930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[6]-3:C-3:Si-4:	N[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6]N[6])(CC[6a]N)(SiC3)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC)	Si(CC[6]C)(CH3)3	C(C[6]C[6]N[6])(CC[6a]N)(SiC3)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC){1|C<3>,2|H<1>}	Si(CC[6]C)(CH3)3	116.0825	0.378	2	116.0825	0.143	2	116.0825	0.143	2	116.0825	0.143	2	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:3:4:	4:3:3:	3:4:4:4:	C[6]-3:N[5]-3:Si-4:	C[6]-4:C[6]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6]2)(N[5]C[5]2)(SiC3)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CN[5]Si)	Si(CC[6]N[5])(CH3)3	C(C[6]C[6]2)(N[5]C[5]2)(SiC3)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CN[5]Si){1|C<4>,4|H<1>}	Si(CC[6]N[5])(CH3)3	126.4340	0.932	2	126.4340	0.869	2	126.4340	0.869	2	126.4340	0.869	2	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:3:4:	4:4:3:	3:4:4:4:	C[6]-3:C[6a]-3:Si-4:	B[6]-4:C[6]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[6]B[6]C[6])(C[6a]C[6a]2)(SiC3)	C[6](B[6]C[6a]2O[6])(C[6]C[6]HH)(CC[6a]Si)	Si(CC[6a]C[6])(CH3)3	C(C[6]B[6]C[6])(C[6a]C[6a]2)(SiC3)	C[6](B[6]C[6a]2O[6])(C[6]C[6]HH)(CC[6a]Si){1|P<4>,2|H<1>,4|C<3>}	Si(CC[6a]C[6])(CH3)3	129.9490	0.000	1	129.9490	0.000	1	129.9490	0.000	1	129.9490	0.000	1	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:1:	3:2:3:	3:3:3:4:	C[6]-3:Si-4:H-1:	C[6]-3:O[6]-2:C-3:	C[6a]-3:C[6a]-3:C-3:C-4:	C(C[6]C[6]O[6])(SiC[6a]2C)(H)	C[6](C[6]C[6a]C[6])(O[6]C[6,6a])(CSiH)	Si(C[6a]C[6a]2)2(CC[6]H)(CC3)	C(C[6]C[6]O[6])(SiC[6a]2C)(H)	C[6](C[6]C[6a]C[6])(O[6]C[6,6a])(CSiH){5|C<3>}	Si(C[6a]C[6a]2)2(CC[6]H)(CC3)	121.2840	0.000	1	121.2840	0.000	1	121.2840	0.000	1	121.2840	0.000	1	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:1:	3:2:3:	3:4:4:4:	C[6]-3:Si-4:I-1:	C[6,6a]-3:O[6]-2:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6,6a]O[6])(SiC3)(I)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CSiI)	Si(CC[6]I)(CH3)3	C(C[6]C[6,6a]O[6])(SiC3)(I)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CSiI){1|H<1>,1|N<2>,3|C<3>}	Si(CC[6]I)(CH3)3	135.3730	0.000	1	135.3730	0.000	1	135.3730	0.000	1	135.3730	0.000	1	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:1:	3:3:3:	3:4:4:4:	C[6]-3:Si-4:H-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6]N[6])(SiC3)(H)	C[6](C[6]C[6]C)(N[6]C[6]S)(CSiH)	Si(CC[6]H)(CH3)3	C(C[6]C[6]N[6])(SiC3)(H)	C[6](C[6]C[6]C)(N[6]C[6]S)(CSiH){1|C<3>,1|C<4>,2|H<1>}	Si(CC[6]H)(CH3)3	129.6885	0.548	2	130.7820	1.721	4	130.7820	1.721	4	130.7820	1.721	4	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:1:	3:3:3:	3:4:4:4:	C[6]-3:Si-4:H-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6]N[6])(SiC3)(H)	C[6](C[6]C[6]C)(N[6]C[6]S)(CSiH)	Si(CC[6]H)(CH3)3	C(C[6]C[6]N[6])(SiC3)(H)	C[6](C[6]C[6]C)(N[6]C[6]S)(CSiH){1|C<4>,3|H<1>}	Si(CC[6]H)(CH3)3	131.8755	0.282	2	130.7820	1.721	4	130.7820	1.721	4	130.7820	1.721	4	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:1:	3:4:3:	3:4:4:4:	C[6]-3:Si-4:H-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6,6a]C[6])(SiC3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CSiH)	Si(CC[6]H)(CH3)3	C(C[6]C[6,6a]C[6])(SiC3)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]O)(CSiH){1|N<3>,3|H<1>,4|C<3>}	Si(CC[6]H)(CH3)3	135.2690	0.000	1	135.2690	0.000	1	135.2690	0.000	1	135.2690	0.000	1	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:1:	4:4:3:	3:4:4:4:	C[6]-3:Si-4:H-1:	C[6]-4:C[6]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6]2)(SiC3)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CSiH)	Si(CC[6]H)(CH3)3	C(C[6]C[6]2)(SiC3)(H)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CSiH){2|C<4>,2|H<1>}	Si(CC[6]H)(CH3)3	132.5000	0.000	1	132.5000	0.000	1	132.5000	0.000	1	132.5415	0.003	2	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:1:	4:4:3:	3:4:4:4:	C[6]-3:Si-4:H-1:	C[6]-4:C[6]-4:C-3:	C-3:Si-4:Si-4:Si-4:	C(C[6]C[6]2)(SiSi3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiH)	Si(CC[6]H)(SiC3)3	C(C[6]C[6]2)(SiSi3)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiH){1|C<4>,2|C<3>,2|H<1>}	Si(CC[6]H)(SiC3)3	132.5830	0.000	1	132.5830	0.000	1	132.5830	0.000	1	132.5415	0.003	2	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:2:	2:2:3:	3:4:4:4:	C[6]-3:Si-4:C-2:	S[6]-2:Se[6]-2:C-3:	C-3:C-4:C-4:C-4:	C(C[6]Se[6]S[6])(SiC3)(CN)	C[6](S[6]C[6,6a])(Se[6]C[6])(CSiC)	Si(CC[6]C)(CC3)(CH3)2	C(C[6]Se[6]S[6])(SiC3)(CN)	C[6](S[6]C[6,6a])(Se[6]C[6])(CSiC){2|C<3>,2|H<1>}	Si(CC[6]C)(CC3)(CH3)2	130.3730	0.000	1	130.3730	0.000	1	130.3730	0.000	1	130.3730	0.000	1	128.5872	35.920	16	128.5872	35.920	16
