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	O(CCO)(H)	111.8545	1.250	8	111.8545	1.563	8	113.1033	5.616	12	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CH3)(COO)(H)	O(CCO)(H)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CH3)(COO)(H)	O(CCO)(H)	114.4900	1.546	2	114.4900	2.389	2	113.1033	5.616	12	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:1:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-3:H-1:	C(CN[6a]CH)(OH)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)(H)	C(CN[6a]CH)(OH)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CCO)(H)	111.2880	0.000	1	111.2880	0.000	1	111.2880	0.000	1	112.7968	3.003	160	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:B-4:C-3:H-1:	C[6a]-3:C-3:	C(CC[6a]BH)(OC[6a])(O)	C(C[6a]C[6a]2)(BHHP)(COO)(H)	O(C[6a]C[6a]2)(CCO)	C(CC[6a]BH)(OC[6a])(O)	C(C[6a]C[6a]2)(BHHP)(COO)(H)	O(C[6a]C[6a]2)(CCO)	109.9200	0.000	1	109.9200	0.000	1	109.9200	0.000	1	109.9862	0.663	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CC[5a]C)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CC[5a]C)(CCO)	109.2820	0.000	1	109.2820	0.000	1	109.2820	0.000	1	109.9862	0.663	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-3:C-3:	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(C[5]C[5,5]C[5])(CCO)	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(C[5]C[5,5]C[5])(CCO)	109.6000	0.000	1	109.6000	0.000	1	109.6000	0.000	1	109.9862	0.663	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	3:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-3:	C(CC[6a]CH)(OC[6a])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[6a]C[6a]2)(CCO)	C(CC[6a]CH)(OC[6a])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[6a]C[6a]2)(CCO)	111.1430	0.000	1	111.1430	0.000	1	111.1430	0.000	1	109.9862	0.663	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5]H)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[5]H)(CH3)(COO)(H)	O(CH3)(CCO)	111.5360	0.000	2	111.5360	0.000	2	111.9251	1.143	13	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]C)(CHOO)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]C)(CHOO)(COO)(H)	O(CH3)(CCO)	113.4160	0.000	1	113.4160	0.000	1	111.9251	1.143	13	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6]O)(CH3)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[6]O)(CH3)(COO)(H)	O(CC3)(CCO)	110.6460	0.000	1	110.6460	0.000	1	111.9251	1.143	13	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]C)(CHNO)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C)(CHNO)(COO)(H)	O(CH3)(CCO)	109.6290	0.000	1	109.6290	0.000	1	111.9251	1.143	13	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]O)(CCCH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]O)(CCCH)(COO)(H)	O(CCHH)(CCO)	112.2829	0.682	8	112.2829	0.466	8	111.9251	1.143	13	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2)(CCCH)(COO)(H)	O(CH3)(CCO)	109.9600	0.000	1	109.9600	0.000	1	110.0045	0.004	2	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5])(CCHN)(COO)(H)	O(CC3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5])(CCHN)(COO)(H)	O(CC3)(CCO)	110.0490	0.000	1	110.0490	0.000	1	110.0045	0.004	2	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:F-1:	C-4:C-3:	C(CC[5a]CF)(OC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	O(CH3)(CCO)	C(CC[5a]CF)(OC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	O(CH3)(CCO)	110.9280	1.157	2	110.9280	1.338	2	110.9280	1.338	2	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	O(CH3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	O(CH3)(CCO)	111.1630	0.000	1	111.1630	0.000	1	111.2573	6.438	10	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	O(CH3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	O(CH3)(CCO)	110.6080	0.000	1	110.6080	0.000	1	111.2573	6.438	10	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	O(CC3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	O(CC3)(CCO)	110.1200	0.000	1	110.1200	0.000	1	111.2573	6.438	10	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	O(CH3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	O(CH3)(CCO)	111.9975	1.850	2	111.9975	3.424	2	111.2573	6.438	10	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	O(CC3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	O(CC3)(CCO)	110.7320	0.000	1	110.7320	0.000	1	111.2573	6.438	10	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	111.5000	0.482	2	111.5000	0.233	2	111.2573	6.438	10	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CH3)(CCO)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	O(CH3)(CCO)	111.4775	7.140	2	111.4775	50.975	2	111.2573	6.438	10	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:H-1:	C[5]-4:C-3:	C(CC[5a]CH)(OC[5])(O)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	O(C[5]C[5]2H)(CCO)	C(CC[5a]CH)(OC[5])(O)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	O(C[5]C[5]2H)(CCO)	111.5240	0.000	1	111.5240	0.000	1	111.5240	0.000	1	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	O(CH3)(CCO)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	O(CH3)(CCO)	109.7970	0.083	2	109.7970	0.007	2	109.7590	0.008	3	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	O(CCHH)(CCO)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	O(CCHH)(CCO)	109.6830	0.000	1	109.6830	0.000	1	109.7590	0.008	3	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CF3)(COO)(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2)(CF3)(COO)(H)	O(CCHH)(CCO)	109.8940	0.000	1	109.8940	0.000	1	109.8245	0.010	2	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]N[5,6]C[6])(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	109.7550	0.000	1	109.7550	0.000	1	109.8245	0.010	2	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:F-1:	C-4:C-3:	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	O(CH3)(CCO)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	O(CH3)(CCO)	112.1420	0.911	2	112.1420	0.829	2	111.0730	3.843	3	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:F-1:	C-4:C-3:	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(F)	O(CCHH)(CCO)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(F)	O(CCHH)(CCO)	108.9350	0.000	1	108.9350	0.000	1	111.0730	3.843	3	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	O(CCHH)(CCO)	110.9825	0.244	2	110.9825	0.060	2	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CCHH)(CCO)	110.5907	0.692	6	110.5907	0.479	6	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CC[6a]CH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	O(CC[6a]CH)(CCO)	110.6860	0.000	1	110.6860	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	O(CCHH)(CCO)	110.0420	0.000	1	110.0420	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	O(CC[6a]HH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	O(CC[6a]HH)(CCO)	112.7145	0.780	2	112.7145	0.608	2	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CCHH)(CCO)	112.9772	3.669	5	112.9772	13.465	5	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	O(CH3)(CCO)	110.8063	0.746	4	110.8063	0.557	4	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	O(CH3)(CCO)	110.9153	0.430	4	110.9153	0.185	4	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	O(CH3)(CCO)	110.6855	0.752	2	110.6855	0.565	2	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	O(CH3)(CCO)	111.5234	1.724	5	111.5234	2.972	5	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	O(CH3)(CCO)	108.7060	0.000	1	108.7060	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	111.2690	2.872	4	111.2690	8.247	4	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	O(CH3)(CCO)	111.1560	0.286	2	111.1560	0.082	2	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	O(CCHH)(CCO)	110.9110	0.000	1	110.9110	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(H)	O(CH3)(CCO)	109.8290	0.000	1	109.8290	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CCHH)(CCO)	111.1375	0.997	11	111.1375	0.993	11	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CC[6]HH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CC[6]HH)(CCO)	110.9290	0.000	1	110.9290	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CC[6a]CH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CC[6a]CH)(CCO)	112.4520	0.000	1	112.4520	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(CH3)(CCO)	112.4390	0.000	1	112.4390	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	O(CC3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	O(CC3)(CCO)	110.9225	0.477	2	110.9225	0.228	2	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	O(CH3)(CCO)	111.7650	0.000	1	111.7650	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	O(CCHH)(CCO)	110.7820	0.250	2	110.7820	0.063	2	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	O(CH3)(CCO)	111.3300	0.000	1	111.3300	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	O(CH3)(CCO)	110.7150	0.000	1	110.7150	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	O(CH3)(CCO)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	O(CH3)(CCO)	110.9560	0.000	1	110.9560	0.000	1	111.2027	2.347	63	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C[5,6]-4:C-3:	C(CC[6a]CH)(OC[5,6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[5,6]C[5,5,6]C[5,6]H)(CCO)	C(CC[6a]CH)(OC[5,6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[5,6]C[5,5,6]C[5,6]H)(CCO)	111.6410	0.000	1	111.6410	0.000	1	111.6410	0.000	1	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C[5]-4:C-3:	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	O(C[5]C[5]2H)(CCO)	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	O(C[5]C[5]2H)(CCO)	110.8780	0.000	1	110.8780	0.000	1	110.8780	0.000	1	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-3:	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[6]C[6]2H)(CCO)	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	O(C[6]C[6]2H)(CCO)	111.2070	0.315	2	111.2070	0.099	2	111.4234	0.150	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C[6]-4:C-3:	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	O(C[6]C[6]2H)(CCO)	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	O(C[6]C[6]2H)(CCO)	111.5677	0.415	3	111.5677	0.173	3	111.4234	0.150	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	O(CCHH)(CCO)	112.2235	0.064	2	112.2235	0.004	2	110.8332	1.670	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	O(CH3)(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	O(CH3)(CCO)	110.0160	0.399	2	110.0160	0.159	2	110.8332	1.670	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	O(CCHH)(CCO)	109.6870	0.000	1	109.6870	0.000	1	110.8332	1.670	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-3:	C(CC[6a]C[6]H)(OC)(O)	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]C[6]H)(OC)(O)	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	O(CCHH)(CCO)	112.4380	0.000	1	112.4380	0.000	1	112.4380	0.000	1	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCCH)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CCCH)(CCO)	109.9880	0.000	1	109.9880	0.000	1	110.5210	0.658	4	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CH3)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	O(CH3)(CCO)	109.6970	0.000	1	109.6970	0.000	1	110.5210	0.658	4	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:N-4:C-3:H-1:	C-4:C-3:	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	O(CH3)(CCO)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	O(CH3)(CCO)	111.1995	0.301	2	111.1995	0.090	2	110.5210	0.658	4	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	C[6a]-3:P-4:C-3:H-1:	C-4:C-3:	C(CC[6a]HP)(OC)(O)	C(C[6a]C[6a]2)(PO3)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]HP)(OC)(O)	C(C[6a]C[6a]2)(PO3)(COO)(H)	O(CCHH)(CCO)	109.5780	0.000	1	109.5780	0.000	1	109.5780	0.000	1	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6]H)(CHHN)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NC[6]H)(CHHN)(COO)(H)	O(CH3)(CCO)	112.4820	0.000	1	112.4820	0.000	1	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6a]C)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NC[6a]C)(CH3)(COO)(H)	O(CH3)(CCO)	110.4955	0.214	2	110.4955	0.046	2	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCCH)(COO)(H)	O(CCHH)(CCO)	111.9700	0.000	1	111.9700	0.000	1	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHH)(COO)(H)	O(CH3)(CCO)	111.3720	1.209	2	111.3720	1.462	2	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CCHH)(CCO)	110.0890	0.000	1	110.0890	0.000	1	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NC[6a]H)(CCHO)(COO)(H)	O(CH3)(CCO)	111.0230	0.000	1	111.0230	0.000	1	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NCrH)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NCrH)(CH3)(COO)(H)	O(CH3)(CCO)	109.9055	0.029	2	109.9055	0.001	2	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NPdS)(CC3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NPdS)(CC3)(COO)(H)	O(CH3)(CCO)	110.2340	0.000	2	110.2340	0.000	2	110.7982	0.849	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:F-1:	C-4:C-3:	C(CN[5]CF)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(F)	O(CH3)(CCO)	C(CN[5]CF)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(F)	O(CH3)(CCO)	109.8860	0.000	1	109.8860	0.000	1	109.8860	0.000	1	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CCHH)(COO)(H)	O(CH3)(CCO)	110.5730	0.000	1	110.5730	0.000	1	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	O(CCHH)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CC[6a]C[5]H)(COO)(H)	O(CCHH)(CCO)	111.3950	0.000	1	111.3950	0.000	1	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	O(CCHH)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5,6a]C[5])(CH3)(COO)(H)	O(CCHH)(CCO)	110.2685	0.431	2	110.2685	0.185	2	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCCH)(COO)(H)	O(CH3)(CCO)	111.0907	0.206	3	111.0907	0.043	3	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHH)(COO)(H)	O(CH3)(CCO)	110.7223	0.686	4	110.7223	0.470	4	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHS)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CCHS)(COO)(H)	O(CH3)(CCO)	110.8370	0.000	1	110.8370	0.000	1	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	O(CCHH)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	O(CCHH)(CCO)	111.1120	0.000	1	111.1120	0.000	1	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	O(CH3)(CCO)	111.0863	0.930	4	111.0863	0.866	4	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	112.2610	0.000	1	112.2610	0.000	1	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(COO)(H)	O(CH3)(CCO)	111.3052	0.909	5	111.3052	0.826	5	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCHH)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CH3)(COO)(H)	O(CCHH)(CCO)	108.2060	0.000	1	108.2060	0.000	1	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CHHS)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]2)(CHHS)(COO)(H)	O(CH3)(CCO)	112.5440	0.000	1	112.5440	0.000	1	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(OC)(O)	C(N[5]C[5]S[5])(CCCH)(COO)(H)	O(CH3)(CCO)	C(CN[5]CH)(OC)(O)	C(N[5]C[5]S[5])(CCCH)(COO)(H)	O(CH3)(CCO)	108.7715	0.105	2	108.7715	0.011	2	110.8163	1.180	27	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	O(CH3)(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	O(CH3)(CCO)	110.6940	1.160	2	110.6940	1.345	2	111.1583	1.878	6	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	O(CCHH)(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	O(CCHH)(CCO)	111.2840	0.000	1	111.2840	0.000	1	111.1583	1.878	6	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]2)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]2)(CCHH)(COO)(H)	O(CH3)(CCO)	112.3465	1.517	2	112.3465	2.301	2	111.1583	1.878	6	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	O(CH3)(CCO)	C(CN[5a]CH)(OC)(O)	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	O(CH3)(CCO)	109.5850	0.000	1	109.5850	0.000	1	111.1583	1.878	6	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CC3)(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CC3)(CCO)	109.4360	0.000	1	109.4360	0.000	1	111.0448	1.585	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	O(CH3)(CCO)	111.3006	0.801	5	111.3006	0.641	5	111.0448	1.585	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCHH)(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	O(CCHH)(CCO)	112.2103	0.875	3	112.2103	0.766	3	111.0448	1.585	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	O(CH3)(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	O(CH3)(CCO)	109.1180	0.000	1	109.1180	0.000	1	111.0448	1.585	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	109.4600	0.000	1	109.4600	0.000	1	111.0448	1.585	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	O(CH3)(CCO)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	O(CH3)(CCO)	111.3890	0.000	1	111.3890	0.000	1	111.0448	1.585	12	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	O(CH3)(CCO)	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[5a]HH)(COO)(H)	O(CH3)(CCO)	110.9315	0.605	2	110.9315	0.366	2	110.9854	0.353	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CH3)(CCO)	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CC[6a]HH)(COO)(H)	O(CH3)(CCO)	110.7810	0.832	2	110.7810	0.691	2	110.9854	0.353	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	N[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CH3)(CCO)	C(CN[6a]CH)(OC)(O)	C(N[6a]C[6a]2)(CH3)(COO)(H)	O(CH3)(CCO)	111.5020	0.000	1	111.5020	0.000	1	110.9854	0.353	5	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	O[4]-3:C-4:C-3:H-1:	C-4:C-3:	C(CO[4]CH)(OC)(O)	C(O[4]Ga[4]2)(CH3)(COO)(H)	O(CH3)(CCO)	C(CO[4]CH)(OC)(O)	C(O[4]Ga[4]2)(CH3)(COO)(H)	O(CH3)(CCO)	112.8425	0.261	2	112.8425	0.068	2	113.2048	0.891	4	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:1:	4:3:	C-4:O-2:O-1:	O[4]-3:C-4:C-3:H-1:	C-4:C-3:	C(CO[4]CH)(OC)(O)	C(O[4]In[4]2)(CH3)(COO)(H)	O(CH3)(CCO)	C(CO[4]CH)(OC)(O)	C(O[4]In[4]2)(CH3)(COO)(H)	O(CH3)(CCO)	113.5670	1.442	2	113.5670	2.081	2	113.2048	0.891	4	111.1171	1.949	184	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:1:	C-4:O-2:H-1:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:	C(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	O(CCH)(H)	C(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	O(CCH)(H)	114.1430	0.000	1	114.1430	0.000	1	114.1430	0.000	1	113.7278	2.568	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)(H)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCO)(H)	111.9970	0.000	1	111.9970	0.000	1	113.6289	3.787	7	113.7278	2.568	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CCO)(H)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CCO)(H)	112.7030	0.000	1	112.7030	0.000	1	113.6289	3.787	7	113.7278	2.568	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)(H)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCO)(H)	112.7485	0.258	2	112.7485	0.067	2	113.6289	3.787	7	113.7278	2.568	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	O(CCO)(H)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	O(CCO)(H)	116.4430	0.175	2	116.4430	0.031	2	113.6289	3.787	7	113.7278	2.568	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:H-1:	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CCO)(H)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CCO)(H)	112.3190	0.000	1	112.3190	0.000	1	113.6289	3.787	7	113.7278	2.568	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	3:1:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:O-2:	C-3:H-1:	C(CC[6a]C[5]O)(OH)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CCO)(H)	C(CC[6a]C[5]O)(OH)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CCO)(H)	113.8665	0.337	2	113.8665	0.114	2	113.8665	0.114	2	113.7278	2.568	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6]O)(CH3)(COO)(OH)	O(CH3)(CCO)	111.4525	1.828	2	111.4525	3.341	2	111.4525	3.341	2	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	O(CCHH)(CCO)	111.9150	0.000	1	111.9150	0.000	1	113.1460	1.612	3	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	O(CCHH)(CCO)	113.7615	0.975	2	113.7615	0.951	2	113.1460	1.612	3	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[5a]-3:C[5]-4:C-3:O-2:	C-4:C-3:	C(CC[5a]C[5]O)(OC)(O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	O(CCHH)(CCO)	C(CC[5a]C[5]O)(OC)(O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	O(CCHH)(CCO)	112.3030	0.000	1	112.3030	0.000	1	112.3030	0.000	1	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-2:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	O(CC3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	O(CC3)(CCO)	110.4330	0.000	1	110.4330	0.000	1	110.4330	0.000	1	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-2:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	O(CH3)(CCO)	110.4480	1.206	2	110.4480	1.455	2	110.0483	1.207	3	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-2:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	O(CH3)(CCO)	109.2490	0.000	1	109.2490	0.000	1	110.0483	1.207	3	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(CCHH)(CCO)	110.4810	0.000	1	110.4810	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	O(CH3)(CCO)	112.3340	0.000	1	112.3340	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	O(CH3)(CCO)	112.4990	0.000	1	112.4990	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	O(CH3)(CCO)	110.9257	0.591	4	110.9257	0.349	4	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	O(CH3)(CCO)	111.9120	0.000	1	111.9120	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	O(CC3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	O(CC3)(CCO)	111.1730	0.622	2	111.1730	0.387	2	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	O(CH3)(CCO)	112.1370	0.000	1	112.1370	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	O(CH3)(CCO)	111.7060	0.000	1	111.7060	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	O(CC[6a]HH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	O(CC[6a]HH)(CCO)	111.3957	0.307	3	111.3957	0.095	3	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	O(CH3)(CCO)	111.7720	0.000	1	111.7720	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	O(CH3)(CCO)	112.4040	0.000	1	112.4040	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	O(CCHH)(CCO)	109.6080	0.000	1	109.6080	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	O(CH3)(CCO)	112.7855	0.162	2	112.7855	0.026	2	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(CCHH)(CCO)	112.7400	1.387	2	112.7400	1.925	2	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	O(CC[6a]HH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	O(CC[6a]HH)(CCO)	110.6520	0.000	1	110.6520	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	O(CH3)(CCO)	111.6655	0.749	2	111.6655	0.561	2	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	O(CCHH)(CCO)	110.5580	0.000	1	110.5580	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	O(CH3)(CCO)	110.1440	0.000	1	110.1440	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCCH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CCCH)(CCO)	110.3567	0.746	3	110.3567	0.557	3	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CC[3,5]HH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CC[3,5]HH)(CCO)	111.1530	0.000	1	111.1530	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CC[5]CH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CC[5]CH)(CCO)	110.4220	0.000	1	110.4220	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CC[6]CH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(CC[6]CH)(CCO)	113.4180	0.000	1	113.4180	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	O(CCHH)(CCO)	114.2110	0.000	1	114.2110	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	O(CCHH)(CCO)	110.4520	0.000	1	110.4520	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	O(CH3)(CCO)	111.7200	0.000	1	111.7200	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CCCH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CCCH)(CCO)	110.3840	0.000	1	110.3840	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CCHH)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CCHH)(CCO)	111.2630	0.000	1	111.2630	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	O(CH3)(CCO)	113.0580	0.000	1	113.0580	0.000	1	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	O(CH3)(CCO)	109.8960	1.174	2	109.8960	1.378	2	111.4090	1.295	41	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[5,6]-4:C-3:	C(CC[6a]CO)(OC[5,6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[5,6]C[5,5,6]C[5,6]H)(CCO)	C(CC[6a]CO)(OC[5,6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[5,6]C[5,5,6]C[5,6]H)(CCO)	109.8010	0.000	1	109.8010	0.000	1	109.8010	0.000	1	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[5]-4:C-3:	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[5]C[5,6,6]O[5]H)(CCO)	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[5]C[5,6,6]O[5]H)(CCO)	111.6370	0.000	1	111.6370	0.000	1	111.3390	0.178	2	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[5]-4:C-3:	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[5]C[5]O[5]H)(CCO)	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[5]C[5]O[5]H)(CCO)	111.0410	0.000	1	111.0410	0.000	1	111.3390	0.178	2	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[6]-4:C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(C[6]C[6]2H)(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	O(C[6]C[6]2H)(CCO)	110.5730	0.000	1	110.5730	0.000	1	111.1090	2.165	9	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[6]-4:C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(C[6]C[6]2H)(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	O(C[6]C[6]2H)(CCO)	112.5497	1.357	3	112.5497	1.843	3	111.1090	2.165	9	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[6]-4:C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[6]C[5a,6]C[6]H)(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[6]C[5a,6]C[6]H)(CCO)	109.6910	0.000	1	109.6910	0.000	1	111.1090	2.165	9	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[6]-4:C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[6]C[6,6a]C[6]H)(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[6]C[6,6a]C[6]H)(CCO)	110.7420	0.000	1	110.7420	0.000	1	111.1090	2.165	9	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:O-2:	C[6]-4:C-3:	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[6]C[6]2H)(CCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	O(C[6]C[6]2H)(CCO)	110.4420	1.349	3	110.4420	1.819	3	111.1090	2.165	9	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:S-2:	C-4:C-3:	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	O(CC3)(CCO)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	O(CC3)(CCO)	108.6840	0.000	1	108.6840	0.000	1	108.6840	0.000	1	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:C-2:	C-4:C-3:	C(CC[6a]C[5]C)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	O(CH3)(CCO)	C(CC[6a]C[5]C)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	O(CH3)(CCO)	111.2900	0.000	1	111.2900	0.000	1	111.2900	0.000	1	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:N-2:	C-4:C-3:	C(CC[6a]C[5]N)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	O(CCHH)(CCO)	C(CC[6a]C[5]N)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	O(CCHH)(CCO)	113.3540	0.000	1	113.3540	0.000	1	113.3540	0.000	1	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	O(CH3)(CCO)	111.0370	0.000	1	111.0370	0.000	1	112.5330	4.476	2	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[5]-4:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	O(CH3)(CCO)	114.0290	0.000	1	114.0290	0.000	1	112.5330	4.476	2	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6]-4:C-3:C-2:	C-4:C-3:	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	O(CC3)(CCO)	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	O(CC3)(CCO)	110.9358	0.565	5	110.9358	0.319	5	110.9358	0.319	5	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:C-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(NC[6a]H)(CF3)(COO)(CC)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(NC[6a]H)(CF3)(COO)(CC)	O(CH3)(CCO)	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:2:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CN[5a]CO)(OC)(O)	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	O(CH3)(CCO)	C(CN[5a]CO)(OC)(O)	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	O(CH3)(CCO)	112.3600	0.871	2	112.3600	0.759	2	112.3600	0.759	2	111.3692	1.620	76	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]O)(CIrCH)(CCC)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]O)(CIrCH)(CCC)(COO)	O(CH3)(CCO)	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	O(CCHH)(CCO)	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	O(CCHH)(CCO)	111.5160	0.000	1	111.5160	0.000	1	111.5160	0.000	1	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2)(CC[6a]HH)(COO)2	O(CCHH)(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2)(CC[6a]HH)(COO)2	O(CCHH)(CCO)	110.2850	0.859	4	110.2850	0.738	4	110.2850	0.738	4	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	O(CH3)(CCO)	111.6030	2.035	4	111.6030	4.142	4	110.5812	2.472	16	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	O(CH3)(CCO)	110.4880	0.000	1	110.4880	0.000	1	110.5812	2.472	16	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	O(CH3)(CCO)	111.6940	0.861	2	111.6940	0.742	2	110.5812	2.472	16	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	O(CCHH)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	O(CCHH)(CCO)	109.1450	0.536	2	109.1450	0.287	2	110.5812	2.472	16	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	O(CCHH)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	O(CCHH)(CCO)	109.1165	0.408	4	109.1165	0.167	4	110.5812	2.472	16	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	O(CH3)(CCO)	111.4183	0.908	3	111.4183	0.824	3	110.5812	2.472	16	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	O(CCHH)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	O(CCHH)(CCO)	110.3310	0.000	1	110.3310	0.000	1	111.3838	0.311	6	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	O(CH3)(CCO)	111.4110	0.000	1	111.4110	0.000	1	111.3838	0.311	6	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	O(CC3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	O(CC3)(CCO)	111.8790	0.000	1	111.8790	0.000	1	111.3838	0.311	6	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	O(CH3)(CCO)	111.6570	0.231	2	111.6570	0.053	2	111.3838	0.311	6	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	O(CCHH)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	O(CCHH)(CCO)	111.3680	0.000	1	111.3680	0.000	1	111.3838	0.311	6	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:N-3:	C[6]-4:C-3:	C(CC[6a]CN)(OC[6])(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	O(C[6]C[6]2H)(CCO)	C(CC[6a]CN)(OC[6])(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	O(C[6]C[6]2H)(CCO)	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:N-3:C-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	O(CH3)(CCO)	112.9880	0.000	1	112.9880	0.000	1	111.2557	2.293	3	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:N-3:C-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	O(CH3)(CCO)	110.5940	0.000	1	110.5940	0.000	1	111.2557	2.293	3	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:N-3:C-3:	C-4:C-3:	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	O(CH3)(CCO)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	O(CH3)(CCO)	110.1850	0.000	1	110.1850	0.000	1	111.2557	2.293	3	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C[6]-4:C-3:C-3:	C-4:C-3:	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	O(CC3)(CCO)	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	O(CC3)(CCO)	109.1340	0.000	1	109.1340	0.000	1	109.1340	0.000	1	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:C-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CCCH)(CCO)	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CCCH)(CCO)	108.0350	0.000	1	108.0350	0.000	1	108.9075	1.523	2	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:3:3:	4:3:	C-4:O-2:O-1:	N-3:C-4:C-3:C-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(NC[6a]C)(CHHN)(CCO)(COO)	O(CH3)(CCO)	109.7800	0.000	1	109.7800	0.000	1	108.9075	1.523	2	110.7890	2.198	35	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:1:	C-4:O-2:O-1:	C[6]-3:C-4:C-4:C-3:	C-3:H-1:	C(CC[6]CC)(OH)(O)	C(C[6]C[6]2)(CH3)2(COO)	O(CCO)(H)	C(CC[6]CC)(OH)(O)	C(C[6]C[6]2)(CH3)2(COO)	O(CCO)(H)	114.3000	0.000	1	114.3000	0.000	1	114.3000	0.000	1	114.5150	1.640	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	O(CCO)(H)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	O(CCO)(H)	113.4390	0.000	1	113.4390	0.000	1	114.5508	1.958	6	114.5150	1.640	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CCO)(H)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CCO)(H)	114.3640	0.000	1	114.3640	0.000	1	114.5508	1.958	6	114.5150	1.640	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	O(CCO)(H)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	O(CCO)(H)	113.2960	0.000	1	113.2960	0.000	1	114.5508	1.958	6	114.5150	1.640	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	3:1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:H-1:	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CCO)(H)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CCO)(H)	115.4020	1.544	3	115.4020	2.384	3	114.5508	1.958	6	114.5150	1.640	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5]O)(CCHH)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[5]O)(CCHH)2(COO)	O(CH3)(CCO)	112.1130	1.431	4	112.1130	2.047	4	111.0161	1.884	10	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]C)(CCHH)(CHHO)(COO)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[6a]C)(CCHH)(CHHO)(COO)	O(CCHH)(CCO)	111.2310	0.000	1	111.2310	0.000	1	111.0161	1.884	10	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	O(CC3)(CCO)	109.7060	0.426	3	109.7060	0.182	3	111.0161	1.884	10	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C-3:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]O)(CH3)2(COO)	O(CH3)(CCO)	110.6800	0.471	2	110.6800	0.222	2	111.0161	1.884	10	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[5a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	O(CCHH)(CCO)	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	O(CCHH)(CCO)	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	O(CCHH)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	O(CCHH)(CCO)	113.3250	0.000	1	113.3250	0.000	1	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	O(CH3)(CCO)	109.6960	0.000	1	109.6960	0.000	1	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	O(CH3)(CCO)	112.3130	0.000	1	112.3130	0.000	1	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	O(CC3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	O(CC3)(CCO)	109.3270	0.000	1	109.3270	0.000	1	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	O(CH3)(CCO)	110.7830	1.608	2	110.7830	2.586	2	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	O(CH3)(CCO)	110.4825	0.571	2	110.4825	0.326	2	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	O(CH3)(CCO)	109.8760	0.000	1	109.8760	0.000	1	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	O(CH3)(CCO)	110.4980	0.354	2	110.4980	0.125	2	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	O(CH3)(CCO)	110.8630	1.383	2	110.8630	1.913	2	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CH3)(CCO)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	O(CH3)(CCO)	112.3735	0.415	2	112.3735	0.172	2	110.9691	1.639	15	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	N[5]-3:C-4:C-4:C-3:	C-4:C-3:	C(CN[5]CC)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	O(CH3)(CCO)	C(CN[5]CC)(OC)(O)	C(N[5]C[5]2)(CC[6a]HH)(CH3)(COO)	O(CH3)(CCO)	112.2800	0.000	1	112.2800	0.000	1	112.2800	0.000	1	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	3:4:4:3:	4:3:	C-4:O-2:O-1:	N[5a]-3:C-4:C-4:C-3:	C-4:C-3:	C(CN[5a]CC)(OC)(O)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	O(CH3)(CCO)	C(CN[5a]CC)(OC)(O)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	O(CH3)(CCO)	110.9796	1.102	5	110.9796	1.214	5	110.9796	1.214	5	111.0356	1.498	32	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:2:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-2:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(NP[5])(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(NP[5])(COO)(H)	O(CH3)(CCO)	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	109.9117	0.074	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:2:3:1:	4:3:	C-4:O-2:O-1:	C-4:O-2:C-3:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HO)(OC[6a])(COO)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HO)(OC[6a])(COO)(H)	O(CH3)(CCO)	109.7580	0.081	2	109.7580	0.006	2	109.7580	0.006	2	109.9117	0.074	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(H)	C(CH3)(CHO)(H)2	O(CCH)(H)	C(CCHH)(OH)(H)	C(CH3)(CHO)(H)2	O(CCH)(H)	127.4190	0.000	1	127.4190	0.000	1	127.4190	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	O(CCH)(H)	C(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	O(CCH)(H)	110.9230	0.000	1	110.9230	0.000	1	110.9230	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-3:H-1:	C(CBrCH)(OH)(O)	C(CBrCH)(COO)(Br)(H)	O(CCO)(H)	C(CBrCH)(OH)(O)	C(CBrCH)(COO)(Br)(H)	O(CCO)(H)	112.6265	0.967	4	112.6265	0.935	4	112.9704	1.250	7	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-3:H-1:	C(CBrCH)(OH)(O)	C(CCHH)(COO)(Br)(H)	O(CCO)(H)	C(CBrCH)(OH)(O)	C(CCHH)(COO)(Br)(H)	O(CCO)(H)	113.4290	1.340	3	113.4290	1.795	3	112.9704	1.250	7	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C-3:H-1:	C(CClCH)(OH)(O)	C(CCHH)(COO)(Cl)(H)	O(CCO)(H)	C(CClCH)(OH)(O)	C(CCHH)(COO)(Cl)(H)	O(CCO)(H)	112.2060	0.000	1	112.2060	0.000	1	112.2060	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:H-1:	C(CCFF)(OH)(O)	C(CCFF)(COO)(F)2	O(CCO)(H)	C(CCFF)(OH)(O)	C(CCFF)(COO)(F)2	O(CCO)(H)	111.3925	0.693	6	111.3925	0.481	6	111.7061	1.089	7	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:H-1:	C(CCFF)(OH)(O)	C(CCHN)(COO)(F)2	O(CCO)(H)	C(CCFF)(OH)(O)	C(CCHN)(COO)(F)2	O(CCO)(H)	113.5880	0.000	1	113.5880	0.000	1	111.7061	1.089	7	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CBrCH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CBrCH)(COO)(H)2	O(CCO)(H)	112.1748	0.518	4	112.1748	0.268	4	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC3)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC3)(COO)(H)2	O(CCO)(H)	115.2100	3.165	2	115.2100	10.017	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCCH)(COO)(H)2	O(CCO)(H)	113.0691	1.671	23	113.0691	2.793	23	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCCN)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCCN)(COO)(H)2	O(CCO)(H)	111.7957	0.888	4	111.7957	0.789	4	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCCO)(COO)(H)2	O(CCO)(H)	113.0922	1.642	61	113.0922	2.698	61	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCFF)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCFF)(COO)(H)2	O(CCO)(H)	111.4615	0.896	2	111.4615	0.803	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCHH)(COO)(H)2	O(CCO)(H)	113.3484	1.718	945	113.3484	2.953	945	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCHN)(COO)(H)2	O(CCO)(H)	113.0044	1.421	29	113.0044	2.019	29	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCHO)(COO)(H)2	O(CCO)(H)	113.1692	1.831	31	113.1692	3.353	31	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CCHS)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CCHS)(COO)(H)2	O(CCO)(H)	115.3820	0.000	1	115.3820	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[3,6]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[3,6]HH)(COO)(H)2	O(CCO)(H)	111.9750	0.000	1	111.9750	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[3]CH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[3]CH)(COO)(H)2	O(CCO)(H)	111.9670	0.107	2	111.9670	0.012	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[3]HO)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[3]HO)(COO)(H)2	O(CCO)(H)	117.0580	0.000	1	117.0580	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[3x6]CH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[3x6]CH)(COO)(H)2	O(CCO)(H)	112.7390	0.000	1	112.7390	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[4,5,5]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[4,5,5]HH)(COO)(H)2	O(CCO)(H)	112.8700	0.000	1	112.8700	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[5]2H)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[5]2H)(COO)(H)2	O(CCO)(H)	111.8110	0.000	1	111.8110	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[5]CH)(COO)(H)2	O(CCO)(H)	114.3100	1.682	4	114.3100	2.830	4	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[5]HH)(COO)(H)2	O(CCO)(H)	113.5320	0.969	11	113.5320	0.940	11	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[5a]2C)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[5a]2C)(COO)(H)2	O(CCO)(H)	112.2995	1.592	2	112.2995	2.534	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[5a]HH)(COO)(H)2	O(CCO)(H)	112.8276	1.519	18	112.8276	2.308	18	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6]HH)(COO)(H)2	O(CCO)(H)	113.3584	0.640	17	113.3584	0.410	17	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6]HP)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6]HP)(COO)(H)2	O(CCO)(H)	114.2100	0.000	1	114.2100	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]2H)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]2H)(COO)(H)2	O(CCO)(H)	113.3690	0.000	1	113.3690	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]CH)(COO)(H)2	O(CCO)(H)	113.2220	1.545	40	113.2220	2.387	40	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]GeH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]GeH)(COO)(H)2	O(CCO)(H)	114.2800	3.260	2	114.2800	10.626	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]HH)(COO)(H)2	O(CCO)(H)	113.4127	0.970	16	113.4127	0.940	16	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]HN)(COO)(H)2	O(CCO)(H)	112.2443	0.590	7	112.2443	0.348	7	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]HO)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]HO)(COO)(H)2	O(CCO)(H)	112.8365	0.381	2	112.8365	0.145	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CC[6a]HP)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CC[6a]HP)(COO)(H)2	O(CCO)(H)	112.1990	0.180	2	112.1990	0.032	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CClCH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CClCH)(COO)(H)2	O(CCO)(H)	111.5286	0.774	5	111.5286	0.599	5	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CGeCC)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CGeCC)(COO)(H)2	O(CCO)(H)	115.4254	1.527	5	115.4254	2.331	5	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CH3)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CH3)(COO)(H)2	O(CCO)(H)	113.5149	2.400	11	113.5149	5.759	11	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CHHN)(COO)(H)2	O(CCO)(H)	113.0855	1.280	30	113.0855	1.638	30	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CHHO)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CHHO)(COO)(H)2	O(CCO)(H)	114.8943	1.416	3	114.8943	2.005	3	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CHHP)(COO)(H)2	O(CCO)(H)	112.0112	1.364	10	112.0112	1.859	10	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CHHS)(COO)(H)2	O(CCO)(H)	113.7547	1.431	9	113.7547	2.047	9	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CHII)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CHII)(COO)(H)2	O(CCO)(H)	113.5040	0.000	1	113.5040	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CN[5]CH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CN[5]CH)(COO)(H)2	O(CCO)(H)	113.9502	1.216	5	113.9502	1.478	5	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CN[5]HH)(COO)(H)2	O(CCO)(H)	113.2531	1.513	19	113.2531	2.290	19	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CN[5a]CH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CN[5a]CH)(COO)(H)2	O(CCO)(H)	113.0300	0.000	1	113.0300	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CN[5a]HH)(COO)(H)2	O(CCO)(H)	112.8885	0.870	11	112.8885	0.757	11	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CN[6]CH)(COO)(H)2	O(CCO)(H)	113.6612	1.825	6	113.6612	3.331	6	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CN[6]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CN[6]HH)(COO)(H)2	O(CCO)(H)	111.4080	0.000	1	111.4080	0.000	1	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CN[6a]HH)(COO)(H)2	O(CCO)(H)	113.3309	0.495	8	113.3309	0.245	8	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OH)(O)	C(CSeHH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OH)(O)	C(CSeHH)(COO)(H)2	O(CCO)(H)	112.6735	0.255	2	112.6735	0.065	2	113.2875	2.768	1359	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:O-1:	C(CCHH)(OO)(O)	C(CCHH)(COO)(H)2	O(CCO)(O)	C(CCHH)(OO)(O)	C(CCHH)(COO)(H)2	O(CCO)(O)	109.3855	1.237	2	109.3855	1.530	2	109.3855	1.530	2	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:H-1:O-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CCHO)(COO)(H)(O)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(H)(O)	O(CCO)(H)	112.1330	0.000	1	112.1330	0.000	1	112.1330	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2C)(COO)(H)2	O(CCO)(H)	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2C)(COO)(H)2	O(CCO)(H)	113.0345	1.747	2	113.0345	3.053	2	113.1000	1.539	3	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CCO)(H)	C(CC[3]HH)(OH)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CCO)(H)	113.2310	0.000	1	113.2310	0.000	1	113.1000	1.539	3	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[3x6]HH)(OH)(O)	C(C[3x6]C[6,6]3)(COO)(H)2	O(CCO)(H)	C(CC[3x6]HH)(OH)(O)	C(C[3x6]C[6,6]3)(COO)(H)2	O(CCO)(H)	115.3115	2.019	12	115.3115	4.077	12	115.3115	4.077	12	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[4]HH)(OH)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CCO)(H)	C(CC[4]HH)(OH)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CCO)(H)	111.8570	0.703	3	111.8570	0.494	3	111.8570	0.494	3	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5,5,6]HH)(OH)(O)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	O(CCO)(H)	C(CC[5,5,6]HH)(OH)(O)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	O(CCO)(H)	112.2550	0.000	1	112.2550	0.000	1	112.2550	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5,5]HH)(OH)(O)	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	O(CCO)(H)	C(CC[5,5]HH)(OH)(O)	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	O(CCO)(H)	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5,6]HH)(OH)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CCO)(H)	C(CC[5,6]HH)(OH)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CCO)(H)	111.6880	0.000	1	111.6880	0.000	1	111.6880	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:F-1:H-1:	C-3:H-1:	C(CC[5]FH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(F)(H)	O(CCO)(H)	C(CC[5]FH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(F)(H)	O(CCO)(H)	109.8060	0.000	1	109.8060	0.000	1	109.8060	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCO)(H)	113.2620	0.000	1	113.2620	0.000	1	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCO)(H)	114.4900	0.000	1	114.4900	0.000	1	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCO)(H)	113.0103	1.504	3	113.0103	2.262	3	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CCO)(H)	113.0640	0.133	2	113.0640	0.018	2	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CCO)(H)	115.9403	2.639	3	115.9403	6.964	3	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCO)(H)	111.0348	1.529	4	111.0348	2.337	4	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCO)(H)	115.0650	1.510	2	115.0650	2.281	2	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CCO)(H)	114.4517	3.123	6	114.4517	9.751	6	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCO)(H)	113.1406	2.336	5	113.1406	5.455	5	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCO)(H)	113.3870	0.000	1	113.3870	0.000	1	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(OH)(O)	C(C[5]N[5,6]C[5]C)(COO)(H)2	O(CCO)(H)	C(CC[5]HH)(OH)(O)	C(C[5]N[5,6]C[5]C)(COO)(H)2	O(CCO)(H)	111.2970	0.000	1	111.2970	0.000	1	113.5206	5.660	29	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6,6]HH)(OH)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CCO)(H)	C(CC[6,6]HH)(OH)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CCO)(H)	114.1520	0.000	1	114.1520	0.000	1	112.8755	3.259	2	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6,6]HH)(OH)(O)	C(C[6,6]N[6,6]2H)(COO)(H)2	O(CCO)(H)	C(CC[6,6]HH)(OH)(O)	C(C[6,6]N[6,6]2H)(COO)(H)2	O(CCO)(H)	111.5990	0.000	1	111.5990	0.000	1	112.8755	3.259	2	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCO)(H)	113.4990	0.000	1	113.4990	0.000	1	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6]C)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[5,6]C[6]C)(COO)(H)2	O(CCO)(H)	111.9065	0.289	2	111.9065	0.084	2	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCO)(H)	111.8890	0.120	2	111.8890	0.014	2	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CCO)(H)	113.7726	0.721	5	113.7726	0.520	5	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CCO)(H)	113.9247	2.297	16	113.9247	5.276	16	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCO)(H)	114.3372	2.507	12	114.3372	6.286	12	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CCO)(H)	113.7540	3.225	3	113.7540	10.402	3	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CCO)(H)	113.5640	1.274	2	113.5640	1.624	2	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCO)(H)	111.4640	0.000	2	111.4640	0.000	2	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[6]HH)(OH)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)(H)	C(CC[6]HH)(OH)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCO)(H)	112.2760	0.000	1	112.2760	0.000	1	113.6606	4.525	46	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC3)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC3)(COO)(H)2	O(CCO)(H)	108.8401	1.165	15	108.8401	1.358	15	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NCCH)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NCCH)(COO)(H)2	O(CCO)(H)	111.3533	1.216	26	111.3533	1.479	26	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NCHH)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NCHH)(COO)(H)2	O(CCO)(H)	111.4132	1.821	16	111.4132	3.316	16	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6]CH)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6]CH)(COO)(H)2	O(CCO)(H)	112.6290	3.294	3	112.6290	10.853	3	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6]HH)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6]HH)(COO)(H)2	O(CCO)(H)	109.6707	0.808	3	109.6707	0.653	3	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NC[6a]CH)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NC[6a]CH)(COO)(H)2	O(CCO)(H)	111.0815	1.367	2	111.0815	1.868	2	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NCuCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NCuCC)(COO)(H)2	O(CCO)(H)	108.9840	0.570	2	108.9840	0.325	2	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NH3)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NH3)(COO)(H)2	O(CCO)(H)	112.5654	1.446	21	112.5654	2.091	21	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NMnCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NMnCC)(COO)(H)2	O(CCO)(H)	114.8960	0.000	1	114.8960	0.000	1	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NMoCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NMoCC)(COO)(H)2	O(CCO)(H)	109.7893	1.057	3	109.7893	1.117	3	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NNiCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NNiCC)(COO)(H)2	O(CCO)(H)	110.5710	2.713	3	110.5710	7.358	3	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NPdCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NPdCC)(COO)(H)2	O(CCO)(H)	109.5045	0.507	2	109.5045	0.257	2	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NPtCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NPtCC)(COO)(H)2	O(CCO)(H)	108.0100	1.201	2	108.0100	1.442	2	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NReCH)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NReCH)(COO)(H)2	O(CCO)(H)	111.8640	0.000	1	111.8640	0.000	1	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OH)(O)	C(NTcCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OH)(O)	C(NTcCC)(COO)(H)2	O(CCO)(H)	110.6423	2.672	3	110.6423	7.141	3	111.0301	3.902	103	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:D-1:	C(CN[3x6]HH)(OD)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)(D)	C(CN[3x6]HH)(OD)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)(D)	108.3813	0.122	3	108.3813	0.015	3	108.3813	0.015	3	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CN[3x6]HH)(OH)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)(H)	C(CN[3x6]HH)(OH)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	O(CCO)(H)	108.4973	0.379	3	108.4973	0.143	3	108.4973	0.143	3	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2C)(COO)(H)2	O(CCO)(H)	C(CN[5]HH)(OH)(O)	C(N[5]C[5]2C)(COO)(H)2	O(CCO)(H)	109.7840	0.000	1	109.7840	0.000	1	109.7840	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	N[6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2H)(COO)(H)2	O(CCO)(H)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2H)(COO)(H)2	O(CCO)(H)	110.5630	0.000	1	110.5630	0.000	1	110.5630	0.000	1	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHP)(OH)(O)	C(PO3)(COO)(H)2	O(CCO)(H)	C(CHHP)(OH)(O)	C(PO3)(COO)(H)2	O(CCO)(H)	112.7776	0.651	10	112.7776	0.424	10	112.7776	0.424	10	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:1:	C-4:O-2:O-1:	S-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHS)(OH)(O)	C(SC[5]OO)(COO)(H)2	O(CCO)(H)	C(CHHS)(OH)(O)	C(SC[5]OO)(COO)(H)2	O(CCO)(H)	112.5397	1.878	4	112.5397	3.526	4	112.5397	3.526	4	113.1302	3.489	1603	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:2:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(CCHH)(ON)(O)	C(CCHH)(COO)(H)2	O(CCO)(NC)	C(CCHH)(ON)(O)	C(CCHH)(COO)(H)2	O(CCO)(NC)	109.0645	1.160	2	109.0645	1.346	2	109.0645	1.346	2	112.7410	41.223	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:2:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(OO)(O)	C(CHHO)(COO)(H)2	O(CCO)(OC)	C(CCHH)(OO)(O)	C(CHHO)(COO)(H)2	O(CCO)(OC)	120.0940	0.000	1	120.0940	0.000	1	120.0940	0.000	1	112.7410	41.223	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(CCFF)(OC)(O)	C(CC[6]HH)(COO)(F)2	O(CCH)(CCO)	C(CCFF)(OC)(O)	C(CC[6]HH)(COO)(F)2	O(CCH)(CCO)	113.1760	0.000	1	113.1760	0.000	1	113.1760	0.000	1	111.6545	17.289	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-3:P-3:	C(CCHH)(OP)(O)	C(CH3)(COO)(H)2	O(CCO)(POO)	C(CCHH)(OP)(O)	C(CH3)(COO)(H)2	O(CCO)(POO)	121.0250	0.000	1	121.0250	0.000	1	121.0250	0.000	1	111.6545	17.289	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(ON)(O)	C(CC[6a]HH)(COO)(H)2	O(NC[6a]C)(CCO)	C(CCHH)(ON)(O)	C(CC[6a]HH)(COO)(H)2	O(NC[6a]C)(CCO)	108.7400	0.679	2	108.7400	0.461	2	108.7400	0.461	2	111.6545	17.289	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5,6]HH)(OC[6a])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(CC[5,6]HH)(OC[6a])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	110.9240	0.000	1	110.9240	0.000	1	110.9240	0.000	1	111.6545	17.289	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5]HH)(OC[6a])(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(CC[5]HH)(OC[6a])(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	111.9340	0.000	1	111.9340	0.000	1	111.9340	0.000	1	111.6545	17.289	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	108.2990	0.000	1	108.2990	0.000	1	109.3485	2.203	2	111.6545	17.289	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	3:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6]2C)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	C(CC[6]HH)(OC[6a])(O)	C(C[6]C[6]2C)(COO)(H)2	O(C[6a]C[6a]2)(CCO)	110.3980	0.000	1	110.3980	0.000	1	109.3485	2.203	2	111.6545	17.289	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	B-4:C-3:	C(CCHH)(OB)(H)	C(CH3)(CHO)(H)2	O(BC[6a]3)(CCH)	C(CCHH)(OB)(H)	C(CH3)(CHO)(H)2	O(BC[6a]3)(CCH)	121.7240	0.000	1	121.7240	0.000	1	121.7240	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:H-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(H)	C(NCCH)(CHO)(H)2	O(CH3)(CCH)	C(CHHN)(OC)(H)	C(NCCH)(CHO)(H)2	O(CH3)(CCH)	108.5430	0.731	2	108.5430	0.535	2	108.5430	0.535	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Br-1:F-1:	C-4:C-3:	C(CBrCF)(OC)(O)	C(CC[5]HO)(COO)(Br)(F)	O(CCHH)(CCO)	C(CBrCF)(OC)(O)	C(CC[5]HO)(COO)(Br)(F)	O(CCHH)(CCO)	110.0080	0.000	1	110.0080	0.000	1	110.0080	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-4:C-3:	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	O(CCCH)(CCO)	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	O(CCCH)(CCO)	110.8380	0.000	1	110.8380	0.000	1	112.0755	3.063	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C-4:C-3:	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	O(CH3)(CCO)	C(CBrCH)(OC)(O)	C(CCHH)(COO)(Br)(H)	O(CH3)(CCO)	113.3130	0.000	1	113.3130	0.000	1	112.0755	3.063	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Br-1:H-1:	C[6]-4:C-3:	C(CBrCH)(OC[6])(O)	C(CH3)(COO)(Br)(H)	O(C[6]C[6]2H)(CCO)	C(CBrCH)(OC[6])(O)	C(CH3)(COO)(Br)(H)	O(C[6]C[6]2H)(CCO)	110.9470	0.000	1	110.9470	0.000	1	110.9470	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:F-1:	C[6]-4:C-3:	C(CClCF)(OC[6])(O)	C(CC[6a]HO)(COO)(Cl)(F)	O(C[6]C[6]2H)(CCO)	C(CClCF)(OC[6])(O)	C(CC[6a]HO)(COO)(Cl)(F)	O(C[6]C[6]2H)(CCO)	109.5480	0.000	1	109.5480	0.000	1	109.5480	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:	C(CClCH)(OC)(O)	C(CCHO)(COO)(Cl)(H)	O(CC3)(CCO)	C(CClCH)(OC)(O)	C(CCHO)(COO)(Cl)(H)	O(CC3)(CCO)	109.9522	0.801	5	109.9522	0.641	5	110.0877	0.623	6	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C-4:C-3:	C(CClCH)(OC)(O)	C(CH3)(COO)(Cl)(H)	O(CC[6,6]HH)(CCO)	C(CClCH)(OC)(O)	C(CH3)(COO)(Cl)(H)	O(CC[6,6]HH)(CCO)	110.7650	0.000	1	110.7650	0.000	1	110.0877	0.623	6	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:Cl-1:H-1:	C[6]-4:C-3:	C(CClCH)(OC[6])(O)	C(CH3)(COO)(Cl)(H)	O(C[6]C[6]2H)(CCO)	C(CClCH)(OC[6])(O)	C(CH3)(COO)(Cl)(H)	O(C[6]C[6]2H)(CCO)	109.3715	0.033	2	109.3715	0.001	2	109.3715	0.001	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CCHH)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CCHH)(COO)(F)2	O(CCHH)(CCO)	110.8410	1.011	4	110.8410	1.021	4	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[5]HH)(COO)(F)2	O(CCHH)(CCO)	111.8085	1.007	11	111.8085	1.014	11	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[5]HN)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[5]HN)(COO)(F)2	O(CCHH)(CCO)	110.1235	1.843	2	110.1235	3.398	2	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[5a]HH)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[5a]HH)(COO)(F)2	O(CCHH)(CCO)	112.5020	0.000	1	112.5020	0.000	1	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[6,6]HH)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[6,6]HH)(COO)(F)2	O(CCHH)(CCO)	110.8900	0.000	1	110.8900	0.000	1	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[6a]2H)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[6a]2H)(COO)(F)2	O(CCHH)(CCO)	112.5150	0.000	1	112.5150	0.000	1	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[6a]CO)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[6a]CO)(COO)(F)2	O(CCHH)(CCO)	110.2055	0.370	2	110.2055	0.137	2	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[6a]HH)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[6a]HH)(COO)(F)2	O(CCHH)(CCO)	110.4990	0.000	1	110.4990	0.000	1	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(OC)(O)	C(CC[6a]N[5]H)(COO)(F)2	O(CCHH)(CCO)	C(CCFF)(OC)(O)	C(CC[6a]N[5]H)(COO)(F)2	O(CCHH)(CCO)	109.3460	0.000	1	109.3460	0.000	1	111.2361	1.437	24	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:H-1:	C-4:C-3:	C(CCFH)(OC)(O)	C(CCHN)(COO)(F)(H)	O(CC3)(CCO)	C(CCFH)(OC)(O)	C(CCHN)(COO)(F)(H)	O(CC3)(CCO)	109.0660	0.000	1	109.0660	0.000	1	110.8927	6.060	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:H-1:	C-4:C-3:	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	O(CC3)(CCO)	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	O(CC3)(CCO)	113.6920	0.000	1	113.6920	0.000	1	110.8927	6.060	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:F-1:H-1:	C-4:C-3:	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	O(CH3)(CCO)	C(CCFH)(OC)(O)	C(CC[6a]HN)(COO)(F)(H)	O(CH3)(CCO)	109.9200	0.000	1	109.9200	0.000	1	110.8927	6.060	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	B-4:C-3:	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	O(BC[6a]2N)(CCO)	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	O(BC[6a]2N)(CCO)	112.3587	1.355	3	112.3587	1.835	3	112.5640	0.815	7	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	B-4:C-3:	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	O(BC[6a]3)(CCO)	C(CCHH)(OB)(O)	C(CCHH)(COO)(H)2	O(BC[6a]3)(CCO)	112.7180	0.578	4	112.7180	0.334	4	112.5640	0.815	7	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CBCH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CBCH)(COO)(H)2	O(CH3)(CCO)	111.6950	0.791	2	111.6950	0.625	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CB[3]RuH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CB[3]RuH)(COO)(H)2	O(CH3)(CCO)	112.4860	0.000	1	112.4860	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CB[5,5]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CB[5,5]HH)(COO)(H)2	O(CH3)(CCO)	111.5670	0.000	1	111.5670	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CB[5]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CB[5]HH)(COO)(H)2	O(CH3)(CCO)	111.4030	0.000	1	111.4030	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CB[6a]B[5]H)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CB[6a]B[5]H)(COO)(H)2	O(CC[6a]HH)(CCO)	111.4060	1.665	2	111.4060	2.771	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CB[6a]B[5]H)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CB[6a]B[5]H)(COO)(H)2	O(CH3)(CCO)	111.0810	0.000	1	111.0810	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	O(CCHH)(CCO)	112.2470	0.000	1	112.2470	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC3)(COO)(H)2	O(CH3)(CCO)	112.0238	1.078	15	112.0238	1.163	15	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CCCH)(CCO)	117.5526	4.469	5	117.5526	19.972	5	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CCHH)(CCO)	113.5318	2.958	8	113.5318	8.753	8	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CC[6a]CH)(CCO)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CC[6a]CH)(CCO)	119.3820	0.000	1	119.3820	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CC[6a]HH)(CCO)	111.7755	0.621	6	111.7755	0.386	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCCH)(COO)(H)2	O(CH3)(CCO)	111.1573	1.354	7	111.1573	1.834	7	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	O(CC3)(CCO)	110.1200	1.406	2	110.1200	1.976	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCCO)(COO)(H)2	O(CH3)(CCO)	111.3089	0.359	9	111.3089	0.129	9	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC3)(CCO)	112.5437	4.802	6	112.5437	23.055	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CCCH)(CCO)	113.8440	3.515	19	113.8440	12.354	19	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CCHH)(CCO)	111.2826	1.346	83	111.2826	1.811	83	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[5,6]HH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[5,6]HH)(CCO)	112.5750	0.000	1	112.5750	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[5]CH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[5]CH)(CCO)	112.6730	0.000	1	112.6730	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[5]HH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[5]HH)(CCO)	112.1555	0.090	2	112.1555	0.008	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[6]HH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[6]HH)(CCO)	111.1560	0.640	5	111.1560	0.410	5	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[6a]CH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[6a]CH)(CCO)	112.3861	0.728	7	112.3861	0.529	7	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CC[6a]HH)(CCO)	112.0874	0.812	7	112.0874	0.659	7	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CH3)(CCO)	111.6827	1.635	92	111.6827	2.674	92	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CHHO)(CCO)	C(CCHH)(OC)(O)	C(CCHH)(COO)(H)2	O(CHHO)(CCO)	110.0010	0.792	3	110.0010	0.628	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CC3)(CCO)	110.3199	1.038	9	110.3199	1.077	9	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CCCH)(CCO)	110.2210	0.000	1	110.2210	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CCHH)(CCO)	111.2550	0.438	2	111.2550	0.192	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CC[6a]HH)(CCO)	111.1545	0.273	4	111.1545	0.075	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCHN)(COO)(H)2	O(CH3)(CCO)	111.2294	1.756	14	111.2294	3.082	14	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CC3)(CCO)	110.5755	0.709	4	110.5755	0.503	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CCCH)(CCO)	112.1980	2.535	18	112.1980	6.424	18	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CCHH)(CCO)	111.0873	1.646	6	111.0873	2.711	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CC[5]CH)(CCO)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CC[5]CH)(CCO)	113.3050	0.000	1	113.3050	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CC[6a]HH)(CCO)	110.7930	0.000	1	110.7930	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCHO)(COO)(H)2	O(CH3)(CCO)	111.7185	1.037	2	111.7185	1.076	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHP)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCHP)(COO)(H)2	O(CH3)(CCO)	111.7648	1.750	4	111.7648	3.064	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCHS)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCHS)(COO)(H)2	O(CCHH)(CCO)	111.5767	0.279	3	111.5767	0.078	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[3,6]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[3,6]HH)(COO)(H)2	O(CH3)(CCO)	111.7420	0.000	1	111.7420	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CCHH)(CCO)	110.3870	0.000	1	110.3870	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CC[6]HH)(CCO)	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CC[6]HH)(CCO)	111.1927	0.543	3	111.1927	0.295	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CC[6a]CH)(CCO)	C(CCHH)(OC)(O)	C(CC[3]HH)(COO)(H)2	O(CC[6a]CH)(CCO)	111.4300	0.000	1	111.4300	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[3x6]CH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[3x6]CH)(COO)(H)2	O(CH3)(CCO)	110.6270	0.000	1	110.6270	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[3x6]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[3x6]HH)(COO)(H)2	O(CH3)(CCO)	111.0110	0.000	1	111.0110	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	O(CC[5]HH)(CCO)	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	O(CC[5]HH)(CCO)	109.3520	0.000	1	109.3520	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[4]HH)(COO)(H)2	O(CH3)(CCO)	112.8490	0.000	1	112.8490	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	O(CCHH)(CCO)	108.9000	0.000	1	108.9000	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5]CH)(COO)(H)2	O(CH3)(CCO)	110.5570	0.000	1	110.5570	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	O(CCHH)(CCO)	111.7998	0.969	6	111.7998	0.939	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5]HH)(COO)(H)2	O(CH3)(CCO)	111.4290	1.308	19	111.4290	1.711	19	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	O(CC3)(CCO)	110.8746	0.500	5	110.8746	0.250	5	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[5]HN)(COO)(H)2	O(CCHH)(CCO)	111.9120	2.044	2	111.9120	4.176	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	O(CC3)(CCO)	110.4770	0.386	2	110.4770	0.149	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5]HO)(COO)(H)2	O(CH3)(CCO)	110.9595	0.595	2	110.9595	0.354	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5]RuH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5]RuH)(COO)(H)2	O(CH3)(CCO)	110.8050	0.000	1	110.8050	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]2H)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]2H)(COO)(H)2	O(CH3)(CCO)	111.1385	0.238	2	111.1385	0.057	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]CC)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]CC)(COO)(H)2	O(CH3)(CCO)	109.8890	1.252	2	109.8890	1.566	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]C[6a]H)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]C[6a]H)(COO)(H)2	O(CCHH)(CCO)	112.2390	0.000	1	112.2390	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	O(CC[5a]HH)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	O(CC[5a]HH)(CCO)	118.1950	0.000	1	118.1950	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]HH)(COO)(H)2	O(CH3)(CCO)	111.4748	0.891	20	111.4748	0.793	20	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[5a]HN)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[5a]HN)(COO)(H)2	O(CH3)(CCO)	112.3590	0.000	1	112.3590	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CC3)(CCO)	111.6580	0.000	1	111.6580	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CCHH)(CCO)	113.9850	0.000	1	113.9850	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6]CH)(COO)(H)2	O(CH3)(CCO)	111.7435	1.257	6	111.7435	1.579	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CC3)(CCO)	109.5755	0.185	2	109.5755	0.034	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CCHH)(CCO)	110.4963	0.435	3	110.4963	0.189	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CC[6]CC)(CCO)	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CC[6]CC)(CCO)	119.5498	1.600	4	119.5498	2.559	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6]HH)(COO)(H)2	O(CH3)(CCO)	111.1711	0.683	8	111.1711	0.467	8	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	O(CC3)(CCO)	111.6430	0.000	1	111.6430	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6]HN)(COO)(H)2	O(CCHH)(CCO)	110.1290	0.000	1	110.1290	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6]HO)(COO)(H)2	O(CC[6]CC)(CCO)	C(CCHH)(OC)(O)	C(CC[6]HO)(COO)(H)2	O(CC[6]CC)(CCO)	121.1810	0.000	1	121.1810	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]3)(COO)(H)2	O(CC[6a]CC)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]3)(COO)(H)2	O(CC[6a]CC)(CCO)	113.3680	0.000	1	113.3680	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]B[5]C)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]B[5]C)(COO)(H)2	O(CCHH)(CCO)	111.5050	0.000	1	111.5050	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CCCH)(CCO)	112.1690	0.000	1	112.1690	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CCHH)(CCO)	112.6870	3.641	6	112.6870	13.261	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CC[6a]HH)(CCO)	111.2380	0.000	1	111.2380	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CH)(COO)(H)2	O(CH3)(CCO)	111.6927	0.725	11	111.6927	0.525	11	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]CN)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CN)(COO)(H)2	O(CC3)(CCO)	107.4750	0.000	1	107.4750	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]CO)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]CO)(COO)(H)2	O(CH3)(CCO)	111.3115	0.288	2	111.3115	0.083	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]C[6]H)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]C[6]H)(COO)(H)2	O(CH3)(CCO)	112.4405	0.904	2	112.4405	0.818	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CC3)(CCO)	111.7730	0.000	1	111.7730	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CCHH)(CCO)	112.0737	0.593	6	112.0737	0.352	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CC[6a]CH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CC[6a]CH)(CCO)	111.0730	0.030	2	111.0730	0.001	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HH)(COO)(H)2	O(CH3)(CCO)	111.7080	1.553	7	111.7080	2.411	7	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CC3)(CCO)	110.3863	0.946	4	110.3863	0.895	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CCHH)(CCO)	111.6055	2.231	2	111.6055	4.977	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CC[6a]HH)(CCO)	109.6980	0.000	1	109.6980	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HN)(COO)(H)2	O(CH3)(CCO)	111.0503	0.212	3	111.0503	0.045	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HO)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HO)(COO)(H)2	O(CCHH)(CCO)	110.5650	0.000	1	110.5650	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	O(CCHH)(CCO)	109.7130	0.000	2	109.7130	0.000	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]HP)(COO)(H)2	O(CH3)(CCO)	111.5510	0.000	1	111.5510	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]N[5]H)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]N[5]H)(COO)(H)2	O(CH3)(CCO)	111.0030	0.550	2	111.0030	0.303	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CC[6a]N[5a]H)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CC[6a]N[5a]H)(COO)(H)2	O(CH3)(CCO)	110.2230	0.000	1	110.2230	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCo2Mo)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CCo2Mo)(COO)(H)2	O(CH3)(CCO)	111.2460	0.000	1	111.2460	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CCoCH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CCoCH)(COO)(H)2	O(CCHH)(CCO)	110.2840	0.000	1	110.2840	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CCCH)(CCO)	111.8260	0.000	1	111.8260	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CCHH)(CCO)	111.4630	1.355	11	111.4630	1.835	11	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CC[5,6]CH)(CCO)	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CC[5,6]CH)(CCO)	110.0448	0.838	4	110.0448	0.702	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CC[6]HH)(CCO)	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CC[6]HH)(CCO)	110.7575	0.353	2	110.7575	0.125	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CC[6a]HH)(CCO)	111.5230	0.000	1	111.5230	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CH3)(COO)(H)2	O(CH3)(CCO)	112.1643	1.127	3	112.1643	1.269	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CC3)(CCO)	111.3070	0.093	2	111.3070	0.009	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CCCH)(CCO)	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CCCH)(CCO)	111.4350	0.000	1	111.4350	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CCHH)(CCO)	111.7138	1.038	10	111.7138	1.077	10	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CC[6a]HH)(CCO)	111.0425	0.151	2	111.0425	0.023	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CHHN)(COO)(H)2	O(CH3)(CCO)	111.7345	1.108	19	111.7345	1.228	19	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHP)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CHHP)(COO)(H)2	O(CC3)(CCO)	109.4120	0.000	1	109.4120	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CCHH)(CCO)	111.0504	0.620	8	111.0504	0.384	8	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CC[6a]HH)(CCO)	112.3387	0.860	6	112.3387	0.739	6	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CHHS)(COO)(H)2	O(CH3)(CCO)	111.5798	0.841	5	111.5798	0.707	5	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHOO)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CHOO)(COO)(H)2	O(CH3)(CCO)	110.7590	0.000	1	110.7590	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CHPP)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CHPP)(COO)(H)2	O(CCHH)(CCO)	109.4380	0.000	1	109.4380	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[5]CH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CN[5]CH)(COO)(H)2	O(CH3)(CCO)	111.7270	0.000	1	111.7270	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CC3)(CCO)	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CC3)(CCO)	109.8180	0.000	1	109.8180	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CCHH)(CCO)	112.0905	0.962	4	112.0905	0.926	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CN[5]HH)(COO)(H)2	O(CH3)(CCO)	110.1850	0.000	1	110.1850	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[5a]CH)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CN[5a]CH)(COO)(H)2	O(CC[6a]HH)(CCO)	110.3680	0.000	1	110.3680	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	O(CCHH)(CCO)	111.5935	0.861	4	111.5935	0.741	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CN[5a]HH)(COO)(H)2	O(CH3)(CCO)	111.0580	0.000	1	111.0580	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	O(CC[6a]HH)(CCO)	112.2457	0.372	3	112.2457	0.139	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CN[6]CH)(COO)(H)2	O(CH3)(CCO)	112.2430	0.000	1	112.2430	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[6]HH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CN[6]HH)(COO)(H)2	O(CCHH)(CCO)	111.2485	0.142	2	111.2485	0.020	2	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CN[6a]HH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CN[6a]HH)(COO)(H)2	O(CH3)(CCO)	111.9984	1.232	14	111.9984	1.519	14	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CSiCH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CSiCH)(COO)(H)2	O(CCHH)(CCO)	109.7830	0.000	1	109.7830	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CSiHH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CSiHH)(COO)(H)2	O(CH3)(CCO)	111.5743	1.332	4	111.5743	1.775	4	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CSnHH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OC)(O)	C(CSnHH)(COO)(H)2	O(CCHH)(CCO)	111.5850	0.000	1	111.5850	0.000	1	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OC)(O)	C(CSnHH)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OC)(O)	C(CSnHH)(COO)(H)2	O(CH3)(CCO)	110.9443	0.598	3	110.9443	0.357	3	111.7066	3.662	642	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:H-1:	Si-4:C-3:	C(CCHH)(OSi)(O)	C(CCHH)(COO)(H)2	O(SiC3)(CCO)	C(CCHH)(OSi)(O)	C(CCHH)(COO)(H)2	O(SiC3)(CCO)	113.2720	0.000	1	113.2720	0.000	1	113.2720	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:I-1:	C-4:C-3:	C(CCHI)(OC)(O)	C(CC[6a]CH)(COO)(H)(I)	O(CC3)(CCO)	C(CCHI)(OC)(O)	C(CC[6a]CH)(COO)(H)(I)	O(CC3)(CCO)	110.2010	0.000	1	110.2010	0.000	1	110.5930	1.302	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:I-1:	C-4:C-3:	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	O(CCHH)(CCO)	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	O(CCHH)(CCO)	110.3395	1.954	2	110.3395	3.817	2	110.5930	1.302	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:I-1:	C-4:C-3:	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	O(CH3)(CCO)	C(CCHI)(OC)(O)	C(CC[6a]HO)(COO)(H)(I)	O(CH3)(CCO)	110.8090	1.199	6	110.8090	1.437	6	110.5930	1.302	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:H-1:I-1:	C-4:C-3:	C(CCHI)(OC)(O)	C(CHNO)(COO)(H)(I)	O(CH3)(CCO)	C(CCHI)(OC)(O)	C(CHNO)(COO)(H)(I)	O(CH3)(CCO)	110.1960	0.000	1	110.1960	0.000	1	110.5930	1.302	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	O(CCHH)(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3,5,6,6]2C[6a])(COO)(H)2	O(CCHH)(CCO)	110.6630	0.000	1	110.6630	0.000	1	111.5807	1.162	4	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3,6]2C)(COO)(H)2	O(CCHH)(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3,6]2C)(COO)(H)2	O(CCHH)(CCO)	111.6600	0.000	1	111.6600	0.000	1	111.5807	1.162	4	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3]2H)(COO)(H)2	O(CC[6a]HH)(CCO)	110.9310	0.000	1	110.9310	0.000	1	111.5807	1.162	4	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[3]HH)(OC)(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[3]HH)(OC)(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(CCHH)(CCO)	113.0690	0.000	1	113.0690	0.000	1	111.5807	1.162	4	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CH3)(CCO)	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2H)(COO)(H)2	O(CH3)(CCO)	110.8230	0.000	1	110.8230	0.000	1	111.0357	0.039	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2N[5])(COO)(H)2	O(CH3)(CCO)	C(CC[4]HH)(OC)(O)	C(C[4]C[4]2N[5])(COO)(H)2	O(CH3)(CCO)	111.0700	0.000	1	111.0700	0.000	1	111.0357	0.039	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[4]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[4]HH)(OC)(O)	C(C[4]C[4]N[4]H)(COO)(H)2	O(CH3)(CCO)	C(CC[4]HH)(OC)(O)	C(C[4]C[4]N[4]H)(COO)(H)2	O(CH3)(CCO)	111.2140	0.000	1	111.2140	0.000	1	111.0357	0.039	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	O(CH3)(CCO)	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	O(CH3)(CCO)	111.6050	0.000	1	111.6050	0.000	1	112.2920	0.944	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	O(CCHH)(CCO)	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	O(CCHH)(CCO)	112.9790	0.000	1	112.9790	0.000	1	112.2920	0.944	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	O(CCHH)(CCO)	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	O(CCHH)(CCO)	109.0690	0.000	1	109.0690	0.000	1	110.6597	1.613	6	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	O(CCHH)(CCO)	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	O(CCHH)(CCO)	110.9778	1.121	5	110.9778	1.258	5	110.6597	1.613	6	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	O(CH3)(CCO)	110.8058	0.482	4	110.8058	0.232	4	112.6199	14.688	9	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	O(CH3)(CCO)	112.0790	0.000	1	112.0790	0.000	1	112.6199	14.688	9	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	O(CC3)(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	O(CC3)(CCO)	110.0090	0.000	1	110.0090	0.000	1	112.6199	14.688	9	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CC[6]HH)(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	O(CC[6]HH)(CCO)	119.2620	0.153	2	119.2620	0.023	2	112.6199	14.688	9	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	O(CH3)(CCO)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	O(CH3)(CCO)	109.7440	0.000	1	109.7440	0.000	1	112.6199	14.688	9	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:Br-1:H-1:	C-4:C-3:	C(CC[5]BrH)(OC)(O)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	O(CH3)(CCO)	C(CC[5]BrH)(OC)(O)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	O(CH3)(CCO)	110.5600	0.000	1	110.5600	0.000	1	110.5600	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:F-1:F-1:	C-4:C-3:	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	O(CCHH)(CCO)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	O(CCHH)(CCO)	110.8180	0.000	1	110.8180	0.000	1	111.6873	0.593	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:F-1:F-1:	C-4:C-3:	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	O(CCHH)(CCO)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	O(CCHH)(CCO)	112.1220	0.228	2	112.1220	0.052	2	111.6873	0.593	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]B[5,5]N[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]B[5,5]N[5]H)(COO)(H)2	O(CCHH)(CCO)	110.0950	0.000	1	110.0950	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)(H)2	O(CH3)(CCO)	112.6340	0.000	1	112.6340	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]C)(COO)(H)2	O(CH3)(CCO)	110.2950	0.000	1	110.2950	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CCHH)(CCO)	111.1040	2.205	2	111.1040	4.861	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	O(CH3)(CCO)	111.3077	0.856	3	111.3077	0.732	3	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	O(CCHH)(CCO)	110.4050	0.441	2	110.4050	0.195	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	O(CH3)(CCO)	110.7522	0.733	5	110.7522	0.537	5	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	O(CH3)(CCO)	110.5070	0.000	1	110.5070	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	O(CCHH)(CCO)	111.0710	0.000	1	111.0710	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	O(CH3)(CCO)	110.5101	1.174	13	110.5101	1.379	13	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	O(CCHH)(CCO)	110.8497	0.236	3	110.8497	0.056	3	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	O(CH3)(CCO)	111.0325	0.680	2	111.0325	0.462	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]O)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]O)(COO)(H)2	O(CCHH)(CCO)	110.2510	0.000	1	110.2510	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]C)(COO)(H)2	O(CH3)(CCO)	111.2670	0.000	1	111.2670	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]H)(COO)(H)2	O(CCHH)(CCO)	111.8670	2.191	2	111.8670	4.799	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]N)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]N)(COO)(H)2	O(CH3)(CCO)	111.6040	0.000	1	111.6040	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5a]C[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5a]C[5]H)(COO)(H)2	O(CH3)(CCO)	111.8450	0.000	1	111.8450	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCCH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCCH)(CCO)	111.6520	0.000	1	111.6520	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	O(CCHH)(CCO)	112.2360	0.000	1	112.2360	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]N[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]N[5]H)(COO)(H)2	O(CCHH)(CCO)	110.3920	0.000	1	110.3920	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]2O)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]2O)(COO)(H)2	O(CH3)(CCO)	110.1795	0.443	2	110.1795	0.197	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	O(CC3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	O(CC3)(CCO)	110.5340	0.000	1	110.5340	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	O(CCHH)(CCO)	110.4693	0.439	4	110.4693	0.193	4	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	O(CH3)(CCO)	113.7070	0.000	1	113.7070	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	O(CH3)(CCO)	111.5460	0.454	2	111.5460	0.206	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]2)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]2)(COO)(H)2	O(CH3)(CCO)	110.1412	0.602	4	110.1412	0.362	4	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CC3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CC3)(CCO)	111.1100	0.256	2	111.1100	0.066	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	O(CH3)(CCO)	111.0660	0.000	1	111.0660	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CCHH)(CCO)	110.9130	0.897	4	110.9130	0.805	4	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	O(CH3)(CCO)	111.0570	0.745	2	111.0570	0.555	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(H)2	O(CH3)(CCO)	110.8010	0.000	1	110.8010	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	O(CH3)(CCO)	111.6277	0.412	3	111.6277	0.170	3	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	O(CH3)(CCO)	110.1320	0.000	1	110.1320	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	O(CC[6a]HH)(CCO)	111.0875	0.996	2	111.0875	0.993	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	O(CCHH)(CCO)	111.7980	0.000	1	111.7980	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]C)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]C)(COO)(H)2	O(CCHH)(CCO)	108.9700	0.000	1	108.9700	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CC3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CC3)(CCO)	110.1030	0.000	1	110.1030	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CCHH)(CCO)	109.4480	0.000	1	109.4480	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	O(CH3)(CCO)	111.8270	0.831	3	111.8270	0.690	3	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	O(CCHH)(CCO)	110.0590	0.586	4	110.0590	0.344	4	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	O(CH3)(CCO)	111.1562	1.072	6	111.1562	1.149	6	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CC3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CC3)(CCO)	110.2274	1.004	7	110.2274	1.008	7	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CCHH)(CCO)	111.5882	1.321	14	111.5882	1.746	14	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	O(CH3)(CCO)	110.3512	1.137	6	110.3512	1.293	6	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2O)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2O)(COO)(H)2	O(CCHH)(CCO)	112.5590	0.000	1	112.5590	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2Ru)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2Ru)(COO)(H)2	O(CH3)(CCO)	110.5530	0.000	1	110.5530	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	O(CC3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	O(CC3)(CCO)	110.8140	0.000	1	110.8140	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	O(CH3)(CCO)	110.6109	0.711	8	110.6109	0.505	8	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CC3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CC3)(CCO)	110.2025	0.310	2	110.2025	0.096	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CCHH)(CCO)	110.7993	0.706	7	110.7993	0.498	7	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	O(CC[6a]HH)(CCO)	110.7920	0.337	2	110.7920	0.113	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]O)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]O)(COO)(H)2	O(CH3)(CCO)	111.6568	0.515	4	111.6568	0.265	4	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CC3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CC3)(CCO)	108.3795	0.006	2	108.3795	0.000	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CC[5]HH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CC[5]HH)(CCO)	120.0980	0.000	1	120.0980	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	O(CH3)(CCO)	110.8834	0.480	5	110.8834	0.230	5	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CCHH)(CCO)	113.3140	0.000	1	113.3140	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	O(CH3)(CCO)	110.5707	1.463	3	110.5707	2.141	3	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]O)(COO)(H)2	O(CCCH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]O)(COO)(H)2	O(CCCH)(CCO)	111.6370	0.000	1	111.6370	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	O(CCHH)(CCO)	112.5370	0.000	1	112.5370	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]2)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]2)(COO)(H)2	O(CH3)(CCO)	111.0330	0.000	1	111.0330	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]O[5])(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]O[5])(COO)(H)2	O(CCHH)(CCO)	109.1340	0.000	1	109.1340	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[5]C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[5]C)(COO)(H)2	O(CH3)(CCO)	110.1840	0.000	1	110.1840	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	O(CH3)(CCO)	108.6950	0.000	1	108.6950	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6a]C[5]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6a]C[5]H)(COO)(H)2	O(CCHH)(CCO)	110.9400	0.000	1	110.9400	0.000	1	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5]2C)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5]2C)(COO)(H)2	O(CH3)(CCO)	111.3910	1.197	5	111.3910	1.432	5	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(OC)(O)	C(C[5]N[5]O[5]H)(COO)(H)2	O(CH3)(CCO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5]O[5]H)(COO)(H)2	O(CH3)(CCO)	112.2245	0.548	2	112.2245	0.300	2	110.9441	1.654	170	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(CC[5]HH)(OC[6])(O)	C(C[5]C[5,6a]C[5]N)(COO)(H)2	O(C[6]C[6]2H)(CCO)	C(CC[5]HH)(OC[6])(O)	C(C[5]C[5,6a]C[5]N)(COO)(H)2	O(C[6]C[6]2H)(CCO)	111.1870	0.000	1	111.1870	0.000	1	111.1870	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[3x6]2H)(COO)(H)2	O(CH3)(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[3x6]2H)(COO)(H)2	O(CH3)(CCO)	111.8930	0.000	1	111.8930	0.000	1	110.9467	0.502	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CH3)(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]C[6]2)(COO)(H)2	O(CH3)(CCO)	110.1145	0.677	2	110.1145	0.458	2	110.9467	0.502	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]N[6]O[6])(COO)(H)2	O(CH3)(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]N[6]O[6])(COO)(H)2	O(CH3)(CCO)	111.1320	0.532	6	111.1320	0.283	6	110.9467	0.502	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6,6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]O[6]2)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CC[6,6]HH)(OC)(O)	C(C[6,6]C[6,6]O[6]2)(COO)(H)2	O(CC[6a]HH)(CCO)	110.5530	0.000	1	110.5530	0.000	1	110.9467	0.502	10	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:F-1:F-1:	C-4:C-3:	C(CC[6]FF)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(F)2	O(CCHH)(CCO)	C(CC[6]FF)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(F)2	O(CCHH)(CCO)	111.9290	0.000	1	111.9290	0.000	1	111.9290	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(CCHH)(CCO)	113.1590	0.000	1	113.1590	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]C)(COO)(H)2	O(CCHH)(CCO)	113.1430	0.000	1	113.1430	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6,6]H)(COO)(H)2	O(CH3)(CCO)	112.3717	0.478	3	112.3717	0.228	3	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CCHH)(CCO)	111.5400	0.909	2	111.5400	0.827	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(CH3)(CCO)	111.7560	2.161	7	111.7560	4.669	7	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(H)2	O(CH3)(CCO)	111.2245	2.241	2	111.2245	5.021	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CCHH)(CCO)	111.9765	0.064	2	111.9765	0.004	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]C[6]C)(COO)(H)2	O(CH3)(CCO)	110.3160	0.000	1	110.3160	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]N[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]N[6]H)(COO)(H)2	O(CCHH)(CCO)	111.6870	0.997	3	111.6870	0.994	3	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]O[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[5a,6]O[6]H)(COO)(H)2	O(CCHH)(CCO)	111.0377	0.492	6	111.0377	0.242	6	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(H)2	O(CCCH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(H)2	O(CCCH)(CCO)	119.8180	0.000	1	119.8180	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(H)2	O(CH3)(CCO)	109.5980	0.000	1	109.5980	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(H)2	O(CH3)(CCO)	111.8900	1.482	12	111.8900	2.195	12	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]O)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]C[6]O)(COO)(H)2	O(CH3)(CCO)	110.8310	0.175	2	110.8310	0.031	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]N[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]N[6]H)(COO)(H)2	O(CCHH)(CCO)	110.8380	0.000	1	110.8380	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]N[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]N[6]H)(COO)(H)2	O(CH3)(CCO)	111.3830	0.658	2	111.3830	0.432	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]O[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6]O[6]H)(COO)(H)2	O(CCHH)(CCO)	112.9880	0.000	1	112.9880	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]2H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]2H)(COO)(H)2	O(CCHH)(CCO)	106.9200	4.609	4	106.9200	21.240	4	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[5,6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[5,6]H)(COO)(H)2	O(CH3)(CCO)	110.1170	0.000	1	110.1170	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]C)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]C)(COO)(H)2	O(CCHH)(CCO)	111.4355	0.202	2	111.4355	0.041	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]C)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]C)(COO)(H)2	O(CH3)(CCO)	111.9030	0.000	1	111.9030	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)(H)2	O(CC3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)(H)2	O(CC3)(CCO)	110.0916	0.914	5	110.0916	0.835	5	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)(H)2	O(CCHH)(CCO)	110.8319	0.775	14	110.8319	0.600	14	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(H)2	O(CH3)(CCO)	112.1700	0.000	1	112.1700	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[5,6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[5,6]H)(COO)(H)2	O(CH3)(CCO)	111.3260	0.000	1	111.3260	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CC3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CC3)(CCO)	109.2190	1.147	2	109.2190	1.315	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CCHH)(CCO)	111.7695	0.177	2	111.7695	0.032	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(CH3)(CCO)	109.9640	0.885	3	109.9640	0.784	3	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]O[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6,6a]O[6]H)(COO)(H)2	O(CH3)(CCO)	111.9223	0.418	3	111.9223	0.174	3	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2C)(COO)(H)2	O(CH3)(CCO)	111.5494	1.409	5	111.5494	1.986	5	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCCH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCCH)(CCO)	111.9790	0.043	3	111.9790	0.002	3	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CCHH)(CCO)	110.9606	0.727	9	110.9606	0.528	9	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2H)(COO)(H)2	O(CH3)(CCO)	111.6049	0.727	24	111.6049	0.528	24	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2N)(COO)(H)2	O(CH3)(CCO)	109.8235	0.651	2	109.8235	0.424	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CC3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CC3)(CCO)	113.0410	0.000	1	113.0410	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]2O)(COO)(H)2	O(CH3)(CCO)	108.5430	0.000	1	108.5430	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]C)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]C)(COO)(H)2	O(CH3)(CCO)	110.3410	0.000	1	110.3410	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CC3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CC3)(CCO)	113.0840	0.000	1	113.0840	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CCHH)(CCO)	111.9479	2.135	10	111.9479	4.558	10	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]N[6]H)(COO)(H)2	O(CH3)(CCO)	111.6860	0.594	2	111.6860	0.353	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(H)2	O(CCHH)(CCO)	110.2110	0.000	1	110.2110	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CC3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CC3)(CCO)	110.8945	0.993	4	110.8945	0.985	4	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CCHH)(CCO)	111.1937	1.422	11	111.1937	2.021	11	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CC[3]CH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CC[3]CH)(CCO)	110.7120	1.573	2	110.7120	2.473	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(CH3)(CCO)	111.2416	1.016	18	111.2416	1.031	18	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]O)(COO)(H)2	O(CCHH)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6]O[6]O)(COO)(H)2	O(CCHH)(CCO)	112.4355	0.572	2	112.4355	0.327	2	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]C[6a]C[6]N[6])(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]C[6a]C[6]N[6])(COO)(H)2	O(CH3)(CCO)	111.4380	0.000	1	111.4380	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[5a,6]C[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[5a,6]C[6]H)(COO)(H)2	O(CH3)(CCO)	111.7915	1.322	4	111.7915	1.747	4	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[6,6a]C[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[6,6a]C[6]H)(COO)(H)2	O(CH3)(CCO)	110.9310	0.000	1	110.9310	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(OC)(O)	C(C[6]N[6]S[6]H)(COO)(H)2	O(CH3)(CCO)	C(CC[6]HH)(OC)(O)	C(C[6]N[6]S[6]H)(COO)(H)2	O(CH3)(CCO)	112.3140	0.000	1	112.3140	0.000	1	111.3022	2.601	191	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(C[5]C[5,6a]C[5,6]H)(CCO)	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6,6a]N[6]H)(COO)(H)2	O(C[5]C[5,6a]C[5,6]H)(CCO)	111.0900	0.000	1	111.0900	0.000	1	110.4165	0.907	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[5]-4:C-3:	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(C[5]C[5]2H)(CCO)	C(CC[6]HH)(OC[5])(O)	C(C[6]C[6]O[6]H)(COO)(H)2	O(C[5]C[5]2H)(CCO)	109.7430	0.000	1	109.7430	0.000	1	110.4165	0.907	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(CC[6]HH)(OC[6])(O)	C(C[6]C[3,6]C[6]H)(COO)(H)2	O(C[6]C[5,6]C[6]H)(CCO)	C(CC[6]HH)(OC[6])(O)	C(C[6]C[3,6]C[6]H)(COO)(H)2	O(C[6]C[5,6]C[6]H)(CCO)	120.3630	0.000	1	120.3630	0.000	1	122.1257	1.645	4	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(C[6]C[5,6]2H)(CCO)	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]2C)(COO)(H)2	O(C[6]C[5,6]2H)(CCO)	122.0720	0.000	1	122.0720	0.000	1	122.1257	1.645	4	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(C[6]C[5,6]C[6]H)(CCO)	C(CC[6]HH)(OC[6])(O)	C(C[6]C[5,6]C[6]H)(COO)(H)2	O(C[6]C[5,6]C[6]H)(CCO)	123.0340	0.420	2	123.0340	0.176	2	122.1257	1.645	4	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NCHH)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NCHH)(COO)(H)2	O(CH3)(CCO)	109.9610	0.000	1	109.9610	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NCoCC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NCoCC)(COO)(H)2	O(CCHH)(CCO)	109.0690	0.000	1	109.0690	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NCrHH)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NCrHH)(COO)(H)2	O(CCHH)(CCO)	111.2630	0.000	1	111.2630	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NFeCC)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NFeCC)(COO)(H)2	O(CH3)(CCO)	108.5040	0.000	1	108.5040	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NH3)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NH3)(COO)(H)2	O(CCHH)(CCO)	110.8270	0.000	1	110.8270	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NH3)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NH3)(COO)(H)2	O(CH3)(CCO)	110.0730	0.008	2	110.0730	0.000	2	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NMoHH)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NMoHH)(COO)(H)2	O(CCHH)(CCO)	111.1870	0.000	1	111.1870	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NNiCC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NNiCC)(COO)(H)2	O(CCHH)(CCO)	108.7720	0.000	1	108.7720	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NPdHH)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NPdHH)(COO)(H)2	O(CH3)(CCO)	109.9320	0.000	1	109.9320	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NPtCH)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NPtCH)(COO)(H)2	O(CCHH)(CCO)	110.0820	0.000	1	110.0820	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NReCC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OC)(O)	C(NReCC)(COO)(H)2	O(CCHH)(CCO)	108.3365	1.573	2	108.3365	2.475	2	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NReCC)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NReCC)(COO)(H)2	O(CH3)(CCO)	108.1030	0.000	1	108.1030	0.000	1	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OC)(O)	C(NRuHH)(COO)(H)2	O(CH3)(CCO)	C(CHHN)(OC)(O)	C(NRuHH)(COO)(H)2	O(CH3)(CCO)	110.7029	1.014	8	110.7029	1.028	8	110.0065	1.480	22	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	N[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2C)(COO)(H)2	O(CCHH)(CCO)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2C)(COO)(H)2	O(CCHH)(CCO)	106.3850	0.000	1	106.3850	0.000	1	106.3850	0.000	1	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHP)(OC)(O)	C(PC[6a]3)(COO)(H)2	O(CCHH)(CCO)	C(CHHP)(OC)(O)	C(PC[6a]3)(COO)(H)2	O(CCHH)(CCO)	109.6740	0.584	2	109.6740	0.341	2	110.4077	1.785	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	P-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHP)(OC)(O)	C(PO3)(COO)(H)2	O(CC[6a]HH)(CCO)	C(CHHP)(OC)(O)	C(PO3)(COO)(H)2	O(CC[6a]HH)(CCO)	111.8750	0.000	1	111.8750	0.000	1	110.4077	1.785	3	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	S-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[6a]OO)(COO)(H)2	O(CC3)(CCO)	C(CHHS)(OC)(O)	C(SC[6a]OO)(COO)(H)2	O(CC3)(CCO)	109.1830	0.000	1	109.1830	0.000	1	110.8825	5.777	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	4:3:	C-4:O-2:O-1:	S-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHS)(OC)(O)	C(SC[6a]OO)(COO)(H)2	O(CCHH)(CCO)	C(CHHS)(OC)(O)	C(SC[6a]OO)(COO)(H)2	O(CCHH)(CCO)	112.5820	0.000	1	112.5820	0.000	1	110.8825	5.777	2	111.4813	3.682	1138	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:1:1:	5:3:	C-4:O-2:O-1:	C[3]-4:C-3:H-1:H-1:	C[3]-5:C-3:	C(CC[3]HH)(OC[3])(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(C[3]H[3]2CH)(CCO)	C(CC[3]HH)(OC[3])(O)	C(C[3]C[3]O[3]H)(COO)(H)2	O(C[3]H[3]2CH)(CCO)	110.9990	0.000	1	110.9990	0.000	1	110.9990	0.000	1	110.9990	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	2:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-2:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(CC[6a])(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OC)(H)	O(CC[6a])(CCO)	109.5970	0.000	1	109.5970	0.000	1	109.5970	0.000	1	109.5970	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(H)	C(CCHH)(CHO)(OH)(H)	O(CCH)(H)	C(CCHO)(OH)(H)	C(CCHH)(CHO)(OH)(H)	O(CCH)(H)	112.9750	0.000	1	112.9750	0.000	1	112.9750	0.000	1	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NS)(H)	O(CCO)(H)	109.9390	0.000	1	109.9390	0.000	1	112.8976	5.696	8	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NS)(H)	O(CCO)(H)	111.2650	0.000	1	111.2650	0.000	1	112.8976	5.696	8	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CH3)(COO)(NC)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CH3)(COO)(NC)(H)	O(CCO)(H)	115.4793	0.077	3	115.4793	0.006	3	112.8976	5.696	8	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NS)(H)	O(CCO)(H)	110.0930	0.000	1	110.0930	0.000	1	112.8976	5.696	8	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHS)(COO)(NC)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHS)(COO)(NC)(H)	O(CCO)(H)	112.7230	0.721	2	112.7230	0.520	2	112.8976	5.696	8	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CC3)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CC3)(COO)(OH)(H)	O(CCO)(H)	112.8925	0.247	2	112.8925	0.061	2	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CCHH)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CCHH)(COO)(OH)(H)	O(CCO)(H)	112.6577	1.635	12	112.6577	2.672	12	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CCHO)(COO)(OC)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OC)(H)	O(CCO)(H)	112.1064	2.238	23	112.1064	5.009	23	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CCHO)(COO)(OH)(H)	O(CCO)(H)	112.4645	1.729	271	112.4645	2.991	271	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCO)(H)	112.4587	0.889	7	112.4587	0.791	7	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CC[6a]N[6a]H)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CC[6a]N[6a]H)(COO)(OH)(H)	O(CCO)(H)	110.7760	0.000	1	110.7760	0.000	1	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CF3)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CF3)(COO)(OH)(H)	O(CCO)(H)	112.6860	0.000	1	112.6860	0.000	1	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CH3)(COO)(OC)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CH3)(COO)(OC)(H)	O(CCO)(H)	112.6860	1.633	5	112.6860	2.667	5	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CH3)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CH3)(COO)(OH)(H)	O(CCO)(H)	112.9566	1.629	9	112.9566	2.654	9	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:H-1:	C(CCHO)(OH)(O)	C(CHHS)(COO)(OH)(H)	O(CCO)(H)	C(CCHO)(OH)(O)	C(CHHS)(COO)(OH)(H)	O(CCO)(H)	111.5170	1.448	3	111.5170	2.096	3	112.4529	3.002	334	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:S-2:H-1:	C-3:H-1:	C(CCHS)(OH)(O)	C(CH3)(COO)(SC)(H)	O(CCO)(H)	C(CCHS)(OH)(O)	C(CH3)(COO)(SC)(H)	O(CCO)(H)	111.8080	0.000	1	111.8080	0.000	1	111.8080	0.000	1	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:	C(CC[5]HO)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CCO)(H)	C(CC[5]HO)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CCO)(H)	113.5720	0.000	1	113.5720	0.000	1	112.2130	3.694	2	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-3:H-1:	C(CC[5]HO)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)(H)	C(CC[5]HO)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CCO)(H)	110.8540	0.000	1	110.8540	0.000	1	112.2130	3.694	2	112.4615	3.031	346	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-3:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CC[6a]C)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CC[6a]C)(CCO)	111.9030	0.000	1	111.9030	0.000	1	111.9030	0.000	1	110.7267	1.872	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	3:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:C-3:	C(CC[5]HO)(OC[6a])(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(C[6a]C[6a]2)(CCO)	C(CC[5]HO)(OC[6a])(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(C[6a]C[6a]2)(CCO)	110.1385	1.292	2	110.1385	1.669	2	110.1385	1.669	2	110.7267	1.872	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-2:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)(CN)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)(CN)(H)	O(CCHH)(CCO)	109.7420	0.000	1	109.7420	0.000	1	109.7420	0.000	1	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CBrHH)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CBrHH)(COO)(NC)(H)	O(CH3)(CCO)	111.7020	0.000	1	111.7020	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NC)(H)	O(CH3)(CCO)	110.2520	0.000	1	110.2520	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NC)(H)	O(CH3)(CCO)	112.0030	0.000	1	112.0030	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCO)(COO)(NC)(H)	O(CC[6a]CH)(CCO)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NC)(H)	O(CC[6a]CH)(CCO)	111.4290	0.000	1	111.4290	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NC)(H)	O(CH3)(CCO)	113.0657	1.114	3	113.0657	1.241	3	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NP)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NP)(H)	O(CH3)(CCO)	112.5270	0.000	1	112.5270	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]CH)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5]CH)(COO)(NC)(H)	O(CH3)(CCO)	113.9610	0.000	1	113.9610	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NC)(H)	O(CH3)(CCO)	110.7180	0.000	1	110.7180	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NC)(H)	O(CH3)(CCO)	109.3810	0.000	1	109.3810	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NC)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NC)(H)	O(CC3)(CCO)	112.8620	0.000	1	112.8620	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NC)(H)	O(CH3)(CCO)	111.2260	0.000	1	111.2260	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NS)(H)	O(CH3)(CCO)	110.7640	0.000	1	110.7640	0.000	1	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NC)(H)	O(CH3)(CCO)	111.0383	1.819	3	111.0383	3.308	3	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	O(CCHH)(CCO)	111.2293	1.826	4	111.2293	3.335	4	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NC)(H)	O(CH3)(CCO)	114.5820	1.960	2	114.5820	3.842	2	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NC)(H)	O(CH3)(CCO)	110.5695	2.101	2	110.5695	4.413	2	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NP)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NP)(H)	O(CCCH)(CCO)	110.4593	0.886	3	110.4593	0.785	3	111.6334	2.861	28	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCCH)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCCH)(COO)(OH)(H)	O(CCHH)(CCO)	111.9370	0.520	2	111.9370	0.271	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCCO)(COO)(OC)(H)	O(CC3)(CCO)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OC)(H)	O(CC3)(CCO)	108.7040	0.000	1	108.7040	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	O(CC3)(CCO)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	O(CC3)(CCO)	109.6450	0.000	1	109.6450	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCCO)(COO)(OH)(H)	O(CCHH)(CCO)	110.8730	0.000	1	110.8730	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CCCH)(CCO)	112.6580	0.000	1	112.6580	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CC[5]CH)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CC[5]CH)(CCO)	108.4070	0.000	1	108.4070	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OC)(H)	O(CH3)(CCO)	109.7080	0.000	1	109.7080	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	O(CCHH)(CCO)	111.1790	0.862	3	111.1790	0.744	3	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OH)(H)	O(CH3)(CCO)	112.1560	0.000	1	112.1560	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OS)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OS)(H)	O(CH3)(CCO)	111.8420	0.000	1	111.8420	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	O(CCCH)(CCO)	110.7525	0.053	2	110.7525	0.003	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	O(CC[6a]CH)(CCO)	C(CCHO)(OC)(O)	C(CCHH)(COO)(OSi)(H)	O(CC[6a]CH)(CCO)	118.6510	0.000	1	118.6510	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHN)(COO)(OC)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OC)(H)	O(CH3)(CCO)	113.1293	1.347	3	113.1293	1.813	3	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CC3)(CCO)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CC3)(CCO)	110.9640	1.592	2	110.9640	2.536	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CCHH)(CCO)	111.9675	0.528	2	111.9675	0.279	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CCHN)(COO)(OH)(H)	O(CH3)(CCO)	112.2800	1.105	2	112.2800	1.220	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CC3)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CC3)(CCO)	112.5530	0.000	1	112.5530	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CCCH)(CCO)	116.6940	0.000	1	116.6940	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OC)(H)	O(CH3)(CCO)	112.3770	0.000	1	112.3770	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	O(CC3)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	O(CC3)(CCO)	110.3410	1.092	2	110.3410	1.192	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OH)(H)	O(CCHH)(CCO)	113.4840	0.000	1	113.4840	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	O(CCHH)(CCO)	114.2770	0.000	1	114.2770	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CCHO)(COO)(OS)(H)	O(CH3)(CCO)	108.6530	0.000	1	108.6530	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	O(CC3)(CCO)	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	O(CC3)(CCO)	111.1365	0.805	2	111.1365	0.649	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CC[5]HN)(COO)(OH)(H)	O(CH3)(CCO)	114.1437	1.227	3	114.1437	1.506	3	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[5a]HH)(COO)(OS)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CC[5a]HH)(COO)(OS)(H)	O(CH3)(CCO)	108.0970	0.000	1	108.0970	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCCH)(CCO)	115.0360	0.000	1	115.0360	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CCHH)(CCO)	110.6670	0.000	1	110.6670	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HH)(COO)(OH)(H)	O(CH3)(CCO)	111.8550	0.000	1	111.8550	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CCHH)(CCO)	111.9110	0.000	1	111.9110	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OH)(H)	O(CH3)(CCO)	112.2275	0.853	2	112.2275	0.728	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OSi)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HN)(COO)(OSi)(H)	O(CH3)(CCO)	114.8035	0.299	2	114.8035	0.089	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]HO)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]HO)(COO)(OH)(H)	O(CH3)(CCO)	111.3980	0.000	1	111.3980	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CC[6a]N[5a]H)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CC[6a]N[5a]H)(COO)(OH)(H)	O(CCHH)(CCO)	111.0380	0.000	1	111.0380	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCl3)(COO)(OH)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CCl3)(COO)(OH)(H)	O(CCCH)(CCO)	112.5370	0.000	1	112.5370	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CCl3)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CCl3)(COO)(OH)(H)	O(CCHH)(CCO)	112.9680	0.000	1	112.9680	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CF3)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CF3)(COO)(OH)(H)	O(CCHH)(CCO)	111.1157	0.812	7	111.1157	0.660	7	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CF3)(COO)(OH)(H)	O(CC[6a]HH)(CCO)	C(CCHO)(OC)(O)	C(CF3)(COO)(OH)(H)	O(CC[6a]HH)(CCO)	111.5125	0.161	2	111.5125	0.026	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CFFH)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CFFH)(COO)(OH)(H)	O(CCHH)(CCO)	110.2870	0.000	1	110.2870	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CCCH)(CCO)	111.2948	1.849	13	111.2948	3.418	13	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CCHH)(CCO)	111.0570	0.000	1	111.0570	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CC[6a]HH)(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OC)(H)	O(CC[6a]HH)(CCO)	111.6870	0.000	1	111.6870	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OH)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OH)(H)	O(CCCH)(CCO)	111.8597	1.026	3	111.8597	1.053	3	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OH)(H)	O(CH3)(CCO)	111.1490	0.000	1	111.1490	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OS)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OS)(H)	O(CH3)(CCO)	107.6360	0.000	1	107.6360	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CH3)(COO)(OSn)(H)	O(CCCH)(CCO)	C(CCHO)(OC)(O)	C(CH3)(COO)(OSn)(H)	O(CCCH)(CCO)	111.8020	0.000	1	111.8020	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	O(CCHH)(CCO)	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	O(CCHH)(CCO)	111.5170	0.000	1	111.5170	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CHHS)(COO)(OH)(H)	O(CH3)(CCO)	109.5480	1.189	2	109.5480	1.415	2	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(OC)(O)	C(CN[5]CH)(COO)(OSi)(H)	O(CH3)(CCO)	C(CCHO)(OC)(O)	C(CN[5]CH)(COO)(OSi)(H)	O(CH3)(CCO)	109.6960	0.000	1	109.6960	0.000	1	111.6458	3.587	86	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:S-2:F-1:	C-4:C-3:	C(CCFS)(OC)(O)	C(CC[6a]HH)(COO)(SN)(F)	O(CH3)(CCO)	C(CCFS)(OC)(O)	C(CC[6a]HH)(COO)(SN)(F)	O(CH3)(CCO)	109.5790	0.000	1	109.5790	0.000	1	109.5790	0.000	1	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:S-2:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(CCHH)(COO)(SC)(H)	O(CCCH)(CCO)	C(CCHS)(OC)(O)	C(CCHH)(COO)(SC)(H)	O(CCCH)(CCO)	110.9130	0.863	3	110.9130	0.745	3	110.7005	0.677	4	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:S-2:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(CC[6a]HH)(COO)(SC)(H)	O(CH3)(CCO)	C(CCHS)(OC)(O)	C(CC[6a]HH)(COO)(SC)(H)	O(CH3)(CCO)	110.0630	0.000	1	110.0630	0.000	1	110.7005	0.677	4	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[3,6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[3,6]HO)(OC)(O)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	O(CCHH)(CCO)	C(CC[3,6]HO)(OC)(O)	C(C[3,6]C[3,6]C[6]O[3])(COO)(OC)(H)	O(CCHH)(CCO)	111.7400	0.000	1	111.7400	0.000	1	111.7400	0.000	1	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:N-2:H-1:	C-4:C-3:	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CC3)(CCO)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CC3)(CCO)	109.7080	0.000	1	109.7080	0.000	1	110.1120	0.178	5	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:N-2:H-1:	C-4:C-3:	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CCHH)(CCO)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CCHH)(CCO)	110.4057	0.177	3	110.4057	0.031	3	110.1120	0.178	5	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:N-2:H-1:	C-4:C-3:	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CH3)(CCO)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(NC)(H)	O(CH3)(CCO)	109.6350	0.000	1	109.6350	0.000	1	110.1120	0.178	5	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[3]HO)(OC)(O)	C(C[3]C[3]2H)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[3]HO)(OC)(O)	C(C[3]C[3]2H)(COO)(OH)(H)	O(CH3)(CCO)	110.6450	0.000	1	110.6450	0.000	1	110.4835	0.052	2	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[3]HO)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	O(CCHH)(CCO)	C(CC[3]HO)(OC)(O)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	O(CCHH)(CCO)	110.3220	0.000	1	110.3220	0.000	1	110.4835	0.052	2	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[4]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[4]HO)(OC)(O)	C(C[4]C[4]2O)(COO)(OC)(H)	O(CCHH)(CCO)	C(CC[4]HO)(OC)(O)	C(C[4]C[4]2O)(COO)(OC)(H)	O(CCHH)(CCO)	111.3320	0.000	1	111.3320	0.000	1	111.3320	0.000	1	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	O(CH3)(CCO)	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	O(CH3)(CCO)	112.8910	0.000	1	112.8910	0.000	1	111.3925	4.491	2	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5,6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	O(CH3)(CCO)	109.8940	0.000	1	109.8940	0.000	1	111.3925	4.491	2	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-2:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	O(CCHH)(CCO)	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:N-2:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	O(CH3)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	O(CH3)(CCO)	112.6810	1.471	2	112.6810	2.163	2	111.9310	2.769	3	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:N-2:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	O(CCHH)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	O(CCHH)(CCO)	110.4310	0.000	1	110.4310	0.000	1	111.9310	2.769	3	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	O(CC3)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	O(CC3)(CCO)	109.9440	0.629	2	109.9440	0.396	2	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	O(CH3)(CCO)	114.6220	0.018	2	114.6220	0.000	2	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2H)(COO)(OSi)(H)	O(CH3)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2H)(COO)(OSi)(H)	O(CH3)(CCO)	109.1520	0.000	1	109.1520	0.000	1	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2O)(COO)(OH)(H)	O(CCCH)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2O)(COO)(OH)(H)	O(CCCH)(CCO)	111.6800	0.000	1	111.6800	0.000	1	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2O)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2O)(COO)(OH)(H)	O(CH3)(CCO)	112.0250	0.000	1	112.0250	0.000	1	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	O(CCHH)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	O(CCHH)(CCO)	112.8790	0.000	2	112.8790	0.000	2	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	O(CH3)(CCO)	111.7570	0.000	1	111.7570	0.000	1	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	O(CH3)(CCO)	113.8737	0.226	3	113.8737	0.051	3	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[5]HO)(OC)(O)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	O(CCHH)(CCO)	C(CC[5]HO)(OC)(O)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	O(CCHH)(CCO)	111.5290	0.000	1	111.5290	0.000	1	112.3324	3.210	14	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-2:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)(CN)(H)	O(CC[6a]HH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)(CN)(H)	O(CC[6a]HH)(CCO)	110.9280	0.000	1	110.9280	0.000	1	110.9280	0.000	1	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:N-2:H-1:	C-4:C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	O(CCHH)(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(COO)(NC)(H)	O(CCHH)(CCO)	110.1770	0.000	1	110.1770	0.000	1	110.1770	0.000	1	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	O(CCHH)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]C[6]O)(COO)(OH)(H)	O(CCHH)(CCO)	110.4600	0.000	1	110.4600	0.000	1	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	O(CC3)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[5,6]N[6]H)(COO)(OH)(H)	O(CC3)(CCO)	110.4450	0.000	1	110.4450	0.000	1	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	O(CCHH)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)(OH)(H)	O(CCHH)(CCO)	111.0980	0.000	1	111.0980	0.000	1	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]C)(COO)(OH)(H)	O(CH3)(CCO)	110.8320	0.000	1	110.8320	0.000	1	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	O(CH3)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	O(CH3)(CCO)	113.3205	0.511	2	113.3205	0.261	2	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	O(CH3)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6,6]C[6]H)(COO)(OH)(H)	O(CH3)(CCO)	112.7910	0.249	3	112.7910	0.062	3	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OC)(H)	O(CH3)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OC)(H)	O(CH3)(CCO)	109.9750	0.000	1	109.9750	0.000	1	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OSi)(H)	O(CCHH)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6]2H)(COO)(OSi)(H)	O(CCHH)(CCO)	109.2220	0.000	1	109.2220	0.000	1	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CC[6]HO)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(OS)(H)	O(CCHH)(CCO)	C(CC[6]HO)(OC)(O)	C(C[6]C[6]O[6]C)(COO)(OS)(H)	O(CCHH)(CCO)	109.3710	0.000	1	109.3710	0.000	1	111.3681	2.423	12	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:1:	4:3:	C-4:O-2:O-1:	P[6]-4:C-3:O-2:H-1:	C-4:C-3:	C(CP[6]HO)(OC)(O)	C(P[6]O[6]2O)(COO)(OH)(H)	O(CH3)(CCO)	C(CP[6]HO)(OC)(O)	C(P[6]O[6]2O)(COO)(OH)(H)	O(CH3)(CCO)	110.7240	0.819	3	110.7240	0.671	3	110.7240	0.671	3	111.5399	3.048	166	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:1:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CCHH)(COO)(CN)(OC)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CCHH)(COO)(CN)(OC)	O(CCO)(H)	110.0530	0.000	1	110.0530	0.000	1	114.2020	34.428	2	114.2020	34.428	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	3:1:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CF3)(COO)(CC)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CF3)(COO)(CC)(OH)	O(CCO)(H)	118.3510	0.000	1	118.3510	0.000	1	114.2020	34.428	2	114.2020	34.428	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[5a]HH)(COO)(CC)(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CC[5a]HH)(COO)(CC)(OH)	O(CCHH)(CCO)	109.9590	0.000	1	109.9590	0.000	1	110.5615	0.726	2	110.7130	0.409	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-2:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]HN)(COO)(CN)(OC)	O(CC3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HN)(COO)(CN)(OC)	O(CC3)(CCO)	111.1640	0.000	1	111.1640	0.000	1	110.5615	0.726	2	110.7130	0.409	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:O-2:O-2:	C-4:C-3:	C(CC[5]OO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)2	O(CH3)(CCO)	C(CC[5]OO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)2	O(CH3)(CCO)	111.3160	0.000	1	111.3160	0.000	1	111.3160	0.000	1	110.7130	0.409	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:2:2:	4:3:	C-4:O-2:O-1:	Si-4:C-3:O-2:S-2:	C-4:C-3:	C(CSiOS)(OC)(O)	C(SiC[6a]2C)(COO)(OH)(SC)	O(CC3)(CCO)	C(CSiOS)(OC)(O)	C(SiC[6a]2C)(COO)(OH)(SC)	O(CC3)(CCO)	110.4130	0.000	1	110.4130	0.000	1	110.4130	0.000	1	110.7130	0.409	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCHH)(COO)2(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCHH)(COO)2(H)	O(CCO)(H)	113.1298	1.258	6	113.1298	1.581	6	113.1672	1.266	9	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CC[6]CH)(CNO)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CC[6]CH)(CNO)(COO)(H)	O(CCO)(H)	112.5940	0.000	1	112.5940	0.000	1	113.1672	1.266	9	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CC[6a]2H)(CC[6a]O)(COO)(H)	O(CCO)(H)	112.6800	0.000	1	112.6800	0.000	1	113.1672	1.266	9	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CC[6a]HH)(COO)2(H)	O(CCO)(H)	114.4520	0.000	1	114.4520	0.000	1	113.1672	1.266	9	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC3)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC3)(COO)(NCH)(H)	O(CCO)(H)	112.9300	0.472	2	112.9300	0.223	2	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCC)(H)	O(CCO)(H)	113.1904	1.259	5	113.1904	1.585	5	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NCH)(H)	O(CCO)(H)	113.0735	1.713	26	113.0735	2.933	26	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCCH)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCCH)(COO)(NHS)(H)	O(CCO)(H)	112.8170	1.822	6	112.8170	3.319	6	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCC)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCC)(H)	O(CCO)(H)	113.6625	0.176	2	113.6625	0.031	2	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)(H)	112.1416	0.970	40	112.1416	0.941	40	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NCS)(H)	O(CCO)(H)	117.7230	0.000	1	117.7230	0.000	1	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHH)(COO)(NHS)(H)	O(CCO)(H)	112.3708	1.818	13	112.3708	3.304	13	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHO)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHO)(COO)(NCH)(H)	O(CCO)(H)	110.6170	0.000	1	110.6170	0.000	1	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHO)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHO)(COO)(NHS)(H)	O(CCO)(H)	109.3470	0.000	1	109.3470	0.000	1	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[5]HH)(COO)(NHH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[5]HH)(COO)(NHH)(H)	O(CCO)(H)	116.7790	0.000	1	116.7790	0.000	1	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCO)(H)	112.2879	2.068	7	112.2879	4.278	7	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHH)(H)	O(CCO)(H)	115.9470	0.000	1	115.9470	0.000	1	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[5a]HH)(COO)(NHS)(H)	O(CCO)(H)	111.9520	0.000	1	111.9520	0.000	1	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CCO)(H)	112.6910	0.392	2	112.6910	0.153	2	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCO)(H)	111.7260	0.809	3	111.7260	0.654	3	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCO)(H)	112.8451	1.955	34	112.8451	3.821	34	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CCO)(H)	112.4540	0.582	3	112.4540	0.339	3	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CH3)(COO)(NCC)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CH3)(COO)(NCC)(H)	O(CCO)(H)	111.5010	0.733	2	111.5010	0.537	2	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CH3)(COO)(NCH)(H)	O(CCO)(H)	112.1002	1.355	18	112.1002	1.837	18	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CH3)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CH3)(COO)(NHS)(H)	O(CCO)(H)	114.4830	2.226	5	114.4830	4.957	5	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCC)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCC)(H)	O(CCO)(H)	118.3810	0.822	2	118.3810	0.675	2	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NCH)(H)	O(CCO)(H)	112.2180	1.014	2	112.2180	1.028	2	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHO)(COO)(NHS)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHO)(COO)(NHS)(H)	O(CCO)(H)	111.1240	0.000	1	111.1240	0.000	1	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHS)(COO)(NCH)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHS)(COO)(NCH)(H)	O(CCO)(H)	113.9829	1.792	10	113.9829	3.211	10	112.7558	3.255	189	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCCS)(NReC)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCCS)(NReC)(COO)(H)	O(CCO)(H)	111.4990	0.000	1	111.4990	0.000	1	111.7925	0.172	2	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCO)(H)	112.0860	0.000	1	112.0860	0.000	1	111.7925	0.172	2	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	O(CCO)(H)	113.5100	0.000	1	113.5100	0.000	1	112.7140	1.151	3	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCO)(H)	112.3160	1.162	2	112.3160	1.351	2	112.7140	1.151	3	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:H-1:	C(CC[6a]C[5]H)(OH)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	O(CCO)(H)	C(CC[6a]C[5]H)(OH)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	O(CCO)(H)	116.1510	0.000	1	116.1510	0.000	1	116.1510	0.000	1	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-3:H-1:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCO)(H)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCO)(H)	113.3815	1.703	2	113.3815	2.902	2	113.3815	2.902	2	112.7863	3.136	206	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	3:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-3:N-3:	C(CCHN)(ON)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)(NCC)	C(CCHN)(ON)(O)	C(CCHH)(COO)(NCH)(H)	O(CCO)(NCC)	108.1030	0.000	1	108.1030	0.000	1	108.1030	0.000	1	108.1030	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:Cl-1:	C-4:C-3:	C(CClCC)(OC)(O)	C(CCHH)(COO)2(Cl)	O(CH3)(CCO)	C(CClCC)(OC)(O)	C(CCHH)(COO)2(Cl)	O(CH3)(CCO)	109.1188	1.474	4	109.1188	2.173	4	109.1188	2.173	4	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:F-1:	C-4:C-3:	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	O(CH3)(CCO)	C(CCCF)(OC)(O)	C(CCHH)(COO)2(F)	O(CH3)(CCO)	111.0820	0.678	4	111.0820	0.459	4	110.8138	0.821	13	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:F-1:	C-4:C-3:	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	O(CH3)(CCO)	C(CCCF)(OC)(O)	C(CC[6a]CH)(COO)2(F)	O(CH3)(CCO)	110.5254	0.925	8	110.5254	0.856	8	110.8138	0.821	13	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:F-1:	C-4:C-3:	C(CCCF)(OC)(O)	C(CH3)(CCO)(COO)(F)	O(CC[5]CH)(CCO)	C(CCCF)(OC)(O)	C(CH3)(CCO)(COO)(F)	O(CC[5]CH)(CCO)	112.0490	0.000	1	112.0490	0.000	1	110.8138	0.821	13	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC3)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC3)(COO)2(H)	O(CCHH)(CCO)	110.3155	0.508	2	110.3155	0.258	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	O(CC3)(CCO)	109.3315	0.564	2	109.3315	0.318	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCCH)(COO)2(H)	O(CH3)(CCO)	110.5690	0.592	14	110.5690	0.351	14	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCO)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCCO)(COO)2(H)	O(CH3)(CCO)	111.1555	0.374	2	111.1555	0.140	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CCC)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CCC)(COO)(H)	O(CCHH)(CCO)	112.3460	0.000	1	112.3460	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CCH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CCH)(COO)(H)	O(CH3)(CCO)	111.4820	0.000	1	111.4820	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(COO)2(H)	O(CH3)(CCO)	110.6196	0.997	10	110.6196	0.994	10	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CCH)(COO)(H)	O(CCHH)(CCO)	110.4600	0.716	2	110.4600	0.512	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(CCO)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CCO)(COO)(H)	O(CCHH)(CCO)	111.1783	0.383	3	111.1783	0.147	3	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(CNO)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CNO)(COO)(H)	O(CCHH)(CCO)	110.1450	0.000	1	110.1450	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(COO)2(H)	O(CCHH)(CCO)	111.7070	1.077	4	111.7070	1.161	4	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHP)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHP)(COO)2(H)	O(CCHH)(CCO)	110.0350	1.598	2	110.0350	2.554	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	O(CCHH)(CCO)	110.7340	0.139	2	110.7340	0.019	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[5]CH)(COO)2(H)	O(CH3)(CCO)	109.3985	2.002	6	109.3985	4.008	6	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5]HH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[5]HH)(COO)2(H)	O(CH3)(CCO)	110.8955	3.183	4	110.8955	10.134	4	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5]HO)(CCH)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[5]HO)(CCH)(COO)(H)	O(CC3)(CCO)	110.1530	0.000	1	110.1530	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCO)(COO)(H)	O(CH3)(CCO)	111.1113	0.337	3	111.1113	0.114	3	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]CH)(COO)2(H)	O(CCHH)(CCO)	111.3759	0.820	10	111.3759	0.672	10	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	O(CCHH)(CCO)	111.0449	1.673	10	111.0449	2.799	10	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(H)	O(CH3)(CCO)	112.4090	1.416	2	112.4090	2.004	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	O(CC3)(CCO)	108.5190	0.000	1	108.5190	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	O(CC[5a]HH)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]HH)(COO)2(H)	O(CC[5a]HH)(CCO)	118.0360	0.000	1	118.0360	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6,6]HH)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6,6]HH)(COO)2(H)	O(CCHH)(CCO)	110.8515	0.161	2	110.8515	0.026	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6]CH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6]CH)(COO)2(H)	O(CH3)(CCO)	111.0678	0.751	8	111.0678	0.564	8	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	O(CCHH)(CCO)	110.4775	1.807	2	110.4775	3.264	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6]HH)(COO)2(H)	O(CH3)(CCO)	111.3708	0.732	4	111.3708	0.535	4	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]2C)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]2C)(COO)2(H)	O(CCHH)(CCO)	109.5925	1.568	2	109.5925	2.458	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCC)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCC)(COO)(H)	O(CCHH)(CCO)	111.7600	0.000	1	111.7600	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCO)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCO)(COO)(H)	O(CH3)(CCO)	110.1330	0.000	1	110.1330	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[5]N)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[5]N)(COO)(H)	O(CCHH)(CCO)	110.0290	0.000	1	110.0290	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]O)(COO)(H)	O(CCHH)(CCO)	110.5395	0.431	2	110.5395	0.185	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CCCH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CCCH)(CCO)	109.9490	0.095	2	109.9490	0.009	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CCHH)(CCO)	110.6240	0.780	6	110.6240	0.608	6	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(COO)2(H)	O(CH3)(CCO)	110.0270	0.946	4	110.0270	0.895	4	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(H)	O(CCHH)(CCO)	111.0117	0.619	3	111.0117	0.384	3	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	O(CCHH)(CCO)	111.2485	1.097	2	111.2485	1.203	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]C[5]H)(COO)2(H)	O(CH3)(CCO)	111.8980	1.813	2	111.8980	3.287	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCH)(COO)(H)	O(CH3)(CCO)	111.7730	0.000	1	111.7730	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(H)	O(CCHH)(CCO)	110.2610	0.000	1	110.2610	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	O(CCHH)(CCO)	109.2925	1.350	2	109.2925	1.822	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(COO)2(H)	O(CH3)(CCO)	111.4867	0.903	6	111.4867	0.815	6	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(COO)2(H)	O(CCHH)(CCO)	110.8140	0.808	6	110.8140	0.652	6	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(H)	O(CCHH)(CCO)	112.0810	0.028	2	112.0810	0.001	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCO)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCO)(COO)(H)	O(CC3)(CCO)	111.5580	0.000	1	111.5580	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	O(CCHH)(CCO)	110.5270	0.830	2	110.5270	0.689	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HP)(COO)2(H)	O(CH3)(CCO)	110.5865	0.880	6	110.5865	0.775	6	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HS)(CNO)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HS)(CNO)(COO)(H)	O(CCHH)(CCO)	111.6240	0.000	1	111.6240	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N[5]H)(CCC)(COO)(H)	O(CCHH)(CCO)	110.4727	1.307	3	110.4727	1.709	3	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(H)	O(CCHH)(CCO)	110.5970	0.385	5	110.5970	0.148	5	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]N[6]H)(COO)2(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]N[6]H)(COO)2(H)	O(CCHH)(CCO)	111.3275	0.220	2	111.3275	0.048	2	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	O(CCCH)(CCO)	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	O(CCCH)(CCO)	109.3960	0.000	1	109.3960	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CH3)(CCO)(COO)(H)	O(CH3)(CCO)	112.0710	0.000	1	112.0710	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)(CNO)(COO)(H)	O(CC[6a]HH)(CCO)	C(CCCH)(OC)(O)	C(CH3)(CNO)(COO)(H)	O(CC[6a]HH)(CCO)	111.7840	0.000	1	111.7840	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CN[6a]HH)(CCC)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CN[6a]HH)(CCC)(COO)(H)	O(CH3)(CCO)	110.9810	0.000	1	110.9810	0.000	1	110.8404	1.629	168	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:F-1:	C-4:C-3:	C(CCFN)(OC)(O)	C(CC[6a]CH)(COO)(NOO)(F)	O(CCHH)(CCO)	C(CCFN)(OC)(O)	C(CC[6a]CH)(COO)(NOO)(F)	O(CCHH)(CCO)	108.2450	0.000	1	108.2450	0.000	1	108.2450	0.000	1	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CAsHH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CAsHH)(COO)(NCH)(H)	O(CH3)(CCO)	110.6610	0.000	1	110.6610	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NCH)(H)	O(CC3)(CCO)	111.6240	0.000	1	111.6240	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NCH)(H)	O(CH3)(CCO)	111.1730	0.000	1	111.1730	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NCN)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NCN)(H)	O(CCHH)(CCO)	109.3305	0.665	2	109.3305	0.443	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NHS)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NHS)(H)	O(CCHH)(CCO)	110.3143	1.377	3	110.3143	1.897	3	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC3)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC3)(COO)(NHS)(H)	O(CH3)(CCO)	111.3840	0.000	1	111.3840	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCC)(H)	O(CH3)(CCO)	108.5520	0.000	1	108.5520	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CC3)(CCO)	109.9071	1.520	8	109.9071	2.312	8	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CCCH)(CCO)	110.6867	1.147	9	110.6867	1.315	9	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CCHH)(CCO)	111.1318	1.693	6	111.1318	2.866	6	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CC[5a]HH)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CC[5a]HH)(CCO)	112.2500	0.000	1	112.2500	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	111.5277	0.723	4	111.5277	0.523	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCH)(H)	O(CH3)(CCO)	111.7222	2.200	41	111.7222	4.841	41	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NCS)(H)	O(CH3)(CCO)	110.1780	0.000	1	110.1780	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	O(CCHH)(CCO)	110.9010	1.188	4	110.9010	1.411	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(COO)(NHS)(H)	O(CH3)(CCO)	111.2373	1.645	4	111.2373	2.706	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCO)(COO)(NCC)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NCC)(H)	O(CCHH)(CCO)	110.6280	0.000	1	110.6280	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	O(CCHH)(CCO)	111.2990	0.000	2	111.2990	0.000	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CCCO)(COO)(NHS)(H)	O(CC[6a]HH)(CCO)	111.0960	1.008	2	111.0960	1.017	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	O(CC[6a]HH)(CCO)	110.4670	1.007	2	110.4670	1.014	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCC)(H)	O(CH3)(CCO)	111.2310	1.216	5	111.2310	1.478	5	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CC3)(CCO)	109.8417	0.705	7	109.8417	0.497	7	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CCCH)(CCO)	109.9760	0.093	2	109.9760	0.009	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CCHH)(CCO)	111.6331	1.334	8	111.6331	1.778	8	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	111.2954	1.290	9	111.2954	1.663	9	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCH)(H)	O(CH3)(CCO)	111.1491	1.363	74	111.1491	1.858	74	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	O(CC[6a]HH)(CCO)	111.0615	0.985	2	111.0615	0.970	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NCS)(H)	O(CH3)(CCO)	109.8268	0.702	4	109.8268	0.492	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHP)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHP)(H)	O(CH3)(CCO)	112.4530	2.410	2	112.4530	5.807	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	O(CCCH)(CCO)	114.0000	0.000	1	114.0000	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(COO)(NHS)(H)	O(CH3)(CCO)	110.0660	0.633	3	110.0660	0.400	3	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	O(CCCH)(CCO)	113.4310	0.000	1	113.4310	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCH)(H)	O(CH3)(CCO)	111.1340	1.919	4	111.1340	3.681	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NCS)(H)	O(CH3)(CCO)	110.6300	0.424	2	110.6300	0.180	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHO)(COO)(NHS)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCHO)(COO)(NHS)(H)	O(CCHH)(CCO)	112.2860	0.000	2	112.2860	0.000	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCOO)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCOO)(COO)(NCH)(H)	O(CCHH)(CCO)	110.8760	0.000	1	110.8760	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	O(CC3)(CCO)	109.9550	0.000	1	109.9550	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NCH)(H)	O(CH3)(CCO)	110.3620	0.000	1	110.3620	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(COO)(NHS)(H)	O(CH3)(CCO)	110.9290	0.000	1	110.9290	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]HO)(COO)(NOO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[5]HO)(COO)(NOO)(H)	O(CCHH)(CCO)	110.1100	0.000	1	110.1100	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NHS)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]CH)(COO)(NHS)(H)	O(CCHH)(CCO)	110.8970	0.000	1	110.8970	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	O(CCHH)(CCO)	111.5300	1.454	2	111.5300	2.114	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCC)(H)	O(CH3)(CCO)	111.1820	1.372	2	111.1820	1.882	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CCCH)(CCO)	109.8900	0.000	1	109.8900	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	110.7710	0.000	1	110.7710	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(COO)(NCH)(H)	O(CH3)(CCO)	111.1557	1.210	25	111.1557	1.464	25	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]HO)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HO)(COO)(NCH)(H)	O(CH3)(CCO)	113.2860	0.000	1	113.2860	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CC3)(CCO)	110.9520	0.506	5	110.9520	0.256	5	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CCHH)(CCO)	111.0680	0.612	2	111.0680	0.375	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6]HH)(COO)(NCH)(H)	O(CH3)(CCO)	110.1460	0.199	2	110.1460	0.040	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NCH)(H)	O(CH3)(CCO)	111.4210	0.000	1	111.4210	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NHH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]2H)(COO)(NHH)(H)	O(CC3)(CCO)	111.4330	0.000	1	111.4330	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	O(CC3)(CCO)	110.9870	0.013	2	110.9870	0.000	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCC)(H)	O(CH3)(CCO)	111.4480	0.000	1	111.4480	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	O(CCHH)(CCO)	112.6140	0.000	1	112.6140	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NCH)(H)	O(CH3)(CCO)	110.2290	0.000	1	110.2290	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NHH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CH)(COO)(NHH)(H)	O(CC3)(CCO)	111.3180	0.000	1	111.3180	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]CO)(COO)(NHH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CO)(COO)(NHH)(H)	O(CH3)(CCO)	111.9050	0.000	1	111.9050	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]ClH)(COO)(NHN)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]ClH)(COO)(NHN)(H)	O(CCHH)(CCO)	109.5390	3.072	2	109.5390	9.435	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]FH)(COO)(NCC)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]FH)(COO)(NCC)(H)	O(CC3)(CCO)	111.5722	1.235	5	111.5722	1.525	5	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CCCH)(CCO)	109.9320	0.000	1	109.9320	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCC)(H)	O(CH3)(CCO)	112.6248	1.753	4	112.6248	3.074	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CC3)(CCO)	110.2838	1.683	5	110.2838	2.833	5	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCCH)(CCO)	110.0330	0.000	1	110.0330	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CCHH)(CCO)	110.6371	0.740	16	110.6371	0.548	16	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	110.7830	1.329	2	110.7830	1.767	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCH)(H)	O(CH3)(CCO)	111.4579	1.657	98	111.4579	2.747	98	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCO)(H)	O(CH3)(CCO)	111.3830	1.297	2	111.3830	1.682	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NCS)(H)	O(CH3)(CCO)	110.4073	0.428	3	110.4073	0.183	3	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CCCH)(CCO)	111.3290	0.000	1	111.3290	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CCHH)(CCO)	111.6740	0.000	1	111.6740	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHH)(H)	O(CC[6a]HH)(CCO)	110.5790	0.000	1	110.5790	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(COO)(NHS)(H)	O(CH3)(CCO)	111.6585	2.600	2	111.6585	6.760	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCC)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCC)(H)	O(CC3)(CCO)	111.4200	0.000	1	111.4200	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NCH)(H)	O(CCHH)(CCO)	111.3340	0.065	2	111.3340	0.004	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NOO)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HN)(COO)(NOO)(H)	O(CC3)(CCO)	107.2580	0.000	1	107.2580	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCC)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCC)(H)	O(CH3)(CCO)	111.5580	0.000	1	111.5580	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCH)(H)	O(CCHH)(CCO)	111.2510	0.000	1	111.2510	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NCH)(H)	O(CH3)(CCO)	111.1570	1.393	3	111.1570	1.942	3	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NHH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HO)(COO)(NHH)(H)	O(CCHH)(CCO)	110.8640	0.000	1	110.8640	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC3)(CCO)	109.3427	2.129	3	109.3427	4.534	3	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CCCH)(CCO)	110.2915	0.620	4	110.2915	0.384	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CCHH)(CCO)	111.1147	1.413	6	111.1147	1.997	6	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC[3x6]HH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC[3x6]HH)(CCO)	113.1250	0.000	1	113.1250	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC[5]HH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC[5]HH)(CCO)	110.0890	0.000	1	110.0890	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CC[6a]HH)(CCO)	112.2375	2.060	2	112.2375	4.243	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NCH)(H)	O(CH3)(CCO)	111.1322	1.817	40	111.1322	3.301	40	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NHP)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NHP)(H)	O(CCCH)(CCO)	110.4500	0.824	10	110.4500	0.679	10	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NHP)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NHP)(H)	O(CCHH)(CCO)	114.6420	0.000	1	114.6420	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NHS)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NHS)(H)	O(CH3)(CCO)	110.5968	0.532	4	110.5968	0.283	4	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(COO)(NPP)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CH3)(COO)(NPP)(H)	O(CH3)(CCO)	109.4860	0.000	1	109.4860	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHI)(COO)(NCH)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(CHHI)(COO)(NCH)(H)	O(CC3)(CCO)	108.4640	0.000	1	108.4640	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	O(CCHH)(CCO)	110.6500	0.000	1	110.6500	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CHHO)(COO)(NCH)(H)	O(CH3)(CCO)	111.1550	0.367	3	111.1550	0.134	3	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCC)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCC)(H)	O(CCHH)(CCO)	110.5300	0.000	1	110.5300	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	O(CCHH)(CCO)	113.0235	0.989	2	113.0235	0.979	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CHHS)(COO)(NCH)(H)	O(CH3)(CCO)	111.4170	1.831	14	111.4170	3.354	14	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CN[5]HH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CN[5]HH)(COO)(NCH)(H)	O(CH3)(CCO)	110.0460	0.000	1	110.0460	0.000	1	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CSeCH)(COO)(NCH)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CSeCH)(COO)(NCH)(H)	O(CH3)(CCO)	111.2235	1.160	2	111.2235	1.346	2	111.1408	2.349	529	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(OC)(O)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(O)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	110.4340	0.110	3	110.4340	0.012	3	110.4340	0.012	3	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(NPtC)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(NPtC)(COO)(H)	O(CCHH)(CCO)	110.1410	0.000	1	110.1410	0.000	1	111.5180	2.793	7	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(NC[5]S)(COO)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(NC[5]S)(COO)(H)	O(CC[6a]HH)(CCO)	109.9710	0.000	1	109.9710	0.000	1	111.5180	2.793	7	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	O(CH3)(CCO)	113.1310	0.000	1	113.1310	0.000	1	111.5180	2.793	7	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	110.5185	1.546	2	110.5185	2.391	2	111.5180	2.793	7	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-3:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdC)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdC)(COO)(H)	O(CCHH)(CCO)	113.1730	0.000	2	113.1730	0.000	2	111.5180	2.793	7	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[3]HN)(OC)(O)	C(C[3]C[3]2H)(COO)(NCH)(H)	O(CH3)(CCO)	C(CC[3]HN)(OC)(O)	C(C[3]C[3]2H)(COO)(NCH)(H)	O(CH3)(CCO)	110.6137	0.666	4	110.6137	0.443	4	110.6137	0.443	4	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[3]-4:C[6]-3:C-3:H-1:	C-4:C-3:	C(CC[3]C[6]H)(OC)(O)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	O(CCHH)(CCO)	C(CC[3]C[6]H)(OC)(O)	C(C[3]C[3]2O)(C[6]C[6]2)(COO)(H)	O(CCHH)(CCO)	110.5840	0.000	1	110.5840	0.000	1	110.5840	0.000	1	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[4]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[4]CH)(OC)(O)	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	O(CCHH)(CCO)	C(CC[4]CH)(OC)(O)	C(C[4]C[4,6a]C[6a]C[4])(COO)2(H)	O(CCHH)(CCO)	110.6630	0.331	2	110.6630	0.110	2	110.6630	0.110	2	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)2(H)	O(CH3)(CCO)	110.0380	1.194	2	110.0380	1.425	2	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]2H)(COO)2(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]2H)(COO)2(H)	O(CCHH)(CCO)	110.2045	0.319	2	110.2045	0.102	2	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)2(H)	O(CH3)(CCO)	111.7980	1.725	2	111.7980	2.977	2	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	O(CCHH)(CCO)	111.3480	0.000	1	111.3480	0.000	1	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	O(CH3)(CCO)	110.7315	0.998	4	110.7315	0.996	4	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	O(CH3)(CCO)	109.9243	0.648	4	109.9243	0.420	4	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)2(H)	O(CH3)(CCO)	110.7210	0.263	2	110.7210	0.069	2	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	O(CH3)(CCO)	111.2570	0.000	1	111.2570	0.000	1	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CCHH)(CCO)	111.2805	1.186	2	111.2805	1.406	2	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	O(CH3)(CCO)	111.4998	2.381	4	111.4998	5.667	4	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)2(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)2(H)	O(CCHH)(CCO)	110.6542	0.687	6	110.6542	0.472	6	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)2(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)2(H)	O(CH3)(CCO)	109.7405	0.880	2	109.7405	0.775	2	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	O(CH3)(CCO)	112.4190	0.000	1	112.4190	0.000	1	110.7617	1.413	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	O(CC3)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	O(CC3)(CCO)	110.8010	0.000	1	110.8010	0.000	1	110.4563	4.299	6	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2H)(COO)(NOO)(H)	O(CH3)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2H)(COO)(NOO)(H)	O(CH3)(CCO)	108.9845	1.051	2	108.9845	1.106	2	110.4563	4.299	6	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	O(CH3)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	O(CH3)(CCO)	111.9840	3.326	2	111.9840	11.064	2	110.4563	4.299	6	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	O(CH3)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	O(CH3)(CCO)	110.0000	0.000	1	110.0000	0.000	1	110.4563	4.299	6	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	110.6460	0.000	1	110.6460	0.000	1	110.7165	0.010	2	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	110.7870	0.000	1	110.7870	0.000	1	110.7165	0.010	2	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:N-3:C-3:H-1:	C-4:C-3:	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:N[6]-3:C-3:H-1:	C-4:C-3:	C(CC[5]N[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	O(CH3)(CCO)	C(CC[5]N[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	O(CH3)(CCO)	113.2050	0.000	1	113.2050	0.000	1	113.2050	0.000	1	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6,6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	O(CC[6a]CH)(CCO)	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(CC[6a]O)(COO)(H)	O(CC[6a]CH)(CCO)	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)2(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[5,6]C[6]H)(COO)2(H)	O(CH3)(CCO)	110.2485	0.063	2	110.2485	0.004	2	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)2(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[5a,6]C[6]H)(COO)2(H)	O(CH3)(CCO)	110.7438	1.396	4	110.7438	1.950	4	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	O(CH3)(CCO)	112.4065	0.327	2	112.4065	0.107	2	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCO)(COO)(H)	O(CH3)(CCO)	110.9405	0.965	4	110.9405	0.931	4	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	O(CCHH)(CCO)	111.6260	1.404	2	111.6260	1.972	2	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(COO)2(H)	O(CH3)(CCO)	110.7256	0.696	10	110.7256	0.485	10	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)2(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]N[6]H)(COO)2(H)	O(CH3)(CCO)	111.6705	1.122	2	111.6705	1.259	2	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHH)(COO)(H)	O(CC3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHH)(COO)(H)	O(CC3)(CCO)	111.5090	0.000	1	111.5090	0.000	1	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CCHH)(CCO)	111.3365	2.722	2	111.3365	7.407	2	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(COO)2(H)	O(CH3)(CCO)	111.4967	0.721	4	111.4967	0.520	4	111.0929	1.072	33	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(COO)(NCH)(H)	O(CC3)(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(COO)(NCH)(H)	O(CC3)(CCO)	110.7050	0.000	1	110.7050	0.000	1	110.5518	0.105	5	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(COO)(NCH)(H)	O(CH3)(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(COO)(NCH)(H)	O(CH3)(CCO)	110.4547	0.418	3	110.4547	0.175	3	110.5518	0.105	5	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	O(CH3)(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	O(CH3)(CCO)	110.6900	0.000	1	110.6900	0.000	1	110.5518	0.105	5	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-4:C-3:	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	O(CCHH)(CCO)	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:N-3:C-3:H-1:	C-4:C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	O(CCHH)(CCO)	112.6780	0.000	1	112.6780	0.000	1	111.4705	2.916	2	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:N-3:C-3:H-1:	C-4:C-3:	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	O(CC3)(CCO)	C(CC[6]HN)(OC)(O)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	O(CC3)(CCO)	110.2630	0.000	1	110.2630	0.000	1	111.4705	2.916	2	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	P-4:C-3:C-3:H-1:	C-4:C-3:	C(CCHP)(OC)(O)	C(PO3)(CNO)(COO)(H)	O(CCHH)(CCO)	C(CCHP)(OC)(O)	C(PO3)(CNO)(COO)(H)	O(CCHH)(CCO)	109.7600	0.000	1	109.7600	0.000	1	110.6647	0.824	3	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	P-4:C-3:C-3:H-1:	C-4:C-3:	C(CCHP)(OC)(O)	C(PO3)(CNO)(COO)(H)	O(CH3)(CCO)	C(CCHP)(OC)(O)	C(PO3)(CNO)(COO)(H)	O(CH3)(CCO)	111.1170	0.649	2	111.1170	0.421	2	110.6647	0.824	3	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:1:	4:3:	C-4:O-2:O-1:	S-4:C-3:C-3:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(SC[6a]OO)(CNO)(COO)(H)	O(CCHH)(CCO)	C(CCHS)(OC)(O)	C(SC[6a]OO)(CNO)(COO)(H)	O(CCHH)(CCO)	108.7220	0.000	1	108.7220	0.000	1	108.7220	0.000	1	111.0276	2.090	821	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CH3)(CCH)(COO)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CH3)(CCH)(COO)(OH)	O(CCO)(H)	112.3833	0.339	3	112.3833	0.115	3	112.3833	0.115	3	112.3833	0.115	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-4:C-3:	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	O(CCHH)(CCO)	111.7580	0.000	1	111.7580	0.000	1	110.4297	2.281	8	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-4:C-3:	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCCH)(CCC)(COO)(CN)	O(CH3)(CCO)	113.4410	0.000	1	113.4410	0.000	1	110.4297	2.281	8	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)(CN)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)(CN)	O(CCHH)(CCO)	110.2470	0.000	1	110.2470	0.000	1	110.4297	2.281	8	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)(CN)	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)(CN)	O(CC3)(CCO)	109.6620	0.722	4	109.6620	0.521	4	110.4297	2.281	8	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-2:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)(CCN)(COO)(CN)	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)(CCN)(COO)(CN)	O(CC3)(CCO)	109.3440	0.000	1	109.3440	0.000	1	110.4297	2.281	8	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	O(CCCH)(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	O(CCCH)(CCO)	110.7200	0.000	1	110.7200	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CCH)(COO)(OH)	O(CH3)(CCO)	111.8495	0.037	2	111.8495	0.001	2	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCH)(COO)2(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCCH)(COO)2(OH)	O(CH3)(CCO)	112.2325	0.407	2	112.2325	0.165	2	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCO)(CCH)(COO)(OSi)	O(CC3)(CCO)	C(CCCO)(OC)(O)	C(CCCO)(CCH)(COO)(OSi)	O(CC3)(CCO)	112.2300	0.000	1	112.2300	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHH)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCHH)(CCH)(COO)(OH)	O(CH3)(CCO)	113.0290	0.000	1	113.0290	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHN)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCHN)(CCH)(COO)(OH)	O(CH3)(CCO)	111.4660	0.000	1	111.4660	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHO)(CCH)(COO)(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CCHO)(CCH)(COO)(OH)	O(CCHH)(CCO)	112.2970	0.000	1	112.2970	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(OH)	O(CH3)(CCO)	112.1745	1.066	2	112.1745	1.136	2	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[5a]HH)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[5a]HH)(CCH)(COO)(OH)	O(CH3)(CCO)	110.9720	0.000	1	110.9720	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]2H)(COO)2(OC)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]2H)(COO)2(OC)	O(CH3)(CCO)	110.1192	0.473	4	110.1192	0.224	4	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCH)(COO)(OH)	O(CH3)(CCO)	113.1890	0.000	1	113.1890	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(COO)2(OC)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(COO)2(OC)	O(CCHH)(CCO)	110.3485	0.100	2	110.3485	0.010	2	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CO)(CCH)(COO)(OH)	O(CH3)(CCO)	112.6550	0.000	1	112.6550	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CCH)(COO)(OH)	O(CH3)(CCO)	109.5440	0.000	1	109.5440	0.000	1	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]N[5a]H)(COO)2(OH)	O(CCHH)(CCO)	109.2740	1.646	2	109.2740	2.710	2	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCl2C)(COO)2(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CCl2C)(COO)2(OH)	O(CCHH)(CCO)	112.7285	0.902	2	112.7285	0.813	2	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CF3)(CCH)(COO)(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CF3)(CCH)(COO)(OH)	O(CCHH)(CCO)	111.9200	0.996	2	111.9200	0.991	2	111.3939	1.707	27	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:S-2:	C-4:C-3:	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	O(CC3)(CCO)	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	O(CC3)(CCO)	108.3660	0.000	1	108.3660	0.000	1	109.0245	0.867	2	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:S-2:	C-4:C-3:	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	O(CC[6a]2H)(CCO)	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	O(CC[6a]2H)(CCO)	109.6830	0.000	1	109.6830	0.000	1	109.0245	0.867	2	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:S-2:	C-4:C-3:	C(CCNS)(OC)(O)	C(CCHO)(COO)(NCH)(SC)	O(CH3)(CCO)	C(CCNS)(OC)(O)	C(CCHO)(COO)(NCH)(SC)	O(CH3)(CCO)	111.6800	0.000	1	111.6800	0.000	1	111.6800	0.000	1	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:N-2:	C-4:C-3:	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	O(CH3)(CCO)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	O(CH3)(CCO)	113.0220	0.000	1	113.0220	0.000	1	113.0220	0.000	1	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CH3)(CCO)	112.8460	0.331	2	112.8460	0.110	2	111.8828	1.959	16	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	O(CH3)(CCO)	111.7830	1.418	5	111.7830	2.010	5	111.8828	1.959	16	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	O(CH3)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	O(CH3)(CCO)	115.0900	0.000	1	115.0900	0.000	1	111.8828	1.959	16	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CCHH)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CCHH)(CCO)	111.1625	0.872	6	111.1625	0.760	6	111.8828	1.959	16	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-3:O-2:	C-4:C-3:	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CH3)(CCO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	O(CH3)(CCO)	111.7260	1.444	2	111.7260	2.085	2	111.8828	1.959	16	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:O-2:	C-4:C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CCH)(COO)(OH)	O(CH3)(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CCH)(COO)(OH)	O(CH3)(CCO)	112.1570	0.321	2	112.1570	0.103	2	111.1210	3.271	3	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:2:	4:3:	C-4:O-2:O-1:	C[6]-4:C-3:C-3:O-2:	C-4:C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	O(CCHH)(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6a]O)(COO)(OH)	O(CCHH)(CCO)	109.0490	0.000	1	109.0490	0.000	1	111.1210	3.271	3	111.3329	2.147	58	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCC)(COO)2	O(CH3)(CCO)	109.9665	0.023	2	109.9665	0.001	2	111.2365	0.969	15	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCH)(COO)2	O(CH3)(CCO)	110.2110	0.571	2	110.2110	0.326	2	111.2365	0.969	15	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	O(CH3)(CCO)	111.2070	0.000	1	111.2070	0.000	1	111.2365	0.969	15	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(COO)3	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(COO)3	O(CCHH)(CCO)	111.7883	0.923	3	111.7883	0.851	3	111.2365	0.969	15	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(CCO)(COO)	O(CH3)(CCO)	110.9130	0.000	1	110.9130	0.000	1	111.2365	0.969	15	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CCC)(COO)2	O(CH3)(CCO)	111.4830	1.549	2	111.4830	2.398	2	111.2365	0.969	15	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)(CCC)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CH3)(CCC)(COO)2	O(CH3)(CCO)	111.9355	0.488	4	111.9355	0.238	4	111.2365	0.969	15	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCHH)(COO)2(NCH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CCHH)(COO)2(NCH)	O(CCHH)(CCO)	109.1080	1.049	2	109.1080	1.101	2	111.3775	4.311	8	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCHO)(CCO)(COO)(NCC)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CCHO)(CCO)(COO)(NCC)	O(CH3)(CCO)	108.8220	0.000	1	108.8220	0.000	1	111.3775	4.311	8	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(NHH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[5a]C[6a]H)(COO)2(NHH)	O(CH3)(CCO)	113.1215	0.144	4	113.1215	0.021	4	111.3775	4.311	8	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	O(CC3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CNO)(COO)(NCH)	O(CC3)(CCO)	111.4960	0.000	1	111.4960	0.000	1	111.3775	4.311	8	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-3:N-3:N-3:	C-4:C-3:	C(CCNN)(OC)(O)	C(CH3)(COO)(NCN)(NOO)	O(CCCH)(CCO)	C(CCNN)(OC)(O)	C(CH3)(COO)(NCN)(NOO)	O(CCCH)(CCO)	108.7490	0.000	1	108.7490	0.000	1	108.7490	0.000	1	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:N-3:C-3:	C-4:C-3:	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CH3)(CCO)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CH3)(CCO)	111.7300	0.000	1	111.7300	0.000	1	111.7300	0.000	1	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C[6,6]-4:C[6a]-3:N-3:C-3:	C-4:C-3:	C(CC[6,6]C[6a]N)(OC)(O)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CH3)(CCO)	C(CC[6,6]C[6a]N)(OC)(O)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CH3)(CCO)	115.2135	0.012	2	115.2135	0.000	2	115.2135	0.000	2	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:3:3:	4:3:	C-4:O-2:O-1:	C[6]-4:C[6a]-3:N-3:C-3:	C-4:C-3:	C(CC[6a]C[6]N)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CH3)(CCO)	C(CC[6a]C[6]N)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	O(CH3)(CCO)	110.5565	0.342	2	110.5565	0.117	2	110.5565	0.117	2	111.4340	2.924	29	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	4:3:	C-4:O-2:O-1:	C-4:C[6]-3:C-4:C-3:	C-4:C-3:	C(CC[6]CC)(OC)(O)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	O(CH3)(CCO)	C(CC[6]CC)(OC)(O)	C(CC[6a]N[5]H)(C[6]C[6]2)(CCHH)(COO)	O(CH3)(CCO)	110.9890	0.000	1	110.9890	0.000	1	110.9890	0.000	1	110.6492	0.206	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	4:3:	C-4:O-2:O-1:	C-4:N-3:C-4:C-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	O(CCHH)(CCO)	110.8870	0.000	1	110.8870	0.000	1	110.8870	0.000	1	110.6492	0.206	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	O(CCHH)(CCO)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	O(CCHH)(CCO)	110.0790	0.000	2	110.0790	0.000	2	110.4160	0.341	3	110.6492	0.206	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6a]-3:C-4:C-3:	C-4:C-3:	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	O(CH3)(CCO)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	O(CH3)(CCO)	111.0900	0.000	1	111.0900	0.000	1	110.4160	0.341	3	110.6492	0.206	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:3:4:3:	4:3:	C-4:O-2:O-1:	C[5]-4:N-3:C-4:C-3:	C-4:C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	O(CH3)(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	O(CH3)(CCO)	110.7710	0.000	1	110.7710	0.000	1	110.7710	0.000	1	110.6492	0.206	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:Br-1:	C-3:H-1:	C(CBrCC)(OH)(O)	C(CCCO)(CH3)(COO)(Br)	O(CCO)(H)	C(CBrCC)(OH)(O)	C(CCCO)(CH3)(COO)(Br)	O(CCO)(H)	115.1490	3.028	2	115.1490	9.168	2	115.1490	9.168	2	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCCH)(CC3)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCCH)(CC3)(COO)(H)	O(CCO)(H)	119.0627	0.614	3	119.0627	0.378	3	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCO)(H)	113.1524	1.138	7	113.1524	1.295	7	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCCH)(CCHN)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCCH)(CCHN)(COO)(H)	O(CCO)(H)	113.4080	0.000	1	113.4080	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCHH)(CCHO)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCHH)(CCHO)(COO)(H)	O(CCO)(H)	113.1115	0.744	4	113.1115	0.553	4	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCHH)(CF3)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCHH)(CF3)(COO)(H)	O(CCO)(H)	112.8860	0.000	1	112.8860	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCHH)(CH3)(COO)(H)	O(CCO)(H)	113.2453	0.937	10	113.2453	0.877	10	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCHH)(CHHO)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCHH)(CHHO)(COO)(H)	O(CCO)(H)	115.7640	0.000	1	115.7640	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCHH)2(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCHH)2(COO)(H)	O(CCO)(H)	113.7250	0.000	1	113.7250	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CCHO)(CH3)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CCHO)(CH3)(COO)(H)	O(CCO)(H)	110.3490	0.000	1	110.3490	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCO)(H)	117.3520	0.000	1	117.3520	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CCO)(H)	117.3925	1.653	2	117.3925	2.731	2	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CC[6a]CH)(CH3)(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CC[6a]CH)(CH3)(COO)(H)	O(CCO)(H)	114.2970	0.000	1	114.2970	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CHHN)2(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CHHN)2(COO)(H)	O(CCO)(H)	113.8977	0.568	3	113.8977	0.322	3	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-3:H-1:	C(CCCH)(OH)(O)	C(CHHS)2(COO)(H)	O(CCO)(H)	C(CCCH)(OH)(O)	C(CHHS)2(COO)(H)	O(CCO)(H)	114.0040	0.000	1	114.0040	0.000	1	114.1194	4.561	37	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCCH)(NH3)(COO)(H)	O(CCO)(H)	112.0218	1.148	19	112.0218	1.317	19	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHH)(NH3)(COO)(H)	O(CCO)(H)	112.0270	0.999	88	112.0270	0.998	88	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CCHO)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CCHO)(NH3)(COO)(H)	O(CCO)(H)	112.0161	0.599	10	112.0161	0.359	10	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CCO)(H)	113.0929	1.878	7	113.0929	3.527	7	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[5a]HH)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[5a]HH)(NH3)(COO)(H)	O(CCO)(H)	112.3833	2.060	3	112.3833	4.242	3	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CCO)(H)	111.7468	1.474	39	111.7468	2.172	39	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CC[6a]HO)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CC[6a]HO)(NH3)(COO)(H)	O(CCO)(H)	112.5230	0.000	1	112.5230	0.000	1	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CH3)(NH3)(COO)(H)	O(CCO)(H)	112.6675	2.195	19	112.6675	4.818	19	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHO)(NH3)(COO)(H)	O(CCO)(H)	111.7733	0.759	11	111.7733	0.576	11	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHP)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHP)(NH3)(COO)(H)	O(CCO)(H)	110.4600	0.000	1	110.4600	0.000	1	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CHHS)(NH3)(COO)(H)	O(CCO)(H)	112.5172	0.783	33	112.5172	0.614	33	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(CSeHH)(NH3)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(CSeHH)(NH3)(COO)(H)	O(CCO)(H)	110.8510	0.000	1	110.8510	0.000	1	112.1163	1.594	232	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[3]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(CC[3]C[6]H)(OH)(O)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	O(CCO)(H)	C(CC[3]C[6]H)(OH)(O)	C(C[3]C[3]2H)(C[6]C[6]2H)(COO)(H)	O(CCO)(H)	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[3]-4:N-4:C-3:H-1:	C-3:H-1:	C(CC[3]HN)(OH)(O)	C(C[3]C[3]2H)(NH3)(COO)(H)	O(CCO)(H)	C(CC[3]HN)(OH)(O)	C(C[3]C[3]2H)(NH3)(COO)(H)	O(CCO)(H)	111.9670	0.000	1	111.9670	0.000	1	111.9670	0.000	1	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5,5,6]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5,5,6]CH)(OH)(O)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	O(CCO)(H)	C(CC[5,5,6]CH)(OH)(O)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	O(CCO)(H)	113.1960	0.000	1	113.1960	0.000	1	113.1960	0.000	1	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5,6]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5,6]CH)(OH)(O)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	O(CCO)(H)	C(CC[5,6]CH)(OH)(O)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	O(CCO)(H)	113.7785	2.218	2	113.7785	4.920	2	113.7785	4.920	2	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CCO)(H)	114.8408	1.179	5	114.8408	1.391	5	114.7753	2.721	18	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	O(CCO)(H)	114.2769	2.187	7	114.2769	4.783	7	114.7753	2.721	18	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	O(CCO)(H)	113.5410	0.000	1	113.5410	0.000	1	114.7753	2.721	18	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CCO)(H)	115.6270	1.018	3	115.6270	1.036	3	114.7753	2.721	18	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CCO)(H)	114.5210	0.000	1	114.5210	0.000	1	114.7753	2.721	18	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[5]CH)(OH)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCO)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCO)(H)	116.8710	0.000	1	116.8710	0.000	1	114.7753	2.721	18	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:N-4:C-3:H-1:	C-3:H-1:	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Mn)(NH3)(COO)(H)	O(CCO)(H)	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Mn)(NH3)(COO)(H)	O(CCO)(H)	113.4400	0.000	1	113.4400	0.000	1	113.5900	0.045	2	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[5]-4:N-4:C-3:H-1:	C-3:H-1:	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Re)(NH3)(COO)(H)	O(CCO)(H)	C(CC[5]HN)(OH)(O)	C(C[5]C[5]2Re)(NH3)(COO)(H)	O(CCO)(H)	113.7400	0.000	1	113.7400	0.000	1	113.5900	0.045	2	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CCO)(H)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CCO)(H)	112.4310	0.428	9	112.4310	0.184	9	112.6737	0.596	12	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	O(CCO)(H)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]N[6]H)(CCHH)(COO)(H)	O(CCO)(H)	114.8070	0.000	1	114.8070	0.000	1	112.6737	0.596	12	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:H-1:	C(CC[6]CH)(OH)(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(CCO)(H)	C(CC[6]CH)(OH)(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(CCO)(H)	112.6995	0.043	2	112.6995	0.002	2	112.6737	0.596	12	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NCoHH)(CHHS)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NCoHH)(CHHS)(COO)(H)	O(CCO)(H)	111.5768	2.064	5	111.5768	4.259	5	113.4821	14.630	16	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCO)(H)	113.0560	0.000	1	113.0560	0.000	1	113.4821	14.630	16	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NPtHH)(CCHH)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NPtHH)(CCHH)(COO)(H)	O(CCO)(H)	113.5265	0.339	2	113.5265	0.115	2	113.4821	14.630	16	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:1:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OH)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)(H)	C(CCHN)(OH)(O)	C(NReHH)(CHHS)(COO)(H)	O(CCO)(H)	114.7150	4.954	8	114.7150	24.543	8	113.4821	14.630	16	112.6216	3.327	324	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	3:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(CC[6]CH)(OC[6a])(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(C[6a]C[6a]2)(CCO)	C(CC[6]CH)(OC[6a])(O)	C(C[6]C[6]O[6]H)(CH3)(COO)(H)	O(C[6a]C[6a]2)(CCO)	110.1910	0.000	1	110.1910	0.000	1	110.1910	0.000	1	110.1910	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	B-4:C-4:C-3:H-1:	C-4:C-3:	C(CBCH)(OC)(O)	C(BC[5]ClH)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CBCH)(OC)(O)	C(BC[5]ClH)(CCHH)(COO)(H)	O(CH3)(CCO)	111.4640	0.754	2	111.4640	0.568	2	111.5830	0.251	5	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	B-4:C-4:C-3:H-1:	C-4:C-3:	C(CBCH)(OC)(O)	C(BC[5]FF)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CBCH)(OC)(O)	C(BC[5]FF)(CCHH)(COO)(H)	O(CH3)(CCO)	111.2640	0.000	1	111.2640	0.000	1	111.5830	0.251	5	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	B-4:C-4:C-3:H-1:	C-4:C-3:	C(CBCH)(OC)(O)	C(BC[5]HH)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CBCH)(OC)(O)	C(BC[5]HH)(CCHH)(COO)(H)	O(CH3)(CCO)	111.8615	0.388	2	111.8615	0.151	2	111.5830	0.251	5	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:B-4:C-3:H-1:	C-4:C-3:	C(CBCH)(OC)(O)	C(CC[5a]HH)(BC[5]HH)(COO)(H)	O(CH3)(CCO)	C(CBCH)(OC)(O)	C(CC[5a]HH)(BC[5]HH)(COO)(H)	O(CH3)(CCO)	111.1480	0.000	1	111.1480	0.000	1	111.1480	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:Br-1:	C-4:C-3:	C(CBrCC)(OC)(O)	C(CCHO)(CH3)(COO)(Br)	O(CH3)(CCO)	C(CBrCC)(OC)(O)	C(CCHO)(CH3)(COO)(Br)	O(CH3)(CCO)	111.8350	0.000	1	111.8350	0.000	1	111.6653	0.267	4	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:Br-1:	C-4:C-3:	C(CBrCC)(OC)(O)	C(CH3)2(COO)(Br)	O(CCHH)(CCO)	C(CBrCC)(OC)(O)	C(CH3)2(COO)(Br)	O(CCHH)(CCO)	111.6087	0.618	3	111.6087	0.382	3	111.6653	0.267	4	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:F-1:	C-4:C-3:	C(CCCF)(OC)(O)	C(CCHH)(CCSS)(COO)(F)	O(CCHH)(CCO)	C(CCCF)(OC)(O)	C(CCHH)(CCSS)(COO)(F)	O(CCHH)(CCO)	111.8390	0.000	1	111.8390	0.000	1	110.5930	3.105	2	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:F-1:	C-4:C-3:	C(CCCF)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	O(CCHH)(CCO)	C(CCCF)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(F)	O(CCHH)(CCO)	109.3470	0.000	1	109.3470	0.000	1	110.5930	3.105	2	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CCHH)(CCO)	111.8130	0.000	1	111.8130	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CC[6a]CH)(CCO)	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CC[6a]CH)(CCO)	109.9655	0.603	2	109.9655	0.364	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCCH)(CCHH)(COO)(H)	O(CH3)(CCO)	111.2840	0.000	1	111.2840	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCH)(CH3)(COO)(H)	O(CC[5]CH)(CCO)	C(CCCH)(OC)(O)	C(CCCH)(CH3)(COO)(H)	O(CC[5]CH)(CCO)	112.2595	0.196	2	112.2595	0.038	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCN)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCCN)(CCHH)(COO)(H)	O(CH3)(CCO)	111.4990	0.000	1	111.4990	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCCO)(CCHH)(COO)(H)	O(CCCH)(CCO)	C(CCCH)(OC)(O)	C(CCCO)(CCHH)(COO)(H)	O(CCCH)(CCO)	120.2030	0.000	1	120.2030	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CCHS)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CCHS)(COO)(H)	O(CH3)(CCO)	111.2830	0.000	1	111.2830	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CCCH)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CCCH)(CCO)	111.5147	0.724	4	111.5147	0.525	4	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CCHH)(CCO)	113.2640	0.000	1	113.2640	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CC[5]CH)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CC[5]CH)(CCO)	110.9590	1.289	6	110.9590	1.661	6	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CC[6]2H)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CC[6]2H)(CCO)	111.0675	2.596	2	111.0675	6.738	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CC[6a]CH)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CC[6a]CH)(CCO)	112.4600	0.000	1	112.4600	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CH3)(COO)(H)	O(CH3)(CCO)	111.6637	1.327	4	111.6637	1.760	4	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHH)(CHHN)(COO)(H)	O(CC[6a]HH)(CCO)	C(CCCH)(OC)(O)	C(CCHH)(CHHN)(COO)(H)	O(CC[6a]HH)(CCO)	110.9120	0.769	2	110.9120	0.592	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(CCHO)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CCHO)(COO)(H)	O(CC3)(CCO)	111.1180	0.031	2	111.1180	0.001	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	O(CC3)(CCO)	111.1150	0.037	2	111.1150	0.001	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	O(CCCH)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CH3)(COO)(H)	O(CCCH)(CCO)	112.5100	0.000	1	112.5100	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHN)(CHHS)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CCHN)(CHHS)(COO)(H)	O(CC3)(CCO)	110.8160	0.000	1	110.8160	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CCCH)(CCO)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CCCH)(CCO)	111.7514	0.783	7	111.7514	0.612	7	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CCHH)(CCO)	111.6600	0.000	1	111.6600	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CC[5]CH)(CCO)	C(CCCH)(OC)(O)	C(CCHO)(CH3)(COO)(H)	O(CC[5]CH)(CCO)	111.5580	0.820	2	111.5580	0.673	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(H)	O(CH3)(CCO)	109.9220	0.000	1	109.9220	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6]CH)(CH3)(COO)(H)	O(CC[6a]HH)(CCO)	C(CCCH)(OC)(O)	C(CC[6]CH)(CH3)(COO)(H)	O(CC[6a]HH)(CCO)	110.3880	0.000	1	110.3880	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]2N)(CHHP)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]2N)(CHHP)(COO)(H)	O(CH3)(CCO)	111.1070	0.000	1	111.1070	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CC)(CCHH)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CC)(CCHH)(COO)(H)	O(CC3)(CCO)	110.5200	0.762	2	110.5200	0.581	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CCHH)(CCO)	111.6260	0.000	1	111.6260	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(H)	O(CH3)(CCO)	112.3590	0.000	1	112.3590	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHN)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CCHN)(COO)(H)	O(CH3)(CCO)	112.1460	0.481	2	112.1460	0.231	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HN)(COO)(H)	O(CC3)(CCO)	110.4290	0.000	1	110.4290	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CH)(CC[6a]HO)(COO)(H)	O(CH3)(CCO)	111.4070	0.000	1	111.4070	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]CO)(CH3)(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]CO)(CH3)(COO)(H)	O(CCHH)(CCO)	112.0210	0.197	2	112.0210	0.039	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(H)	O(CH3)(CCO)	110.2390	0.614	2	110.2390	0.377	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	O(CC[6a]HH)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	O(CC[6a]HH)(CCO)	112.3640	0.000	1	112.3640	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(H)	O(CH3)(CCO)	111.8130	0.000	1	111.8130	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(H)	O(CH3)(CCO)	110.8620	0.000	1	110.8620	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CH3)(COO)(H)	O(CH3)(CCO)	110.6380	0.000	1	110.6380	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CHHN)(COO)(H)	O(CH3)(CCO)	111.6280	0.000	1	111.6280	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)(CN[5]CH)(COO)(H)	O(CH3)(CCO)	111.6770	0.076	2	111.6770	0.006	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HH)2(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HH)2(COO)(H)	O(CH3)(CCO)	111.2100	0.000	1	111.2100	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)(H)	O(CH3)(CCO)	112.1250	0.742	5	112.1250	0.550	5	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CC[6a]HO)(COO)(H)	O(CC3)(CCO)	112.1110	0.000	1	112.1110	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(H)	O(CH3)(CCO)	112.0650	0.000	1	112.0650	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCHN)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CCHN)(COO)(H)	O(CC3)(CCO)	112.6190	1.264	2	112.6190	1.598	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CH3)(COO)(H)	O(CH3)(CCO)	112.3350	0.000	1	112.3350	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CHHP)(COO)(H)	O(CC3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CHHP)(COO)(H)	O(CC3)(CCO)	111.9520	0.000	1	111.9520	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OC)(O)	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	O(CH3)(CCO)	111.9175	0.554	2	111.9175	0.307	2	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CCCH)(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CCCH)(CCO)	110.6745	0.039	4	110.6745	0.002	4	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CCHH)(CCO)	110.7406	0.778	7	110.7406	0.605	7	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[5]2H)(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[5]2H)(CCO)	110.3750	0.000	1	110.3750	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[5]CH)(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[5]CH)(CCO)	111.4004	0.992	10	111.4004	0.985	10	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[6]CH)(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[6]CH)(CCO)	111.1720	0.000	1	111.1720	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[6a]HH)(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CC[6a]HH)(CCO)	116.5680	0.000	1	116.5680	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CHHO)(CCO)	C(CCCH)(OC)(O)	C(CH3)2(COO)(H)	O(CHHO)(CCO)	109.8870	0.000	1	109.8870	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CHHN)2(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CHHN)2(COO)(H)	O(CCHH)(CCO)	112.9880	0.000	1	112.9880	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(OC)(O)	C(CHHO)2(COO)(H)	O(CCHH)(CCO)	C(CCCH)(OC)(O)	C(CHHO)2(COO)(H)	O(CCHH)(CCO)	109.9860	0.000	1	109.9860	0.000	1	111.5138	1.853	108	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CBrHH)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CBrHH)(NH3)(COO)(H)	O(CH3)(CCO)	110.0360	0.000	1	110.0360	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(NCHH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(NCHH)(COO)(H)	O(CH3)(CCO)	111.5600	0.153	2	111.5600	0.023	2	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCH)(NH3)(COO)(H)	O(CC[6a]HH)(CCO)	C(CCHN)(OC)(O)	C(CCCH)(NH3)(COO)(H)	O(CC[6a]HH)(CCO)	110.4870	0.000	1	110.4870	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCCO)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCCO)(NH3)(COO)(H)	O(CH3)(CCO)	111.7620	0.000	1	111.7620	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(NCHH)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(NCHH)(COO)(H)	O(CCHH)(CCO)	110.4650	0.000	1	110.4650	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CCHH)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CCHH)(NH3)(COO)(H)	O(CH3)(CCO)	111.5920	0.000	1	111.5920	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5]HH)(NH3)(COO)(H)	O(CH3)(CCO)	111.8520	0.000	1	111.8520	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[5a]HH)(NPdHH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[5a]HH)(NPdHH)(COO)(H)	O(CH3)(CCO)	110.8140	0.000	1	110.8140	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NCHH)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NCHH)(COO)(H)	O(CCHH)(CCO)	110.3675	1.466	2	110.3675	2.149	2	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NH3)(COO)(H)	O(CH3)(CCO)	110.2704	0.549	8	110.2704	0.301	8	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdHH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NPdHH)(COO)(H)	O(CH3)(CCO)	109.5200	0.000	1	109.5200	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CC[6a]HH)(NRuHH)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CC[6a]HH)(NRuHH)(COO)(H)	O(CCHH)(CCO)	111.3370	0.000	1	111.3370	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(NH3)(COO)(H)	O(CCCH)(CCO)	C(CCHN)(OC)(O)	C(CH3)(NH3)(COO)(H)	O(CCCH)(CCO)	109.6740	0.000	1	109.6740	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CH3)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CH3)(NH3)(COO)(H)	O(CH3)(CCO)	111.3580	0.000	1	111.3580	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHO)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(CHHO)(NH3)(COO)(H)	O(CH3)(CCO)	111.3270	0.000	1	111.3270	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(CHHS)(NH3)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(CHHS)(NH3)(COO)(H)	O(CCHH)(CCO)	109.5580	0.000	1	109.5580	0.000	1	110.6320	0.672	25	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:S-4:C-3:F-1:	C-4:C-3:	C(CCFS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	O(CH3)(CCO)	C(CCFS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	O(CH3)(CCO)	112.7980	0.000	1	112.7980	0.000	1	112.7980	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:S-4:C-3:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(CCHH)(SO3)(COO)(H)	O(CCHH)(CCO)	C(CCHS)(OC)(O)	C(CCHH)(SO3)(COO)(H)	O(CCHH)(CCO)	110.7857	0.596	3	110.7857	0.356	3	110.8692	0.265	4	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:S-4:C-3:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	O(CH3)(CCO)	C(CCHS)(OC)(O)	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	O(CH3)(CCO)	111.1200	0.000	1	111.1200	0.000	1	110.8692	0.265	4	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C-4:Si-4:C-3:O-1:	C-4:C-3:	C(CSiCO)(OC)(O)	C(CCHH)(SiC3)(COO)(O)	O(CC[6a]HH)(CCO)	C(CSiCO)(OC)(O)	C(CCHH)(SiC3)(COO)(O)	O(CC[6a]HH)(CCO)	111.0720	0.000	1	111.0720	0.000	1	111.0720	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[3x6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[3x6]CH)(OC)(O)	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CC[3x6]CH)(OC)(O)	C(C[3x6]C[6,6]3)(CCHH)(COO)(H)	O(CH3)(CCO)	112.0420	0.000	1	112.0420	0.000	1	112.0420	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	O(CH3)(CCO)	111.0060	0.000	1	111.0060	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	O(CH3)(CCO)	112.1590	0.000	1	112.1590	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	O(CCCH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	O(CCCH)(CCO)	114.0760	0.000	1	114.0760	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	O(CH3)(CCO)	113.2640	0.000	1	113.2640	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	O(CC3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	O(CC3)(CCO)	110.9700	0.154	2	110.9700	0.024	2	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	O(CCCH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	O(CCCH)(CCO)	111.4710	0.000	1	111.4710	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2Fe)(CCHH)(COO)(H)	O(CH3)(CCO)	112.9747	1.562	3	112.9747	2.441	3	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	O(CH3)(CCO)	112.9100	0.000	1	112.9100	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCHH)(COO)(H)	O(CH3)(CCO)	112.3320	0.000	2	112.3320	0.000	2	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(H)	O(CH3)(CCO)	112.0270	0.921	2	112.0270	0.848	2	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CHHO)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CHHO)(COO)(H)	O(CH3)(CCO)	111.8980	0.000	1	111.8980	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	O(CCHH)(CCO)	111.7175	0.276	2	111.7175	0.076	2	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	O(CCHH)(CCO)	111.3660	0.000	1	111.3660	0.000	1	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCCH)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	O(CCCH)(CCO)	110.9593	0.146	3	110.9593	0.021	3	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	O(CH3)(CCO)	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	O(CH3)(CCO)	112.3875	1.336	2	112.3875	1.784	2	112.0342	1.086	24	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[5]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(CC[5]C[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	O(CCHH)(CCO)	C(CC[5]C[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	O(CCHH)(CCO)	111.3860	0.000	1	111.3860	0.000	1	111.3860	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6,6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	O(CCHH)(CCO)	C(CC[6,6]CH)(OC)(O)	C(C[6,6]C[5,6,6]C[3x6]H)(CH3)(COO)(H)	O(CCHH)(CCO)	111.3170	0.000	1	111.3170	0.000	1	111.3170	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	O(CC3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]C[6]H)(CH3)(COO)(H)	O(CC3)(CCO)	111.5240	0.000	1	111.5240	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	O(CH3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6]O[6]H)(CH3)(COO)(H)	O(CH3)(CCO)	113.4530	0.000	1	113.4530	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6,6a]C[6]H)(CCHH)(COO)(H)	O(CCHH)(CCO)	110.5600	0.000	1	110.5600	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CCHH)(COO)(H)	O(CC[6a]HH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CCHH)(COO)(H)	O(CC[6a]HH)(CCO)	110.6900	0.593	2	110.6900	0.351	2	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	O(CC3)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CC[6a]HO)(COO)(H)	O(CC3)(CCO)	110.7190	0.000	1	110.7190	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CC[6a]HH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CH3)(COO)(H)	O(CC[6a]HH)(CCO)	111.6300	0.000	1	111.6300	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHHO)(COO)(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]2H)(CHHO)(COO)(H)	O(CCHH)(CCO)	110.4870	0.000	1	110.4870	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]N[6]H)(CC[6a]HH)(COO)(H)	O(CCHH)(CCO)	110.1100	0.000	1	110.1100	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C-4:C-3:	C(CC[6]CH)(OC)(O)	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(O)	C(C[6]C[6]O[6]H)(CCHH)(COO)(H)	O(CCHH)(CCO)	113.1430	0.000	1	113.1430	0.000	1	111.3006	1.361	10	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:H-1:	C[6]-4:C-3:	C(CC[6]CH)(OC[6])(O)	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	O(C[6]C[6]2C)(CCO)	C(CC[6]CH)(OC[6])(O)	C(C[6]C[6]O[6]C)(CH3)(COO)(H)	O(C[6]C[6]2C)(CCO)	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[5]HH)(CCCH)(COO)(H)	O(CC3)(CCO)	C(CCHN)(OC)(O)	C(NC[5]HH)(CCCH)(COO)(H)	O(CC3)(CCO)	109.8730	0.000	1	109.8730	0.000	1	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NC[6a]PdH)(CCHP)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NC[6a]PdH)(CCHP)(COO)(H)	O(CH3)(CCO)	110.1550	0.962	3	110.1550	0.925	3	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NCoHH)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NCoHH)(CCCH)(COO)(H)	O(CH3)(CCO)	112.5450	0.000	1	112.5450	0.000	1	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NCoHH)(CCHH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NCoHH)(CCHH)(COO)(H)	O(CH3)(CCO)	112.2095	0.598	2	112.2095	0.357	2	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NFeHH)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NFeHH)(CCCH)(COO)(H)	O(CH3)(CCO)	110.6852	0.650	6	110.6852	0.422	6	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NHHW)(CH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NHHW)(CH3)(COO)(H)	O(CH3)(CCO)	110.1130	0.000	1	110.1130	0.000	1	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NMoHH)(CHHS)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NMoHH)(CHHS)(COO)(H)	O(CH3)(CCO)	111.0850	0.697	2	111.0850	0.486	2	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NPdCC)(CCHP)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NPdCC)(CCHP)(COO)(H)	O(CH3)(CCO)	111.5050	0.000	1	111.5050	0.000	1	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(NPdHH)(CHHS)(COO)(H)	O(CCHH)(CCO)	111.2680	0.000	1	111.2680	0.000	1	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NPtHH)(CHHS)(COO)(H)	O(CCHH)(CCO)	C(CCHN)(OC)(O)	C(NPtHH)(CHHS)(COO)(H)	O(CCHH)(CCO)	110.9805	1.191	2	110.9805	1.420	2	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NReHH)(CHHS)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NReHH)(CHHS)(COO)(H)	O(CH3)(CCO)	110.1472	0.559	4	110.1472	0.313	4	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	N-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHN)(OC)(O)	C(NRuHH)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CCHN)(OC)(O)	C(NRuHH)(CCCH)(COO)(H)	O(CH3)(CCO)	110.9470	0.836	2	110.9470	0.699	2	110.8043	0.809	26	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	P-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CCHN)(COO)(H)	O(CH3)(CCO)	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CCHN)(COO)(H)	O(CH3)(CCO)	111.4900	1.429	4	111.4900	2.042	4	111.2073	1.804	6	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	P-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	O(CH3)(CCO)	C(CCHP)(OC)(O)	C(PC[6a]2Pd)(CC[6]HH)(COO)(H)	O(CH3)(CCO)	111.6260	0.000	1	111.6260	0.000	1	111.2073	1.804	6	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	P-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHP)(OC)(O)	C(PC[6a]3)(CCCH)(COO)(H)	O(CH3)(CCO)	C(CCHP)(OC)(O)	C(PC[6a]3)(CCCH)(COO)(H)	O(CH3)(CCO)	109.6580	0.000	1	109.6580	0.000	1	111.2073	1.804	6	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	S-4:C-4:C-3:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(SCOO)(CH3)(COO)(H)	O(CCHH)(CCO)	C(CCHS)(OC)(O)	C(SCOO)(CH3)(COO)(H)	O(CCHH)(CCO)	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	Si-4:C-4:C-3:H-1:	C-4:C-3:	C(CSiCH)(OC)(O)	C(SiC[6a]3)(CH3)(COO)(H)	O(CC[6a]2H)(CCO)	C(CSiCH)(OC)(O)	C(SiC[6a]3)(CH3)(COO)(H)	O(CC[6a]2H)(CCO)	111.2080	1.665	2	111.2080	2.771	2	111.2387	1.388	3	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:1:	4:3:	C-4:O-2:O-1:	Si-4:C-4:C-3:H-1:	C-4:C-3:	C(CSiCH)(OC)(O)	C(SiC[6a]CH)(CH3)(COO)(H)	O(CC[6a]2H)(CCO)	C(CSiCH)(OC)(O)	C(SiC[6a]CH)(CH3)(COO)(H)	O(CC[6a]2H)(CCO)	111.3000	0.000	1	111.3000	0.000	1	111.2387	1.388	3	111.4095	2.180	225	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:H-1:	C-4:Si-4:C-3:O-2:	C-3:H-1:	C(CSiCO)(OH)(H)	C(CCHH)(SiC3)(CHO)(OH)	O(CCH)(H)	C(CSiCO)(OH)(H)	C(CCHH)(SiC3)(CHO)(OH)	O(CCH)(H)	116.7200	0.000	1	116.7200	0.000	1	116.7200	0.000	1	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:C-2:	C-3:H-1:	C(CC3)(OH)(O)	C(CH3)2(COO)(CC)	O(CCO)(H)	C(CC3)(OH)(O)	C(CH3)2(COO)(CC)	O(CCO)(H)	111.7630	0.000	1	111.7630	0.000	1	111.7630	0.000	1	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:H-1:	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NC)	O(CCO)(H)	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NC)	O(CCO)(H)	112.6420	0.000	1	112.6420	0.000	1	113.0330	0.306	2	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-3:H-1:	C(CCCN)(OH)(O)	C(CH3)2(COO)(NS)	O(CCO)(H)	C(CCCN)(OH)(O)	C(CH3)2(COO)(NS)	O(CCO)(H)	113.4240	0.000	1	113.4240	0.000	1	113.0330	0.306	2	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CBrCC)(CH3)(COO)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CBrCC)(CH3)(COO)(OH)	O(CCO)(H)	112.8275	1.020	2	112.8275	1.041	2	112.3523	1.307	24	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CCHH)2(COO)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CCHH)2(COO)(OH)	O(CCO)(H)	112.1989	1.091	15	112.1989	1.190	15	112.3523	1.307	24	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CC[5]HH)(CCCH)(COO)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CC[5]HH)(CCCH)(COO)(OH)	O(CCO)(H)	115.5830	0.000	1	115.5830	0.000	1	112.3523	1.307	24	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CC[6a]HH)(CCHH)(COO)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CC[6a]HH)(CCHH)(COO)(OH)	O(CCO)(H)	111.7505	0.432	2	111.7505	0.187	2	112.3523	1.307	24	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CF3)(CH3)(COO)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CF3)(CH3)(COO)(OH)	O(CCO)(H)	112.2580	0.088	2	112.2580	0.008	2	112.3523	1.307	24	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CF3)2(COO)(OH)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CF3)2(COO)(OH)	O(CCO)(H)	111.9260	0.000	1	111.9260	0.000	1	112.3523	1.307	24	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-3:H-1:	C(CCCO)(OH)(O)	C(CH3)2(COO)(ON)	O(CCO)(H)	C(CCCO)(OH)(O)	C(CH3)2(COO)(ON)	O(CCO)(H)	112.2900	0.000	1	112.2900	0.000	1	112.3523	1.307	24	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:S-2:	C-3:H-1:	C(CCCS)(OH)(O)	C(CH3)2(COO)(SC)	O(CCO)(H)	C(CCCS)(OH)(O)	C(CH3)2(COO)(SC)	O(CCO)(H)	114.9393	0.183	3	114.9393	0.034	3	114.9393	0.034	3	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:O-2:	C-3:H-1:	C(CC[3]2O)(OH)(O)	C(C[3]C[3]2H)2(COO)(OH)	O(CCO)(H)	C(CC[3]2O)(OH)(O)	C(C[3]C[3]2H)2(COO)(OH)	O(CCO)(H)	112.1070	0.000	1	112.1070	0.000	1	112.1070	0.000	1	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C[6,6]-4:C-4:C-3:O-2:	C-3:H-1:	C(CC[6,6]CO)(OH)(O)	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	O(CCO)(H)	C(CC[6,6]CO)(OH)(O)	C(C[6,6]C[6,6]2H)(CH3)(COO)(OH)	O(CCO)(H)	112.3055	1.136	2	112.3055	1.291	2	112.3055	1.291	2	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-3:H-1:	C(CC[6]CO)(OH)(O)	C(C[6]C[6]2H)(CHHO)(COO)(OH)	O(CCO)(H)	C(CC[6]CO)(OH)(O)	C(C[6]C[6]2H)(CHHO)(COO)(OH)	O(CCO)(H)	115.7050	0.000	1	115.7050	0.000	1	115.7050	0.000	1	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	3:1:	C-4:O-2:O-1:	Si-4:C-4:C-3:O-2:	C-3:H-1:	C(CSiCO)(OH)(O)	C(SiC3)(CH3)(COO)(OH)	O(CCO)(H)	C(CSiCO)(OH)(O)	C(SiC3)(CH3)(COO)(OH)	O(CCO)(H)	112.3220	0.940	2	112.3220	0.884	2	112.3220	0.884	2	112.7808	2.154	37	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-2:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)(CN)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)(CN)	O(CH3)(CCO)	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NH)	O(CH3)(CCO)	111.5410	0.000	1	111.5410	0.000	1	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCCN)(CH3)(COO)(NC)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CCCN)(CH3)(COO)(NC)	O(CH3)(CCO)	112.6335	0.866	2	112.6335	0.750	2	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCH)(COO)(NPd)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCH)(COO)(NPd)	O(CH3)(CCO)	111.0050	0.000	1	111.0050	0.000	1	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(NC)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCCN)(COO)(NC)	O(CH3)(CCO)	109.4270	0.165	2	109.4270	0.027	2	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NC)	O(CC3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NC)	O(CC3)(CCO)	110.7540	0.000	1	110.7540	0.000	1	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NC)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NC)	O(CH3)(CCO)	110.4373	1.474	3	110.4373	2.173	3	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NN)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NN)	O(CH3)(CCO)	110.6342	0.428	6	110.6342	0.183	6	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-2:	C-4:C-3:	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NC)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NC)	O(CH3)(CCO)	111.0990	0.000	1	111.0990	0.000	1	110.8022	1.111	17	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CBrCH)(CCHO)(COO)(OH)	O(CC3)(CCO)	C(CCCO)(OC)(O)	C(CBrCH)(CCHO)(COO)(OH)	O(CC3)(CCO)	109.8670	0.000	1	109.8670	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	O(CC3)(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	O(CC3)(CCO)	114.6900	0.000	1	114.6900	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CCHH)(COO)(OH)	O(CH3)(CCO)	111.0660	0.699	2	111.0660	0.488	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCH)(CH3)(COO)(OH)	O(CC[5]HH)(CCO)	C(CCCO)(OC)(O)	C(CCCH)(CH3)(COO)(OH)	O(CC[5]HH)(CCO)	111.8500	1.266	2	111.8500	1.602	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	O(CC3)(CCO)	C(CCCO)(OC)(O)	C(CCCO)(CCHO)(COO)(OSi)	O(CC3)(CCO)	111.7210	1.054	3	111.7210	1.112	3	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCCO)(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CCCO)(CF3)(COO)(OH)	O(CCHH)(CCO)	112.5580	0.651	2	112.5580	0.423	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHH)(CCHO)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCHH)(CCHO)(COO)(OH)	O(CH3)(CCO)	113.9860	0.000	1	113.9860	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	O(CCHH)(CCO)	111.9155	0.637	2	111.9155	0.406	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCHH)(CF3)(COO)(OH)	O(CH3)(CCO)	111.9280	0.239	2	111.9280	0.057	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OH)	O(CH3)(CCO)	111.3047	0.381	3	111.3047	0.145	3	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OMo)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CCHH)2(COO)(OMo)	O(CH3)(CCO)	113.9830	0.000	1	113.9830	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[5]HH)(CF3)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[5]HH)(CF3)(COO)(OH)	O(CH3)(CCO)	111.7860	0.000	1	111.7860	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(OSi)	O(CC3)(CCO)	C(CCCO)(OC)(O)	C(CC[5a]CH)(CCHH)(COO)(OSi)	O(CC3)(CCO)	110.2430	0.000	1	110.2430	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6]HH)(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CC[6]HH)(CF3)(COO)(OH)	O(CCHH)(CCO)	114.0120	0.000	1	114.0120	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	O(CH3)(CCO)	111.9470	0.000	1	111.9470	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	O(CCHH)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	O(CCHH)(CCO)	111.7980	0.000	1	111.7980	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	O(CC[6a]HH)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(OH)	O(CC[6a]HH)(CCO)	111.1385	0.958	2	111.1385	0.918	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(OH)	O(CH3)(CCO)	111.6065	0.794	2	111.6065	0.631	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(OH)	O(CC[6a]HH)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HH)(CCHN)(COO)(OH)	O(CC[6a]HH)(CCO)	111.8420	0.000	1	111.8420	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OC)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OC)	O(CH3)(CCO)	109.9420	0.000	1	109.9420	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OH)	O(CC3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(OH)	O(CC3)(CCO)	110.7500	0.000	1	110.7500	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CC[6a]HO)(CBrCH)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CC[6a]HO)(CBrCH)(COO)(OH)	O(CH3)(CCO)	112.0140	0.000	1	112.0140	0.000	1	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OC)(O)	C(CHOO)(CH3)(COO)(OH)	O(CH3)(CCO)	C(CCCO)(OC)(O)	C(CHOO)(CH3)(COO)(OH)	O(CH3)(CCO)	111.2135	0.995	2	111.2135	0.990	2	111.7854	1.361	35	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:S-4:C-3:C-2:	C-4:C-3:	C(CCCS)(OC)(O)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	O(CCHH)(CCO)	C(CCCS)(OC)(O)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	O(CCHH)(CCO)	111.6550	0.000	1	111.6550	0.000	1	111.6550	0.000	1	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C-4:Si-4:C-3:O-2:	C-4:C-3:	C(CSiCO)(OC)(O)	C(CCCH)(SiC3)(COO)(OH)	O(CC[6a]HH)(CCO)	C(CSiCO)(OC)(O)	C(CCCH)(SiC3)(COO)(OH)	O(CC[6a]HH)(CCO)	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:O-2:	C-4:C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	O(CCHH)(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	O(CCHH)(CCO)	110.0710	0.000	1	110.0710	0.000	1	111.3560	1.365	3	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:O-2:	C-4:C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(OH)	O(CCHH)(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(OH)	O(CCHH)(CCO)	112.3540	0.000	1	112.3540	0.000	1	111.3560	1.365	3	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:O-2:	C-4:C-3:	C(CC[5]CO)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	O(CCHH)(CCO)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	O(CCHH)(CCO)	111.6430	0.000	1	111.6430	0.000	1	111.3560	1.365	3	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-4:C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[5a,6]C[6]H)(CF3)(COO)(OH)	O(CCHH)(CCO)	112.1840	0.000	1	112.1840	0.000	1	112.4832	0.829	6	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-4:C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	O(CH3)(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CC[6]CO)(COO)(OH)	O(CH3)(CCO)	113.4660	0.404	2	113.4660	0.164	2	112.4832	0.829	6	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:O-2:	C-4:C-3:	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CF3)(COO)(OH)	O(CCHH)(CCO)	C(CC[6]CO)(OC)(O)	C(C[6]C[6]2H)(CF3)(COO)(OH)	O(CCHH)(CCO)	111.9277	0.720	3	111.9277	0.518	3	112.4832	0.829	6	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:2:	4:3:	C-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-4:C-3:	C(CC[6]2O)(OC)(O)	C(C[6]C[6]2H)2(COO)(OH)	O(CCHH)(CCO)	C(CC[6]2O)(OC)(O)	C(C[6]C[6]2H)2(COO)(OH)	O(CCHH)(CCO)	112.6670	0.000	1	112.6670	0.000	1	112.6670	0.000	1	111.6271	1.467	65	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CCHH)(CH3)(CNO)(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CCHH)(CH3)(CNO)(COO)	O(CCO)(H)	111.1400	0.000	1	111.1400	0.000	1	113.2466	3.481	12	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CCHH)2(COO)2	O(CCO)(H)	C(CC3)(OH)(O)	C(CCHH)2(COO)2	O(CCO)(H)	114.8457	3.065	3	114.8457	9.396	3	113.2466	3.481	12	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CH3)2(CCH)(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CH3)2(CCH)(COO)	O(CCO)(H)	115.1370	0.000	1	115.1370	0.000	1	113.2466	3.481	12	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CH3)2(COO)2	O(CCO)(H)	C(CC3)(OH)(O)	C(CH3)2(COO)2	O(CCO)(H)	112.7690	0.450	2	112.7690	0.202	2	113.2466	3.481	12	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	O(CCO)(H)	C(CC3)(OH)(O)	C(CSiHH)(CH3)(COO)2	O(CCO)(H)	112.5214	0.363	5	112.5214	0.132	5	113.2466	3.481	12	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:H-1:	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NCH)	O(CCO)(H)	C(CCCN)(OH)(O)	C(CC[6a]HH)(CCHN)(COO)(NCH)	O(CCO)(H)	112.0700	0.207	3	112.0700	0.043	3	113.0201	2.881	15	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:H-1:	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCH)	O(CCO)(H)	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCH)	O(CCO)(H)	113.5877	2.027	8	113.5877	4.109	8	113.0201	2.881	15	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:H-1:	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCO)	O(CCO)(H)	C(CCCN)(OH)(O)	C(CH3)2(COO)(NCO)	O(CCO)(H)	112.7650	0.000	1	112.7650	0.000	1	113.0201	2.881	15	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:H-1:	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NCH)	O(CCO)(H)	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NCH)	O(CCO)(H)	113.4120	0.949	2	113.4120	0.900	2	113.0201	2.881	15	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-3:H-1:	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NHS)	O(CCO)(H)	C(CCCN)(OH)(O)	C(CHHO)(CH3)(COO)(NHS)	O(CCO)(H)	110.8000	0.000	1	110.8000	0.000	1	113.0201	2.881	15	113.1207	3.037	27	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCC)(COO)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCC)(COO)	O(CCHH)(CCO)	111.4990	0.000	1	111.4990	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCO)(COO)	O(CCCH)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)(CCO)(COO)	O(CCCH)(CCO)	109.8910	0.000	1	109.8910	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)(COO)2	O(CH3)(CCO)	112.7375	0.754	4	112.7375	0.568	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CHHN)(CCH)(COO)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CHHN)(CCH)(COO)	O(CCHH)(CCO)	112.0675	0.050	2	112.0675	0.003	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CHHO)(CCH)(COO)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CHHO)(CCH)(COO)	O(CCHH)(CCO)	111.6640	0.000	1	111.6640	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)2(CCH)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCHH)2(CCH)(COO)	O(CH3)(CCO)	114.4600	0.000	1	114.4600	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)2(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CCHH)2(COO)2	O(CCHH)(CCO)	111.3152	0.790	4	111.3152	0.624	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)2(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCHH)2(COO)2	O(CH3)(CCO)	111.0111	1.506	21	111.0111	2.268	21	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CC[5]HH)(CCHH)(CCO)(COO)	O(CC3)(CCO)	109.3890	0.000	1	109.3890	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5]HH)2(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[5]HH)2(COO)2	O(CCHH)(CCO)	110.6333	1.145	4	110.6333	1.311	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)(CCHH)(COO)2	O(CH3)(CCO)	110.3837	0.394	4	110.3837	0.156	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)(CC[6a]CH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)(CC[6a]CH)(COO)2	O(CH3)(CCO)	109.7040	2.840	2	109.7040	8.064	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[5a]HH)2(CC[6a]O)(COO)	O(CCHH)(CCO)	109.5940	0.000	1	109.5940	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)(COO)2	O(CH3)(CCO)	110.8075	0.462	2	110.8075	0.213	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	O(CCHH)(CCO)	111.5520	0.000	1	111.5520	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]2H)(CCHH)(COO)2	O(CH3)(CCO)	112.7740	0.000	1	112.7740	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(CCO)(COO)	O(CH3)(CCO)	110.6090	0.000	1	110.6090	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	O(CC[6a]HH)(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(COS)	O(CC[6a]HH)(CCO)	110.3320	0.000	1	110.3320	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)2	O(CH3)(CCO)	110.7560	1.323	6	110.7560	1.750	6	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CC[6]HH)(CCO)(COO)	O(CH3)(CCO)	112.7880	0.000	1	112.7880	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CN[5a]HH)(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CN[5a]HH)(COO)2	O(CCHH)(CCO)	109.6550	0.241	4	109.6550	0.058	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)2(CCO)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)2(CCO)(COO)	O(CH3)(CCO)	111.7188	0.575	4	111.7188	0.331	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)2(COO)2	O(CCHH)(CCO)	110.3319	0.708	8	110.3319	0.502	8	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	O(CCHH)(CCO)	110.2135	0.108	2	110.2135	0.012	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HN)(CCHH)(COO)2	O(CH3)(CCO)	110.0545	1.528	2	110.0545	2.335	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HN)(CC[5]HH)(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HN)(CC[5]HH)(COO)2	O(CCHH)(CCO)	108.9935	0.142	2	108.9935	0.020	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HO)(CCHH)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HO)(CCHH)(COO)2	O(CH3)(CCO)	110.7715	0.882	2	110.7715	0.778	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)2(CCH)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CH3)2(CCH)(COO)	O(CH3)(CCO)	112.2090	0.000	1	112.2090	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)2(CCO)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CH3)2(CCO)(COO)	O(CH3)(CCO)	110.4685	1.145	2	110.4685	1.311	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)2(CHH)(COO)	O(CHHO)(CCO)	C(CC3)(OC)(O)	C(CH3)2(CHH)(COO)	O(CHHO)(CCO)	110.6130	0.000	1	110.6130	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)2(CNO)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CH3)2(CNO)(COO)	O(CH3)(CCO)	112.7565	0.127	2	112.7565	0.016	2	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)2(COO)2	O(CC[6a]HH)(CCO)	C(CC3)(OC)(O)	C(CH3)2(COO)2	O(CC[6a]HH)(CCO)	111.0173	0.614	4	111.0173	0.377	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CSeHH)2(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CSeHH)2(COO)2	O(CCHH)(CCO)	109.3038	0.652	4	109.3038	0.425	4	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CC3)(CCO)	110.4110	0.000	1	110.4110	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CCHH)(CCO)	110.2880	0.000	1	110.2880	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CSiHH)(CH3)(COO)2	O(CH3)(CCO)	110.0850	0.000	1	110.0850	0.000	1	110.8447	1.714	101	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCCH)(CCHH)(COO)(NCH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CCHH)(COO)(NCH)	O(CH3)(CCO)	112.7780	0.000	1	112.7780	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NCH)	O(CC3)(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NCH)	O(CC3)(CCO)	111.7350	0.000	1	111.7350	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NOO)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CH3)(COO)(NOO)	O(CH3)(CCO)	110.1300	0.000	1	110.1300	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCCH)(CHHO)(COO)(NHH)	O(CC3)(CCO)	C(CCCN)(OC)(O)	C(CCCH)(CHHO)(COO)(NHH)	O(CC3)(CCO)	111.3980	0.755	2	111.3980	0.570	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCHH)(CF3)(COO)(NHH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CCHH)(CF3)(COO)(NHH)	O(CCHH)(CCO)	124.9110	0.000	1	124.9110	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	O(CC3)(CCO)	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	O(CC3)(CCO)	109.8295	0.107	2	109.8295	0.011	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	O(CC[6a]HH)(CCO)	C(CCCN)(OC)(O)	C(CCHH)2(COO)(NCH)	O(CC[6a]HH)(CCO)	111.9000	0.000	1	111.9000	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6]HH)(CCHH)(COO)(NCH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6]HH)(CCHH)(COO)(NCH)	O(CH3)(CCO)	111.0455	0.158	2	111.0455	0.025	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6]HH)(CHHO)(COO)(NCH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6]HH)(CHHO)(COO)(NCH)	O(CH3)(CCO)	111.7825	0.117	2	111.7825	0.014	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NHS)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NHS)	O(CCHH)(CCO)	111.3750	1.254	2	111.3750	1.574	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NOO)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CCHH)(COO)(NOO)	O(CH3)(CCO)	108.0780	0.000	1	108.0780	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	O(CH3)(CCO)	113.9980	0.000	1	113.9980	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CF3)(COO)(NHH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CF3)(COO)(NHH)	O(CCHH)(CCO)	111.6605	0.442	2	111.6605	0.195	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(NCH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]CH)(CH3)(COO)(NCH)	O(CH3)(CCO)	111.4753	0.593	3	111.4753	0.352	3	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCC)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCC)	O(CH3)(CCO)	111.9300	0.000	2	111.9300	0.000	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CCHH)(COO)(NCH)	O(CCHH)(CCO)	124.5485	0.622	2	124.5485	0.386	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	O(CCHH)(CCO)	112.7455	0.733	2	112.7455	0.538	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NCH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NCH)	O(CCHH)(CCO)	111.3847	0.593	3	111.3847	0.352	3	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NOO)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HH)2(COO)(NOO)	O(CCHH)(CCO)	111.7190	0.000	1	111.7190	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	O(CC3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	O(CC3)(CCO)	109.7650	0.000	1	109.7650	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CC[6a]HN)(CH3)(COO)(NOO)	O(CH3)(CCO)	109.5550	0.000	1	109.5550	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CC3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CC3)(CCO)	111.2785	0.538	6	111.2785	0.290	6	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CCCH)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CCCH)(CCO)	113.4205	0.426	2	113.4205	0.182	2	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CCHH)(CCO)	112.1140	0.000	1	112.1140	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CC[6a]HH)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CC[6a]HH)(CCO)	112.2490	0.742	3	112.2490	0.551	3	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCH)	O(CH3)(CCO)	111.9089	1.094	41	111.9089	1.196	41	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCS)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NCS)	O(CH3)(CCO)	112.3360	0.000	1	112.3360	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHN)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHN)	O(CH3)(CCO)	112.1290	0.000	1	112.1290	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHS)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(COO)(NHS)	O(CH3)(CCO)	111.8030	0.675	7	111.8030	0.456	7	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	O(CCHH)(CCO)	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	O(CCHH)(CCO)	110.3720	0.000	1	110.3720	0.000	1	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(COO)(NCH)	O(CH3)(CCO)	111.4159	0.417	7	111.4159	0.174	7	112.0652	5.866	104	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:C-3:	C-4:C-3:	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	O(CC[6a]HH)(CCO)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	O(CC[6a]HH)(CCO)	108.4300	0.387	2	108.4300	0.150	2	110.1301	1.276	8	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:C-3:	C-4:C-3:	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	O(CH3)(CCO)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	O(CH3)(CCO)	110.7370	0.405	4	110.7370	0.164	4	110.1301	1.276	8	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:C-3:	C-4:C-3:	C(CC[5]CC)(OC)(O)	C(C[5]C[5]N[5]H)(CH3)(COO)2	O(CCHH)(CCO)	C(CC[5]CC)(OC)(O)	C(C[5]C[5]N[5]H)(CH3)(COO)2	O(CCHH)(CCO)	110.6165	0.749	2	110.6165	0.561	2	110.1301	1.276	8	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:N-3:	C-4:C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	O(CCHH)(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	O(CCHH)(CCO)	113.6800	0.000	1	113.6800	0.000	1	111.9173	2.873	3	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:N-3:	C-4:C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	O(CCHH)(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	O(CCHH)(CCO)	111.7730	0.000	1	111.7730	0.000	1	111.9173	2.873	3	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:N-3:	C-4:C-3:	C(CC[5]CN)(OC)(O)	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	O(CCHH)(CCO)	C(CC[5]CN)(OC)(O)	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	O(CCHH)(CCO)	110.2990	0.000	1	110.2990	0.000	1	111.9173	2.873	3	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:C-3:	C[6,6]-4:C-3:	C(CC[6]CC)(OC[6,6])(O)	C(C[6]C[6]2H)(CCHH)(COO)2	O(C[6,6]C[3x6]2H)(CCO)	C(CC[6]CC)(OC[6,6])(O)	C(C[6]C[6]2H)(CCHH)(COO)2	O(C[6,6]C[3x6]2H)(CCO)	110.2315	1.661	4	110.2315	2.760	4	110.2315	2.760	4	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:3:3:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-3:N-3:	C-4:C-3:	C(CC[6]CN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	O(CH3)(CCO)	C(CC[6]CN)(OC)(O)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	O(CH3)(CCO)	113.2040	0.000	1	113.2040	0.000	1	113.2040	0.000	1	111.4073	4.082	221	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	2:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	N-2:C-3:	C(CC3)(ON)(O)	C(CH3)3(COO)	O(NC[5a])(CCO)	C(CC3)(ON)(O)	C(CH3)3(COO)	O(NC[5a])(CCO)	109.6650	0.000	1	109.6650	0.000	1	109.6650	0.000	1	109.6650	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CCHH)(CH3)2(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CCHH)(CH3)2(COO)	O(CCO)(H)	112.0780	0.000	1	112.0780	0.000	1	113.6799	2.481	16	113.6808	2.326	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CC[6a]HN)(CH3)2(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CC[6a]HN)(CH3)2(COO)	O(CCO)(H)	111.0080	0.000	1	111.0080	0.000	1	113.6799	2.481	16	113.6808	2.326	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CH3)3(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CH3)3(COO)	O(CCO)(H)	113.5422	1.499	8	113.5422	2.247	8	113.6799	2.481	16	113.6808	2.326	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CHHN)2(CH3)(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CHHN)2(CH3)(COO)	O(CCO)(H)	112.4040	0.000	1	112.4040	0.000	1	113.6799	2.481	16	113.6808	2.326	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CHHO)(CH3)2(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CHHO)(CH3)2(COO)	O(CCO)(H)	115.1857	0.423	4	115.1857	0.179	4	113.6799	2.481	16	113.6808	2.326	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OH)(O)	C(CN[6]HH)(CH3)2(COO)	O(CCO)(H)	C(CC3)(OH)(O)	C(CN[6]HH)(CH3)2(COO)	O(CCO)(H)	114.3080	0.000	1	114.3080	0.000	1	113.6799	2.481	16	113.6808	2.326	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:1:	C-4:O-2:O-1:	S-4:C-4:C-4:C-3:	C-3:H-1:	C(CCCS)(OH)(O)	C(SC[6a]OO)(CCCH)(CH3)(COO)	O(CCO)(H)	C(CCCS)(OH)(O)	C(SC[6a]OO)(CCCH)(CH3)(COO)	O(CCO)(H)	113.6950	0.000	1	113.6950	0.000	1	113.6950	0.000	1	113.6808	2.326	17	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:2:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:N-2:	C(CC3)(ON)(O)	C(CH3)3(COO)	O(CCO)(NC)	C(CC3)(ON)(O)	C(CH3)3(COO)	O(CCO)(NC)	110.2460	0.857	2	110.2460	0.734	2	110.2460	0.734	2	110.2460	0.734	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[5]C)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[5]C)(CCO)	113.7900	0.000	1	113.7900	0.000	1	111.9955	1.467	4	111.9955	1.467	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	3:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[5a]C)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[5a]C)(CCO)	111.3973	0.233	3	111.3973	0.054	3	111.9955	1.467	4	111.9955	1.467	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CCHO)(CH3)(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CCHO)(CH3)(COO)	O(CH3)(CCO)	111.5210	0.000	1	111.5210	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHH)(CH3)2(COO)	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CCHH)(CH3)2(COO)	O(CC3)(CCO)	111.4730	0.000	1	111.4730	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	O(CC3)(CCO)	112.5770	0.000	1	112.5770	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CCHN)(CH3)2(COO)	O(CH3)(CCO)	112.0865	0.679	4	112.0865	0.461	4	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CCHO)(CH3)2(COO)	O(CCCH)(CCO)	C(CC3)(OC)(O)	C(CCHO)(CH3)2(COO)	O(CCCH)(CCO)	111.9660	0.475	2	111.9660	0.226	2	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[5]HH)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[5]HH)(CH3)2(COO)	O(CH3)(CCO)	111.1770	0.000	1	111.1770	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6]HH)(CCHH)2(COO)	O(CH3)(CCO)	111.6770	0.000	1	111.6770	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6]HN)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6]HN)(CH3)2(COO)	O(CH3)(CCO)	111.8750	0.000	1	111.8750	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]CH)(CH3)2(COO)	O(CH3)(CCO)	111.0040	0.000	1	111.0040	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CC[6a]HH)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OC)(O)	C(CC[6a]HH)(CH3)2(COO)	O(CH3)(CCO)	112.0360	1.545	3	112.0360	2.386	3	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC3)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC3)(CCO)	111.5980	0.286	2	111.5980	0.082	2	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CCHH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CCHH)(CCO)	111.3601	0.363	9	111.3601	0.132	9	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[4,6]HH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[4,6]HH)(CCO)	112.1770	0.000	1	112.1770	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[5]HH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[5]HH)(CCO)	112.2535	1.095	6	112.2535	1.200	6	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[6]CH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[6]CH)(CCO)	112.6205	0.923	2	112.6205	0.852	2	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[6]HH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CC[6]HH)(CCO)	112.0048	0.846	5	112.0048	0.716	5	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CHHO)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CHHO)(CCO)	112.0838	0.754	5	112.0838	0.568	5	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CN[5]HH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CN[5]HH)(CCO)	111.3500	0.000	1	111.3500	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CN[5a]HH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CN[5a]HH)(CCO)	114.1750	0.157	2	114.1750	0.025	2	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CN[6a]HH)(CCO)	C(CC3)(OC)(O)	C(CH3)3(COO)	O(CN[6a]HH)(CCO)	111.0110	0.000	1	111.0110	0.000	1	111.9444	0.778	50	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	P-4:C-3:	C(CC3)(OP)(O)	C(CH3)3(COO)	O(PC[6a]2Se)(CCO)	C(CC3)(OP)(O)	C(CH3)3(COO)	O(PC[6a]2Se)(CCO)	111.2950	0.000	1	111.2950	0.000	1	111.2950	0.000	1	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:N-4:C-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CH3)2(NH3)(COO)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CH3)2(NH3)(COO)	O(CH3)(CCO)	110.1554	0.096	5	110.1554	0.009	5	110.4567	0.407	7	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C-4:C-4:N-4:C-3:	C-4:C-3:	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(NH3)(COO)	O(CH3)(CCO)	C(CCCN)(OC)(O)	C(CSiHH)(CH3)(NH3)(COO)	O(CH3)(CCO)	111.2100	0.902	2	111.2100	0.814	2	110.4567	0.407	7	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C[3,5]-4:C-4:C-4:C-3:	C-4:C-3:	C(CC[3,5]CC)(OC)(O)	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	O(CH3)(CCO)	C(CC[3,5]CC)(OC)(O)	C(C[3,5]C[5,6a]C[3,5]N[3])(CCHH)(CH3)(COO)	O(CH3)(CCO)	110.0250	0.000	1	110.0250	0.000	1	110.0250	0.000	1	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C[4,6]-4:C-4:C-4:C-3:	C-4:C-3:	C(CC[4,6]CC)(OC)(O)	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	O(CH3)(CCO)	C(CC[4,6]CC)(OC)(O)	C(C[4,6]C[4,6,6]2H)(CCHH)(CHHO)(COO)	O(CH3)(CCO)	110.9270	0.000	1	110.9270	0.000	1	110.9270	0.000	1	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-4:C-3:	C-4:C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	O(CH3)(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[5,6]C[6]H)(CH3)2(COO)	O(CH3)(CCO)	112.9390	0.000	1	112.9390	0.000	1	112.2764	0.429	9	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-4:C-3:	C-4:C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2H)(CH3)2(COO)	O(CH3)(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[6]2H)(CH3)2(COO)	O(CH3)(CCO)	112.0803	0.608	7	112.0803	0.370	7	112.2764	0.429	9	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:O-1:	C[6]-4:C-4:C-4:C-3:	C-4:C-3:	C(CC[6]CC)(OC)(O)	C(C[6]C[6]O[6]H)(CH3)2(COO)	O(CH3)(CCO)	C(CC[6]CC)(OC)(O)	C(C[6]C[6]O[6]H)(CH3)2(COO)	O(CH3)(CCO)	112.9870	0.000	1	112.9870	0.000	1	112.2764	0.429	9	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	4:3:	C-4:O-2:S-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)(S)	C(CH3)3(COS)	O(CCHH)(CCS)	C(CC3)(OC)(S)	C(CH3)3(COS)	O(CCHH)(CCS)	110.5660	0.099	2	110.5660	0.010	2	110.5660	0.010	2	111.7505	0.954	71	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:4:4:3:	5:3:	C-4:O-2:O-1:	C-4:C-4:C-4:C-3:	Nb-5:C-3:	C(CC3)(ONb)(O)	C(CH3)3(COO)	O(NbN4)(CCO)	C(CC3)(ONb)(O)	C(CH3)3(COO)	O(NbN4)(CCO)	114.5380	0.000	1	114.5380	0.000	1	114.5380	0.000	1	114.5380	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	4:6:3:1:	4:3:	C-4:O-2:O-1:	C-4:S-6:C-3:H-1:	C-4:C-3:	C(CCHS)(OC)(O)	C(CC[6a]HO)(SF5)(COO)(H)	O(CH3)(CCO)	C(CCHS)(OC)(O)	C(CC[6a]HO)(SF5)(COO)(H)	O(CH3)(CCO)	112.4500	0.000	1	112.4500	0.000	1	112.4500	0.000	1	112.4500	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:1:	6:4:3:1:	4:3:	C-4:O-2:O-1:	C[3]-6:C-4:C-3:H-1:	C[6]-4:C-3:	C(CC[3]CH)(OC[6])(O)	C(C[3]C[3]2H3)(CH3)(COO)(H)	O(C[6]C[3,6]C[6]H)(CCO)	C(CC[3]CH)(OC[6])(O)	C(C[3]C[3]2H3)(CH3)(COO)(H)	O(C[6]C[3,6]C[6]H)(CCO)	110.5770	0.000	1	110.5770	0.000	1	110.5770	0.000	1	110.5770	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	2:4:3:1:	4:3:	C-4:N-2:O-2:	S-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHS)(NS)(OC)	C(SC[6a])(CCHH)(CNO)(H)	O(CH3)(CCN)	C(CCHS)(NS)(OC)	C(SC[6a])(CCHH)(CNO)(H)	O(CH3)(CCN)	110.4350	0.000	1	110.4350	0.000	1	110.4350	0.000	1	113.2040	15.335	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	2:4:3:1:	4:3:	C-4:O-2:O-2:	S-2:C-4:C-3:H-1:	C-4:C-3:	C(CCHS)(OCo)(OC)	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	O(CCHH)(CCO)	C(CCHS)(OCo)(OC)	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	O(CCHH)(CCO)	115.9730	0.000	1	115.9730	0.000	1	115.9730	0.000	1	113.2040	15.335	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:1:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(NNi)(OH)	C(CNO)(H)3	O(CCN)(H)	C(CH3)(NNi)(OH)	C(CNO)(H)3	O(CCN)(H)	119.0170	0.000	1	119.0170	0.000	1	119.0170	0.000	1	119.1009	103.215	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:1:	C-4:O-2:O-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:H-1:	C(CCl3)(OMo)(OH)	C(COO)(Cl)3	O(CCO)(H)	C(CCl3)(OMo)(OH)	C(COO)(Cl)3	O(CCO)(H)	114.3710	0.000	1	114.3710	0.000	1	114.3710	0.000	1	119.1009	103.215	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:1:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(OC)(OH)	C(COO)(H)3	O(CCO)(H)	C(CH3)(OC)(OH)	C(COO)(H)3	O(CCO)(H)	141.2100	0.000	1	141.2100	0.000	1	120.0636	148.069	5	119.1009	103.215	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:1:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(OCo)(OH)	C(COO)(H)3	O(CCO)(H)	C(CH3)(OCo)(OH)	C(COO)(H)3	O(CCO)(H)	115.3600	0.000	1	115.3600	0.000	1	120.0636	148.069	5	119.1009	103.215	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:1:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(OIr)(OH)	C(COO)(H)3	O(CCO)(H)	C(CH3)(OIr)(OH)	C(COO)(H)3	O(CCO)(H)	110.0230	0.000	1	110.0230	0.000	1	120.0636	148.069	5	119.1009	103.215	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:1:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(OMg)(OH)	C(COO)(H)3	O(CCO)(H)	C(CH3)(OMg)(OH)	C(COO)(H)3	O(CCO)(H)	117.7770	0.000	1	117.7770	0.000	1	120.0636	148.069	5	119.1009	103.215	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:1:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(ONi)(OH)	C(COO)(H)3	O(CCO)(H)	C(CH3)(ONi)(OH)	C(COO)(H)3	O(CCO)(H)	115.9480	0.000	1	115.9480	0.000	1	120.0636	148.069	5	119.1009	103.215	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:2:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CH3)(NPt)(ON)	C(CNO)(H)3	O(CCN)(NC)	C(CH3)(NPt)(ON)	C(CNO)(H)3	O(CCN)(NC)	110.5980	0.034	2	110.5980	0.001	2	110.5980	0.001	2	110.5980	0.001	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	I-3:C-3:	C(CH3)(OB)(OI)	C(COO)(H)3	O(IC[6a]O)(CCO)	C(CH3)(OB)(OI)	C(COO)(H)3	O(IC[6a]O)(CCO)	119.2560	0.000	1	119.2560	0.000	1	119.2560	0.000	1	119.2560	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:C-2:O-2:	C-3:H-1:H-1:H-1:	B-4:C-3:	C(CH3)(CC)(OB)	C(CCO)(H)3	O(BC[6a]2C)(CCC)	C(CH3)(CC)(OB)	C(CCO)(H)3	O(BC[6a]2C)(CCC)	113.8190	0.000	1	113.8190	0.000	1	113.8190	0.000	1	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:N-2:O-2:	C-3:Cl-1:Cl-1:Cl-1:	C-4:C-3:	C(CCl3)(NH)(OC)	C(CNO)(Cl)3	O(CC[6a]HH)(CCN)	C(CCl3)(NH)(OC)	C(CNO)(Cl)3	O(CC[6a]HH)(CCN)	107.7730	0.000	1	107.7730	0.000	1	107.7730	0.000	1	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NO)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	C(CH3)(NO)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	113.1100	0.000	1	113.1100	0.000	1	112.4436	0.683	5	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NOs)(OC)	C(CNO)(H)3	O(CCCH)(CCN)	C(CH3)(NOs)(OC)	C(CNO)(H)3	O(CCCH)(CCN)	112.9070	0.000	1	112.9070	0.000	1	112.4436	0.683	5	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NPd)(OC)	C(CNO)(H)3	O(CH3)(CCN)	C(CH3)(NPd)(OC)	C(CNO)(H)3	O(CH3)(CCN)	112.4430	0.895	2	112.4430	0.801	2	112.4436	0.683	5	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NS)(OC)	C(CNO)(H)3	O(CCCH)(CCN)	C(CH3)(NS)(OC)	C(CNO)(H)3	O(CCCH)(CCN)	111.3150	0.000	1	111.3150	0.000	1	112.4436	0.683	5	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:F-1:F-1:F-1:	Si-4:C-3:	C(CF3)(OSi)(NN)	C(CNO)(F)3	O(SiC[6]ClO)(CCN)	C(CF3)(OSi)(NN)	C(CNO)(F)3	O(SiC[6]ClO)(CCN)	113.7635	0.093	2	113.7635	0.009	2	114.0982	0.152	4	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:F-1:F-1:F-1:	Si-4:C-3:	C(CF3)(OSi)(NN)	C(CNO)(F)3	O(SiC[6a]HO)(CCN)	C(CF3)(OSi)(NN)	C(CNO)(F)3	O(SiC[6a]HO)(CCN)	114.4330	0.007	2	114.4330	0.000	2	114.0982	0.152	4	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	Si-4:C-3:	C(CH3)(OSi)(NN)	C(CNO)(H)3	O(SiCCO)(CCN)	C(CH3)(OSi)(NN)	C(CNO)(H)3	O(SiCCO)(CCN)	116.6130	0.000	1	116.6130	0.000	1	116.8510	0.043	3	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	Si-4:C-3:	C(CH3)(OSi)(NN)	C(CNO)(H)3	O(SiC[6a]2O)(CCN)	C(CH3)(OSi)(NN)	C(CNO)(H)3	O(SiC[6a]2O)(CCN)	116.9700	0.037	2	116.9700	0.001	2	116.8510	0.043	3	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	B-4:C-3:	C(CH3)(OB)(OI)	C(COO)(H)3	O(BF3)(CCO)	C(CH3)(OB)(OI)	C(COO)(H)3	O(BF3)(CCO)	123.1260	0.000	1	123.1260	0.000	1	123.1260	0.000	1	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OC)(OH)	C(COO)(H)3	O(CCHH)(CCO)	C(CH3)(OC)(OH)	C(COO)(H)3	O(CCHH)(CCO)	113.9080	0.000	1	113.9080	0.000	1	113.3435	4.809	11	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OCo)(OC)	C(COO)(H)3	O(CCHH)(CCO)	C(CH3)(OCo)(OC)	C(COO)(H)3	O(CCHH)(CCO)	112.2730	0.000	1	112.2730	0.000	1	113.3435	4.809	11	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OIr)(OC)	C(COO)(H)3	O(CIrCH)(CCO)	C(CH3)(OIr)(OC)	C(COO)(H)3	O(CIrCH)(CCO)	115.0010	0.000	1	115.0010	0.000	1	113.3435	4.809	11	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OMn)(OC)	C(COO)(H)3	O(CCHH)(CCO)	C(CH3)(OMn)(OC)	C(COO)(H)3	O(CCHH)(CCO)	112.0978	2.411	5	112.0978	5.813	5	113.3435	4.809	11	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OPd)(OC)	C(COO)(H)3	O(CCHH)(CCO)	C(CH3)(OPd)(OC)	C(COO)(H)3	O(CCHH)(CCO)	113.3520	0.000	1	113.3520	0.000	1	113.3435	4.809	11	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(ORh)(OC)	C(COO)(H)3	O(CRhCH)(CCO)	C(CH3)(ORh)(OC)	C(COO)(H)3	O(CRhCH)(CCO)	115.7680	0.000	1	115.7680	0.000	1	113.3435	4.809	11	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OTi)(OC)	C(COO)(H)3	O(CCHH)(CCO)	C(CH3)(OTi)(OC)	C(COO)(H)3	O(CCHH)(CCO)	115.9880	0.000	1	115.9880	0.000	1	113.3435	4.809	11	113.8716	8.572	26	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:2:3:1:	4:3:	C-4:N-2:O-2:	C[6a]-3:S-2:C-3:H-1:	C-4:C-3:	C(CC[6a]HS)(NS)(OC)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	O(CH3)(CCN)	C(CC[6a]HS)(NS)(OC)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	O(CH3)(CCN)	112.5990	0.000	1	112.5990	0.000	1	112.5990	0.000	1	112.5990	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:1:1:	3:1:	C-4:O-2:O-2:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OCo)(OH)	C(COO)2(H)2	O(CCO)(H)	C(CCHH)(OCo)(OH)	C(COO)2(H)2	O(CCO)(H)	111.6030	0.000	1	111.6030	0.000	1	116.6757	19.317	3	116.6757	19.317	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:1:1:	3:1:	C-4:O-2:O-2:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OCu)(OH)	C(COO)2(H)2	O(CCO)(H)	C(CCHH)(OCu)(OH)	C(COO)2(H)2	O(CCO)(H)	119.2120	0.188	2	119.2120	0.035	2	116.6757	19.317	3	116.6757	19.317	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:1:1:	3:3:	C-4:N-2:O-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCC)(CCN)	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCC)(CCN)	118.5930	0.000	1	118.5930	0.000	1	118.5930	0.000	1	118.5930	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:1:1:	4:3:	C-4:N-2:O-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCHH)(CCN)	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	O(CCHH)(CCN)	111.2420	0.000	1	111.2420	0.000	1	111.2420	0.000	1	109.1218	6.152	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:1:1:	4:3:	C-4:N-2:O-2:	N[5a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(NC)(OC)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCHH)(CCN)	C(CN[5a]HH)(NC)(OC)	C(N[5a]C[5a]2)(CNO)(H)2	O(CCHH)(CCN)	111.5570	0.000	1	111.5570	0.000	1	111.5570	0.000	1	109.1218	6.152	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:1:1:	4:3:	C-4:O-2:O-2:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(OC)2	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CH3)(CCO)	C(CN[5]HH)(OC)2	C(N[5]C[5,6a]C[5])(COO)(H)2	O(CH3)(CCO)	107.9830	2.247	4	107.9830	5.049	4	107.9830	5.049	4	109.1218	6.152	6	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:1:1:	5:3:	C-4:O-2:N-2:	C-3:N-3:H-1:H-1:	In-5:C-3:	C(CHHN)(OIn)(NC)	C(CNO)(NCC)(H)2	O(InO4)(CCN)	C(CHHN)(OIn)(NC)	C(CNO)(NCC)(H)2	O(InO4)(CCN)	120.2400	0.049	2	120.2400	0.002	2	120.2400	0.002	2	120.2400	0.002	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:3:1:	4:3:	C-4:N-2:O-2:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:	C(CC[6a]HN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	O(CH3)(CCN)	C(CC[6a]HN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	O(CH3)(CCN)	110.7130	0.000	1	110.7130	0.000	1	110.7130	0.000	1	110.7130	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:3:4:3:	4:3:	C-4:N-2:O-2:	C[6a]-3:N-3:C-4:C-3:	C-4:C-3:	C(CC[6a]CN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	O(CH3)(CCN)	C(CC[6a]CN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	O(CH3)(CCN)	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:4:3:1:	4:3:	C-4:N-2:O-2:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	O(CH3)(CCN)	C(CC[6a]CH)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	O(CH3)(CCN)	111.1130	0.000	1	111.1130	0.000	1	111.1130	0.000	1	111.0103	0.013	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:4:3:1:	4:3:	C-4:N-2:O-2:	C[6a]-3:C[6]-4:C-3:H-1:	C-4:C-3:	C(CC[6a]C[6]H)(NS)(OC)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	O(CH3)(CCN)	C(CC[6a]C[6]H)(NS)(OC)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	O(CH3)(CCN)	110.9590	0.099	2	110.9590	0.010	2	110.9590	0.010	2	111.0103	0.013	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:4:3:2:	4:3:	C-4:N-2:O-2:	C[6a]-3:C-4:C-3:O-2:	C-4:C-3:	C(CC[6a]CO)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	O(CH3)(CCN)	C(CC[6a]CO)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	O(CH3)(CCN)	109.2530	0.000	1	109.2530	0.000	1	109.2530	0.000	1	109.2530	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	3:4:3:3:	4:3:	C-4:O-2:O-2:	C[6]-3:C-4:C-3:C-3:	C-4:C-3:	C(CC[6]CC)(OCu)(OC)	C(C[6]C[6]N[6])(CH3)(COO)2	O(CCHH)(CCO)	C(CC[6]CC)(OCu)(OC)	C(C[6]C[6]N[6])(CH3)(COO)2	O(CCHH)(CCO)	112.8923	0.634	4	112.8923	0.402	4	112.8923	0.402	4	112.8923	0.402	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OCo)(OH)	C(CHHO)(COO)(H)2	O(CCO)(H)	C(CCHH)(OCo)(OH)	C(CHHO)(COO)(H)2	O(CCO)(H)	115.4300	0.000	1	115.4300	0.000	1	115.2598	0.454	5	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OMn)(OH)	C(CCCO)(COO)(H)2	O(CCO)(H)	C(CCHH)(OMn)(OH)	C(CCCO)(COO)(H)2	O(CCO)(H)	115.6740	0.160	2	115.6740	0.026	2	115.2598	0.454	5	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(ONi)(OH)	C(CH3)(COO)(H)2	O(CCO)(H)	C(CCHH)(ONi)(OH)	C(CH3)(COO)(H)2	O(CCO)(H)	114.0830	0.000	1	114.0830	0.000	1	115.2598	0.454	5	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OSn)(OH)	C(CSnHH)(COO)(H)2	O(CCO)(H)	C(CCHH)(OSn)(OH)	C(CSnHH)(COO)(H)2	O(CCO)(H)	115.4380	0.000	1	115.4380	0.000	1	115.2598	0.454	5	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OCo)(OH)	C(NCoCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OCo)(OH)	C(NCoCC)(COO)(H)2	O(CCO)(H)	112.1300	0.000	1	112.1300	0.000	1	115.4945	13.476	4	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OMn)(OH)	C(NMnCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(OMn)(OH)	C(NMnCC)(COO)(H)2	O(CCO)(H)	116.5140	0.000	1	116.5140	0.000	1	115.4945	13.476	4	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(ONi)(OH)	C(NNiCC)(COO)(H)2	O(CCO)(H)	C(CHHN)(ONi)(OH)	C(NNiCC)(COO)(H)2	O(CCO)(H)	113.1090	0.000	1	113.1090	0.000	1	115.4945	13.476	4	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:O-2:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(OZn)(OH)	C(NCHH)(COO)(H)2	O(CCO)(H)	C(CHHN)(OZn)(OH)	C(NCHH)(COO)(H)2	O(CCO)(H)	120.2250	0.000	1	120.2250	0.000	1	115.4945	13.476	4	115.3641	5.296	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:O-2:	C-4:C-3:Br-1:H-1:	C-4:C-3:	C(CBrCH)(NS)(OC)	C(CCHN)(CNO)(Br)(H)	O(CCHH)(CCN)	C(CBrCH)(NS)(OC)	C(CCHN)(CNO)(Br)(H)	O(CCHH)(CCN)	109.4120	0.000	1	109.4120	0.000	1	109.4120	0.000	1	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NC)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	C(CCHH)(NC)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	112.7080	0.000	1	112.7080	0.000	1	112.1885	0.540	2	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NPt)(OC)	C(CH3)(CNO)(H)2	O(CH3)(CCN)	C(CCHH)(NPt)(OC)	C(CH3)(CNO)(H)2	O(CH3)(CCN)	111.6690	0.000	1	111.6690	0.000	1	112.1885	0.540	2	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:O-2:	C[3]-4:C-3:Br-1:H-1:	C-4:C-3:	C(CC[3]BrH)(NS)(OC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	O(CCHH)(CCN)	C(CC[3]BrH)(NS)(OC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	O(CCHH)(CCN)	107.7760	0.000	1	107.7760	0.000	1	107.7760	0.000	1	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	B-4:C-3:	C(CCHH)(OB)(OC)	C(CCHH)(COO)(H)2	O(BC[6a]3)(CCO)	C(CCHH)(OB)(OC)	C(CCHH)(COO)(H)2	O(BC[6a]3)(CCO)	118.9210	0.000	1	118.9210	0.000	1	122.6875	28.373	2	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	B-4:C-3:	C(CCHH)(OB)(OC)	C(CH3)(COO)(H)2	O(BC[6a]3)(CCO)	C(CCHH)(OB)(OC)	C(CH3)(COO)(H)2	O(BC[6a]3)(CCO)	126.4540	0.000	1	126.4540	0.000	1	122.6875	28.373	2	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OAl)(OC)	C(CCHH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OAl)(OC)	C(CCHH)(COO)(H)2	O(CCHH)(CCO)	122.8770	0.000	1	122.8770	0.000	1	118.0938	27.107	5	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OB)(OC)	C(CCHH)(COO)(H)2	O(CCHH)(CCO)	C(CCHH)(OB)(OC)	C(CCHH)(COO)(H)2	O(CCHH)(CCO)	123.5520	0.000	1	123.5520	0.000	1	118.0938	27.107	5	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OB)(OC)	C(CH3)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OB)(OC)	C(CH3)(COO)(H)2	O(CH3)(CCO)	115.5290	0.000	1	115.5290	0.000	1	118.0938	27.107	5	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(OIr)(OC)	C(CIrCC)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(OIr)(OC)	C(CIrCC)(COO)(H)2	O(CH3)(CCO)	117.3950	0.000	1	117.3950	0.000	1	118.0938	27.107	5	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(ORh)(OC)	C(CC[6a]HP)(COO)(H)2	O(CH3)(CCO)	C(CCHH)(ORh)(OC)	C(CC[6a]HP)(COO)(H)2	O(CH3)(CCO)	111.1160	0.000	1	111.1160	0.000	1	118.0938	27.107	5	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OCo)(OC)	C(NCoCC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OCo)(OC)	C(NCoCC)(COO)(H)2	O(CCHH)(CCO)	112.4620	0.000	1	112.4620	0.000	1	112.7057	0.098	3	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OFe)(OC)	C(NFeCC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(OFe)(OC)	C(NFeCC)(COO)(H)2	O(CCHH)(CCO)	113.0580	0.000	1	113.0580	0.000	1	112.7057	0.098	3	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:1:1:	4:3:	C-4:O-2:O-2:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(ONi)(OC)	C(NNiCC)(COO)(H)2	O(CCHH)(CCO)	C(CHHN)(ONi)(OC)	C(NNiCC)(COO)(H)2	O(CCHH)(CCO)	112.5970	0.000	1	112.5970	0.000	1	112.7057	0.098	3	115.3947	32.032	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:3:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:C-3:H-1:	C-4:C-3:	C(CCCH)(OIr)(OC)	C(CCHH)(CCC)(COO)(H)	O(CH3)(CCO)	C(CCCH)(OIr)(OC)	C(CCHH)(CCC)(COO)(H)	O(CH3)(CCO)	112.6480	0.000	1	112.6480	0.000	1	112.6480	0.000	1	111.8220	1.365	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:3:3:1:	4:3:	C-4:O-2:O-2:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(ORh)(OC)	C(CCHH)(COO)(NHP)(H)	O(CH3)(CCO)	C(CCHN)(ORh)(OC)	C(CCHH)(COO)(NHP)(H)	O(CH3)(CCO)	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	111.8220	1.365	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:3:1:	3:1:	C-4:O-2:O-2:	N-4:C-4:C-3:H-1:	C-3:H-1:	C(CCHN)(OCu)(OH)	C(NCuHH)(CCHH)(COO)(H)	O(CCO)(H)	C(CCHN)(OCu)(OH)	C(NCuHH)(CCHH)(COO)(H)	O(CCO)(H)	119.5890	0.000	1	119.5890	0.000	1	119.5890	0.000	1	119.5890	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:3:1:	4:3:	C-4:N-2:O-2:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(NS)(OC)	C(CC[6a]CH)(CCHH)(CNO)(H)	O(CH3)(CCN)	C(CCCH)(NS)(OC)	C(CC[6a]CH)(CCHH)(CNO)(H)	O(CH3)(CCN)	110.2090	0.000	1	110.2090	0.000	1	110.3703	0.030	3	111.1615	2.524	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:3:1:	4:3:	C-4:N-2:O-2:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(NS)(OC)	C(CC[6a]HO)(CH3)(CNO)(H)	O(CH3)(CCN)	C(CCCH)(NS)(OC)	C(CC[6a]HO)(CH3)(CNO)(H)	O(CH3)(CCN)	110.4510	0.143	2	110.4510	0.020	2	110.3703	0.030	3	111.1615	2.524	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:3:1:	4:3:	C-4:O-2:O-2:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(ONb)(OC)	C(CCHH)(NH3)(COO)(H)	O(CH3)(CCO)	C(CCHN)(ONb)(OC)	C(CCHH)(NH3)(COO)(H)	O(CH3)(CCO)	113.5350	0.000	1	113.5350	0.000	1	113.5350	0.000	1	111.1615	2.524	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:3:1:	6:3:	C-4:O-2:O-2:	C-4:N-4:C-3:H-1:	Nb-6:C-3:	C(CCHN)(ONb)(OC)	C(CCHH)(NH3)(COO)(H)	O(NbCl5)(CCO)	C(CCHN)(ONb)(OC)	C(CCHH)(NH3)(COO)(H)	O(NbCl5)(CCO)	121.0000	0.000	1	121.0000	0.000	1	121.0000	0.000	1	121.0000	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:3:2:	4:3:	C-4:O-2:O-2:	C-4:C-4:C-3:O-2:	C-4:C-3:	C(CCCO)(OMg)(OC)	C(CH3)2(COO)(OMg)	O(CCHH)(CCO)	C(CCCO)(OMg)(OC)	C(CH3)2(COO)(OMg)	O(CCHH)(CCO)	116.1385	1.033	2	116.1385	1.067	2	116.1385	1.067	2	116.1385	1.067	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	3:1:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OFe)(OH)	C(CH3)3(COO)	O(CCO)(H)	C(CC3)(OFe)(OH)	C(CH3)3(COO)	O(CCO)(H)	116.1050	0.000	1	116.1050	0.000	1	114.8008	0.404	10	114.8008	0.404	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	3:1:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OMg)(OH)	C(CH3)3(COO)	O(CCO)(H)	C(CC3)(OMg)(OH)	C(CH3)3(COO)	O(CCO)(H)	114.5350	0.538	4	114.5350	0.289	4	114.8008	0.404	10	114.8008	0.404	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	3:1:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(OMn)(OH)	C(CH3)3(COO)	O(CCO)(H)	C(CC3)(OMn)(OH)	C(CH3)3(COO)	O(CCO)(H)	114.6940	0.485	4	114.6940	0.235	4	114.8008	0.404	10	114.8008	0.404	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	3:1:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(ONi)(OH)	C(CH3)3(COO)	O(CCO)(H)	C(CC3)(ONi)(OH)	C(CH3)3(COO)	O(CCO)(H)	114.9870	0.000	1	114.9870	0.000	1	114.8008	0.404	10	114.8008	0.404	10	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	4:3:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OC)2	C(CCHH)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OC)2	C(CCHH)(CH3)2(COO)	O(CH3)(CCO)	122.1855	8.750	2	122.1855	76.570	2	118.2088	33.574	5	118.2088	33.574	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	4:3:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OCo)(OC)	C(CH3)3(COO)	O(CCoCH)(CCO)	C(CC3)(OCo)(OC)	C(CH3)3(COO)	O(CCoCH)(CCO)	114.4170	0.000	1	114.4170	0.000	1	118.2088	33.574	5	118.2088	33.574	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	4:3:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OPd)(OC)	C(CPdHH)(CH3)2(COO)	O(CH3)(CCO)	C(CC3)(OPd)(OC)	C(CPdHH)(CH3)2(COO)	O(CH3)(CCO)	117.3650	0.000	1	117.3650	0.000	1	118.2088	33.574	5	118.2088	33.574	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:2:	4:4:4:3:	4:3:	C-4:O-2:O-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(OZr)(OC)	C(CCHH)(CH3)2(COO)	O(CCCH)(CCO)	C(CC3)(OZr)(OC)	C(CCHH)(CH3)2(COO)	O(CCCH)(CCO)	114.8910	0.000	1	114.8910	0.000	1	118.2088	33.574	5	118.2088	33.574	5	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:2:3:	3:4:3:2:	3:3:	C-4:O-2:C-3:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C-3:	C(CC[6a]CC)(OC[6a])(CCI)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	O(C[6a]C[6a]2)(CCC)	C(CC[6a]CC)(OC[6a])(CCI)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	O(C[6a]C[6a]2)(CCC)	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:O-2:	C-3:F-1:F-1:F-1:	C-3:H-1:	C(CF3)(CCH)(OH)	C(CCO)(F)3	O(CCC)(H)	C(CF3)(CCH)(OH)	C(CCO)(F)3	O(CCC)(H)	114.8650	0.802	4	114.8650	0.643	4	114.8650	0.643	4	115.3835	6.206	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(CCC)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CH3)(CCC)(OH)	C(CCO)(H)3	O(CCC)(H)	113.9543	1.026	17	113.9543	1.052	17	114.8645	3.738	40	115.3835	6.206	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(CCH)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CH3)(CCH)(OH)	C(CCO)(H)3	O(CCC)(H)	116.1237	2.308	14	116.1237	5.328	14	114.8645	3.738	40	115.3835	6.206	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(CCO)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CH3)(CCO)(OH)	C(CCO)(H)3	O(CCC)(H)	110.4350	0.000	1	110.4350	0.000	1	114.8645	3.738	40	115.3835	6.206	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(CCS)(OH)	C(CCO)(H)3	O(CCC)(H)	C(CH3)(CCS)(OH)	C(CCO)(H)3	O(CCC)(H)	115.1485	0.668	8	115.1485	0.447	8	114.8645	3.738	40	115.3835	6.206	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:N-3:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(NCC)(OH)	C(CNO)(H)3	O(CCN)(H)	C(CH3)(NCC)(OH)	C(CNO)(H)3	O(CCN)(H)	120.9785	1.290	2	120.9785	1.665	2	121.0930	0.577	4	115.3835	6.206	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:1:	C-4:N-3:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(NCH)(OH)	C(CNO)(H)3	O(CCN)(H)	C(CH3)(NCH)(OH)	C(CNO)(H)3	O(CCN)(H)	121.2075	0.111	2	121.2075	0.012	2	121.0930	0.577	4	115.3835	6.206	48	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:2:	C-4:N-3:O-2:	C-3:Cl-1:H-1:H-1:	C-3:N-2:	C(CClHH)(NPtH)(ON)	C(CNO)(Cl)(H)2	O(CCN)(NC)	C(CClHH)(NPtH)(ON)	C(CNO)(Cl)(H)2	O(CCN)(NC)	110.8210	0.000	1	110.8210	0.000	1	110.8210	0.000	1	110.8210	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	B-3:C-3:	C(CH3)(CHH)(OB)	C(CCO)(H)3	O(BN[6]N)(CCC)	C(CH3)(CHH)(OB)	C(CCO)(H)3	O(BN[6]N)(CCC)	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	110.0613	6.996	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CCC)(OC)	C(CCO)(H)3	O(CC[6a]C[5])(CCC)	C(CH3)(CCC)(OC)	C(CCO)(H)3	O(CC[6a]C[5])(CCC)	108.0855	0.029	2	108.0855	0.001	2	109.9490	10.418	3	110.0613	6.996	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CHN)(OC)	C(CCO)(H)3	O(CC[6a]C)(CCC)	C(CH3)(CHN)(OC)	C(CCO)(H)3	O(CC[6a]C)(CCC)	113.6760	0.000	1	113.6760	0.000	1	109.9490	10.418	3	110.0613	6.996	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:Br-1:H-1:H-1:	S-4:C-3:	C(CBrHH)(CHI)(OS)	C(CCO)(Br)(H)2	O(SCOO)(CCC)	C(CBrHH)(CHI)(OS)	C(CCO)(Br)(H)2	O(SCOO)(CCC)	112.6740	0.000	1	112.6740	0.000	1	112.6740	0.000	1	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	B-4:C-3:	C(CH3)(CCH)(OB)	C(CCO)(H)3	O(BF3)(CCC)	C(CH3)(CCH)(OB)	C(CCO)(H)3	O(BF3)(CCC)	114.8140	0.000	1	114.8140	0.000	1	114.8140	0.000	1	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCH)(OC)	C(CCO)(H)3	O(CCHH)(CCC)	C(CH3)(CCH)(OC)	C(CCO)(H)3	O(CCHH)(CCC)	112.5637	6.319	3	112.5637	39.926	3	114.4953	24.402	11	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCH)(OC)	C(CCO)(H)3	O(CH3)(CCC)	C(CH3)(CCH)(OC)	C(CCO)(H)3	O(CH3)(CCC)	113.0086	4.483	5	113.0086	20.096	5	114.4953	24.402	11	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCI)(OC)	C(CCO)(H)3	O(CH3)(CCC)	C(CH3)(CCI)(OC)	C(CCO)(H)3	O(CH3)(CCC)	117.6620	0.000	1	117.6620	0.000	1	114.4953	24.402	11	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCO)(OC)	C(CCO)(H)3	O(CCHH)(CCC)	C(CH3)(CCO)(OC)	C(CCO)(H)3	O(CCHH)(CCC)	118.8570	0.000	1	118.8570	0.000	1	114.4953	24.402	11	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CHP)(OC)	C(CCO)(H)3	O(CC[6a]2H)(CCC)	C(CH3)(CHP)(OC)	C(CCO)(H)3	O(CC[6a]2H)(CCC)	120.1950	0.000	1	120.1950	0.000	1	114.4953	24.402	11	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	Ga-4:C-3:	C(CH3)(CCH)(OGa)	C(CCO)(H)3	O(GaClCC)(CCC)	C(CH3)(CCH)(OGa)	C(CCO)(H)3	O(GaClCC)(CCC)	117.6180	0.000	1	117.6180	0.000	1	117.6180	0.000	1	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(CH3)(CCH)(OS)	C(CCO)(H)3	O(SCOO)(CCC)	C(CH3)(CCH)(OS)	C(CCO)(H)3	O(SCOO)(CCC)	113.1750	0.000	1	113.1750	0.000	1	113.1750	0.000	1	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:N-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NCC)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	C(CH3)(NCC)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	121.5075	0.414	2	121.5075	0.171	2	119.2070	15.962	3	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	4:3:	C-4:N-3:O-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NHH)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	C(CH3)(NHH)(OC)	C(CNO)(H)3	O(CCHH)(CCN)	114.6060	0.000	1	114.6060	0.000	1	119.2070	15.962	3	115.2972	20.346	18	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:1:1:1:	6:3:	C-4:C-3:O-2:	C-3:H-1:H-1:H-1:	Si-6:C-3:	C(CH3)(CCH)(OSi)	C(CCO)(H)3	O(SiN4O)(CCC)	C(CH3)(CCH)(OSi)	C(CCO)(H)3	O(SiN4O)(CCC)	120.6430	0.000	1	120.6430	0.000	1	120.6430	0.000	1	120.6430	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:2:1:1:	3:3:	C-4:C-3:O-2:	C-3:N-2:H-1:H-1:	C-3:C-3:	C(CHHN)(CHH)(OC)	C(CCO)(NC)(H)2	O(CC[6a]C)(CCC)	C(CHHN)(CHH)(OC)	C(CCO)(NC)(H)2	O(CC[6a]C)(CCC)	116.0330	0.000	1	116.0330	0.000	1	116.0330	0.000	1	116.0330	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:2:1:1:	4:3:	C-4:C-3:O-2:	C-3:N-2:H-1:H-1:	C-4:C-3:	C(CHHN)(CCH)(OC)	C(CCO)(NC)(H)2	O(CCCH)(CCC)	C(CHHN)(CCH)(OC)	C(CCO)(NC)(H)2	O(CCCH)(CCC)	107.7380	0.000	1	107.7380	0.000	1	107.7380	0.000	1	107.9355	0.078	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:2:1:1:	4:3:	C-4:C-3:O-2:	C-3:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(CCH)(OC)	C(CCO)(OH)(H)2	O(CCHH)(CCC)	C(CHHO)(CCH)(OC)	C(CCO)(OH)(H)2	O(CCHH)(CCC)	108.1330	0.000	1	108.1330	0.000	1	108.1330	0.000	1	107.9355	0.078	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	3:1:	C-4:C-3:O-2:	C-3:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(CCC)(OH)	C(CCO)(COO)(H)2	O(CCC)(H)	C(CCHH)(CCC)(OH)	C(CCO)(COO)(H)2	O(CCC)(H)	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	3:2:	C-4:N-3:O-2:	C-3:C-3:H-1:H-1:	C-3:N-2:	C(CCHH)(NPtH)(ON)	C(CNO)(COO)(H)2	O(CCN)(NC)	C(CCHH)(NPtH)(ON)	C(CNO)(COO)(H)2	O(CCN)(NC)	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-3:C-3:	C(CHHN)(CHH)(OC)	C(CCO)(NCS)(H)2	O(CCC)(CCO)	C(CHHN)(CHH)(OC)	C(CCO)(NCS)(H)2	O(CCC)(CCO)	118.8520	0.000	1	118.8520	0.000	1	118.8520	0.000	1	112.9443	45.805	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CC[6a]HH)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)(CCO)	C(CC[6a]HH)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCC)(CCO)	114.4210	0.000	1	114.4210	0.000	1	114.4210	0.000	1	112.9443	45.805	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:O-2:	N[5a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CN[5a]HH)(CC[6a]O)(OC)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	O(CC[6a]O)(CCC)	C(CN[5a]HH)(CC[6a]O)(OC)	C(N[5a]C[5a,6a]N[5a])(CCO)(H)2	O(CC[6a]O)(CCC)	105.5600	0.000	1	105.5600	0.000	1	105.5600	0.000	1	112.9443	45.805	3	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:O-2:	C-3:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(CCH)(OC)	C(CCO)2(F)2	O(CCHH)(CCC)	C(CCFF)(CCH)(OC)	C(CCO)2(F)2	O(CCHH)(CCC)	106.5155	0.031	4	106.5155	0.001	4	106.5155	0.001	4	109.5817	34.676	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:O-2:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(CCH)(OC)	C(CCO)(NCH)(H)2	O(CCCH)(CCC)	C(CHHN)(CCH)(OC)	C(CCO)(NCH)(H)2	O(CCCH)(CCC)	106.5990	0.000	1	106.5990	0.000	1	106.5990	0.000	1	109.5817	34.676	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCCH)(CCC)	C(CC[6a]HH)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCCH)(CCC)	112.4460	0.000	1	112.4460	0.000	1	117.2055	45.306	2	109.5817	34.676	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:1:1:	4:3:	C-4:C-3:O-2:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(CCN)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCHH)(CCC)	C(CC[6a]HH)(CCN)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	O(CCHH)(CCC)	121.9650	0.000	1	121.9650	0.000	1	117.2055	45.306	2	109.5817	34.676	7	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:2:1:	3:3:	C-4:C-3:O-2:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:	C(CC[6a]HO)(CFF)(OC)	C(C[6a]C[6a]2)(CCO)(OH)(H)	O(CCC)(CNO)	C(CC[6a]HO)(CFF)(OC)	C(C[6a]C[6a]2)(CCO)(OH)(H)	O(CCC)(CNO)	117.2150	0.000	1	117.2150	0.000	1	117.2150	0.000	1	117.2150	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:2:1:	4:3:	C-4:C-3:O-2:	C-3:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(CHH)(OC)	C(CCO)(CNO)(OC)(H)	O(CCHH)(CCC)	C(CCHO)(CHH)(OC)	C(CCO)(CNO)(OC)(H)	O(CCHH)(CCC)	110.2694	0.410	18	110.2694	0.168	18	110.2694	0.168	18	110.2340	0.215	23	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:2:1:	4:3:	C-4:C-3:O-2:	C-3:C-3:O-2:H-1:	Si-4:C-3:	C(CCHO)(CCH)(OSi)	C(CCO)2(OC)(H)	O(SiC3)(CCC)	C(CCHO)(CCH)(OSi)	C(CCO)2(OC)(H)	O(SiC3)(CCC)	111.0990	0.000	1	111.0990	0.000	1	111.0990	0.000	1	110.2340	0.215	23	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:2:1:	4:3:	C-4:C-3:O-2:	C[6a]-3:C-3:O-2:H-1:	C-4:C-3:	C(CC[6a]HO)(CHH)(OC)	C(C[6a]N[6a]2)(CCO)(OC)(H)	O(CC[6a]HH)(CCC)	C(CC[6a]HO)(CHH)(OC)	C(C[6a]N[6a]2)(CCO)(OC)(H)	O(CC[6a]HH)(CCC)	109.8582	0.424	4	109.8582	0.180	4	109.8582	0.180	4	110.2340	0.215	23	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	3:3:3:1:	4:3:	C-4:C-3:O-2:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:	C(CC[6a]HN)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	O(CCHH)(CCC)	C(CC[6a]HN)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	O(CCHH)(CCC)	108.6270	0.066	2	108.6270	0.004	2	108.6270	0.004	2	108.6270	0.004	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	2:3:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	N-2:C-3:	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(NC[5,6])(CCN)	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(NC[5,6])(CCN)	114.9910	0.000	1	114.9910	0.000	1	114.9910	0.000	1	114.9910	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:H-1:	C(CCFF)(CCC)(OH)	C(CCFF)(CCO)(F)2	O(CCC)(H)	C(CCFF)(CCC)(OH)	C(CCFF)(CCO)(F)2	O(CCC)(H)	113.8045	2.392	2	113.8045	5.722	2	112.1575	5.994	4	113.5517	17.756	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:H-1:	C(CCFF)(CCH)(OH)	C(CCFF)(CCO)(F)2	O(CCC)(H)	C(CCFF)(CCH)(OH)	C(CCFF)(CCO)(F)2	O(CCC)(H)	111.3500	0.000	1	111.3500	0.000	1	112.1575	5.994	4	113.5517	17.756	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:H-1:	C(CCFF)(CCH)(OH)	C(CF3)(CCO)(F)2	O(CCC)(H)	C(CCFF)(CCH)(OH)	C(CF3)(CCO)(F)2	O(CCC)(H)	109.6710	0.000	1	109.6710	0.000	1	112.1575	5.994	4	113.5517	17.756	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:O-2:	C[5]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[5]HH)(CCO)(OH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	O(CCC)(H)	C(CC[5]HH)(CCO)(OH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	O(CCC)(H)	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	113.5517	17.756	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:1:	C-4:C[5]-3:O-2:	C[3x6]-4:C-3:H-1:H-1:	C-3:H-1:	C(CC[3x6]HH)(C[5]C[5]2)(OH)	C(C[3x6]C[6,6]3)(CC[5]O)(H)2	O(CC[5]C)(H)	C(CC[3x6]HH)(C[5]C[5]2)(OH)	C(C[3x6]C[6,6]3)(CC[5]O)(H)2	O(CC[5]C)(H)	114.2260	0.000	1	114.2260	0.000	1	114.2260	0.000	1	113.5517	17.756	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:1:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(NCC)(OH)	C(CH3)(CNO)(H)2	O(CCN)(H)	C(CCHH)(NCC)(OH)	C(CH3)(CNO)(H)2	O(CCN)(H)	120.6140	0.000	1	120.6140	0.000	1	115.9490	46.676	3	113.5517	17.756	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:1:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(NPtH)(OH)	C(CH3)(CNO)(H)2	O(CCN)(H)	C(CCHH)(NPtH)(OH)	C(CH3)(CNO)(H)2	O(CCN)(H)	113.6165	7.792	2	113.6165	60.709	2	115.9490	46.676	3	113.5517	17.756	9	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:2:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NC)	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NC)	111.1526	1.087	8	111.1526	1.182	8	111.1526	1.182	8	111.1526	1.182	8	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	O(CCC)(CNO)	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	O(CCC)(CNO)	112.3220	0.000	1	112.3220	0.000	1	112.3220	0.000	1	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CCC)(OC)	C(CC[6a]HH)(CCO)(H)2	O(CCC)2	C(CCHH)(CCC)(OC)	C(CC[6a]HH)(CCO)(H)2	O(CCC)2	110.8620	0.000	1	110.8620	0.000	1	111.8243	1.700	4	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	O(CCC)(CCO)	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	O(CCC)(CCO)	112.2440	0.000	1	112.2440	0.000	1	111.8243	1.700	4	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	O(CC[6a]O)(CCC)	C(CCHH)(CCH)(OC)	C(CCHH)(CCO)(H)2	O(CC[6a]O)(CCC)	113.4830	0.000	1	113.4830	0.000	1	111.8243	1.700	4	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CCH)(OC)	C(CC[6a]HH)(CCO)(H)2	O(CCC)2	C(CCHH)(CCH)(OC)	C(CC[6a]HH)(CCO)(H)2	O(CCC)2	110.7080	0.000	1	110.7080	0.000	1	111.8243	1.700	4	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NCC)	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NCC)	111.1193	1.204	7	111.1193	1.451	7	110.8778	1.325	9	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NCH)	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(CCN)(NCH)	110.0325	0.243	2	110.0325	0.059	2	110.8778	1.325	9	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(NPtC)(CCN)	C(CCHH)(NPtH)(ON)	C(CH3)(CNO)(H)2	O(NPtC)(CCN)	112.3870	0.000	1	112.3870	0.000	1	112.3870	0.000	1	111.3271	1.473	15	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	C-4:C-3:	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	O(CCHH)(CCC)	C(CCFF)(CCH)(OC)	C(CCFF)(CCO)(F)2	O(CCHH)(CCC)	108.5940	0.000	1	108.5940	0.000	1	108.5940	0.000	1	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:O-2:	C-4:C-3:F-1:F-1:	S-4:C-3:	C(CCFF)(CHH)(OS)	C(CC[6a]HN)(CCO)(F)2	O(SC[6a]OO)(CCC)	C(CCFF)(CHH)(OS)	C(CC[6a]HN)(CCO)(F)2	O(SC[6a]OO)(CCC)	110.5300	0.000	1	110.5300	0.000	1	110.5300	0.000	1	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(CCH)(OC)	C(CC[6a]HO)(CCO)(H)2	O(CH3)(CCC)	C(CCHH)(CCH)(OC)	C(CC[6a]HO)(CCO)(H)2	O(CH3)(CCC)	110.2370	0.000	1	110.2370	0.000	1	110.2370	0.000	1	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	S-4:C-3:	C(CCHH)(CHI)(OS)	C(CCHH)(CCO)(H)2	O(SCOO)(CCC)	C(CCHH)(CHI)(OS)	C(CCHH)(CCO)(H)2	O(SCOO)(CCC)	111.4490	0.836	2	111.4490	0.699	2	111.4490	0.699	2	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:O-2:	C-4:C-3:H-1:H-1:	Si-4:C-3:	C(CCHH)(CCC)(OSi)	C(CCHH)(CCO)(H)2	O(SiC3)(CCC)	C(CCHH)(CCC)(OSi)	C(CCHH)(CCO)(H)2	O(SiC3)(CCC)	115.2440	0.000	1	115.2440	0.000	1	115.2440	0.000	1	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:O-2:	C[5]-4:C-3:H-1:H-1:	Si-4:C-3:	C(CC[5]HH)(CCH)(OSi)	C(C[5]C[5]2H)(CCO)(H)2	O(SiC3)(CCC)	C(CC[5]HH)(CCH)(OSi)	C(C[5]C[5]2H)(CCO)(H)2	O(SiC3)(CCC)	111.0980	0.000	1	111.0980	0.000	1	111.0980	0.000	1	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:O-2:	P-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHP)(CHH)(OC)	C(PC[6a]3)(CCO)(H)2	O(CH3)(CCC)	C(CHHP)(CHH)(OC)	C(PC[6a]3)(CCO)(H)2	O(CH3)(CCC)	108.6880	0.000	1	108.6880	0.000	1	108.6880	0.000	1	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NPtH)(OC)	C(CH3)(CNO)(H)2	O(CCCH)(CCN)	C(CCHH)(NPtH)(OC)	C(CH3)(CNO)(H)2	O(CCCH)(CCN)	111.7170	0.000	1	111.7170	0.000	1	111.9938	0.192	4	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NPtH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	C(CCHH)(NPtH)(OC)	C(CH3)(CNO)(H)2	O(CCHH)(CCN)	111.8450	0.355	2	111.8450	0.126	2	111.9938	0.192	4	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:O-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NPtH)(OC)	C(CH3)(CNO)(H)2	O(CH3)(CCN)	C(CCHH)(NPtH)(OC)	C(CH3)(CNO)(H)2	O(CH3)(CCN)	112.5680	0.000	1	112.5680	0.000	1	111.9938	0.192	4	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:O-2:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NNiH)(OC)	C(NNiCC)(CNO)(H)2	O(CH3)(CCN)	C(CHHN)(NNiH)(OC)	C(NNiCC)(CNO)(H)2	O(CH3)(CCN)	110.3900	0.305	2	110.3900	0.093	2	110.3900	0.093	2	111.1460	2.779	14	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:4:3:1:	4:3:	C-4:C-3:O-2:	C[5]-4:C-4:C-3:H-1:	Si-4:C-3:	C(CC[5]CH)(CCH)(OSi)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	O(SiC3)(CCC)	C(CC[5]CH)(CCH)(OSi)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	O(SiC3)(CCC)	114.8790	0.000	1	114.8790	0.000	1	114.8790	0.000	1	114.8790	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:4:3:3:	4:3:	C-4:C-3:O-2:	C-4:C-4:C-3:C-3:	Si-4:C-3:	C(CC3)(CHH)(OSi)	C(CC[6a]HH)2(CCO)2	O(SiC3)(CCC)	C(CC3)(CHH)(OSi)	C(CC[6a]HH)2(CCO)2	O(SiC3)(CCC)	108.7890	0.000	1	108.7890	0.000	1	109.4685	0.923	2	109.4685	0.923	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:4:3:3:	4:3:	C-4:C-3:O-2:	C-4:C-4:C-3:C-3:	Si-4:C-3:	C(CC3)(CHH)(OSi)	C(CH3)2(CCO)2	O(SiC3)(CCC)	C(CC3)(CHH)(OSi)	C(CH3)2(CCO)2	O(SiC3)(CCC)	110.1480	0.000	1	110.1480	0.000	1	109.4685	0.923	2	109.4685	0.923	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:4:4:3:	3:1:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)(CCH)(OH)	C(CH3)3(CCO)	O(CCC)(H)	C(CC3)(CCH)(OH)	C(CH3)3(CCO)	O(CCC)(H)	113.9020	0.000	1	113.9020	0.000	1	113.9020	0.000	1	113.9020	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:3:2:	4:4:4:3:	3:3:	C-4:C-3:O-2:	C-4:C-4:C-4:C-3:	B-3:C-3:	C(CC3)(CHH)(OB)	C(CH3)3(CCO)	O(BNN)(CCC)	C(CC3)(CHH)(OB)	C(CH3)3(CCO)	O(BNN)(CCC)	112.1270	0.000	1	112.1270	0.000	1	112.1270	0.000	1	112.1270	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:4:2:	2:3:1:1:	3:1:	C-4:C-4:O-2:	O-2:C-3:H-1:H-1:	C-3:H-1:	C(CHHO)2(OH)	C(OC[6a])(CCO)(H)2	O(CCC)(H)	C(CHHO)2(OH)	C(OC[6a])(CCO)(H)2	O(CCC)(H)	107.7100	1.423	2	107.7100	2.024	2	107.7100	2.024	2	107.7100	2.024	2	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:4:2:	3:1:1:1:	3:1:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)2(OH)	C(CCO)(H)3	O(CCC)(H)	C(CH3)2(OH)	C(CCO)(H)3	O(CCC)(H)	110.6870	1.063	4	110.6870	1.130	4	110.6870	1.130	4	110.6870	1.130	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:O-2:	C-3:H-1:H-1:H-1:	Ga-4:C-3:	C(CH3)2(OGa)	C(CCO)(H)3	O(GaCII)(CCC)	C(CH3)2(OGa)	C(CCO)(H)3	O(GaCII)(CCC)	120.3290	0.446	4	120.3290	0.199	4	120.3290	0.199	4	120.3290	0.199	4	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:4:2:	3:3:1:1:	4:3:	C-4:C-4:O-2:	C-3:C-3:H-1:H-1:	Ge-4:C-3:	C(CRhHH)(CCHH)(OGe)	C(CCN)(CCO)(H)2	O(GeClRhN)(CCC)	C(CRhHH)(CCHH)(OGe)	C(CCN)(CCO)(H)2	O(GeClRhN)(CCC)	119.2690	0.000	1	119.2690	0.000	1	119.2690	0.000	1	119.2690	0.000	1	111.7870	4.534	12172	111.7870	4.534	12172
930	490	893	0:SP2_SP2_SP3	C	C	O	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)2(OH)	C(CC[5]HH)(CCO)(H)2	O(CCC)(H)	C(CCHH)2(OH)	C(CC[5]HH)(CCO)(H)2	O(CCC)(H)	115.1710	5.308	2	115.1710	28.170	2	115.1710	28.170	2	115.1710	28.170	2	111.7870	4.534	12172	111.7870	4.534	12172