930	762	880	0:SP2_SP2_SP3	C	C[6]	Si	3:4:2:	4:4:3:	3:4:4:4:	C[6]-3:Si-4:C-2:	C[6]-4:C[6]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6]2)(SiC3)(CN)	C[6](C[6]C[6]HH)2(CSiC)	Si(CC[6]C)(CCCH)3	C(C[6]C[6]2)(SiC3)(CN)	C[6](C[6]C[6]HH)2(CSiC){1|O<2>,4|H<1>}	Si(CC[6]C)(CCCH)3	131.9030	0.000	1	131.9030	0.000	1	131.9030	0.000	1	131.9030	0.000	1	128.5872	35.920	16	128.5872	35.920	16
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	3:3:3:	3:1:	C[6,6]-3:O-2:O-1:	C[3x6]-3:C[6,6]-3:C-3:	C-3:C-1:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(C)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO){1|C<1>,2|C<2>,2|C<3>}	O(CC[6,6]O)(C)	110.0140	0.000	1	111.6585	5.409	2	111.6585	5.409	2	111.6585	5.409	2	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	3:3:3:	3:1:	C[6,6]-3:O-2:O-1:	C[3x6]-3:C[6,6]-3:C-3:	C-3:C-1:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(C)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2)(C[6,6]C[3x6]C)(COO){1|Cl<1>,2|C<2>,2|C<3>}	O(CC[6,6]O)(C)	113.3030	0.000	1	111.6585	5.409	2	111.6585	5.409	2	111.6585	5.409	2	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	3:3:3:	3:4:	C[6,6]-3:O-2:O-1:	P[3x6]-3:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[5,6,6]2)(C[6,6]P[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[5,6,6]2)(C[6,6]P[3x6]C)(COO){1|N<3>,1|S<2>,2|C<3>}	O(CC[6,6]O)(CH3)	112.4015	0.118	2	112.4015	0.014	2	112.4015	0.014	2	112.4015	0.014	2	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:1:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-1:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2C)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(C)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2C)(C[6,6]C[3x6]C)(COO){2|C<2>,2|C<3>}	O(CC[6,6]O)(C)	112.1710	0.000	1	112.1710	0.000	1	111.7260	0.396	2	112.4293	1.682	3	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:1:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-1:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2Cl)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(C)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]2Cl)(C[6,6]C[3x6]C)(COO){2|C<2>,2|C<3>}	O(CC[6,6]O)(C)	111.2810	0.000	1	111.2810	0.000	1	111.7260	0.396	2	112.4293	1.682	3	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:1:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:H-1:	C(C[6,6]C[3x6]C[6,6])(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6])(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|C<4>,4|C<3>}	O(CC[6,6]O)(H)	113.8360	0.000	1	113.8360	0.000	1	113.8360	0.000	1	112.4293	1.682	3	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:3:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]S)(COO)	O(CC[6,6]O)(CHH)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]S)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CHH)	114.2780	0.000	1	114.2780	0.000	1	114.2780	0.000	1	114.2780	0.000	1	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[4x6]O)(CHO)	O(CC[6,6]H)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[4x6]O)(CHO){5|C<4>}	O(CC[6,6]H)(CH3)	122.2500	0.000	1	122.2500	0.000	1	122.2500	0.000	1	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	B[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]B[3x6]C[6,6])(OC)(O)	C[6,6](B[3x6]C[6,6]2N[6])(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]B[3x6]C[6,6])(OC)(O)	C[6,6](B[3x6]C[6,6]2N[6])(C[6,6]C[3x6]C)(COO){3|H<1>,4|C<3>}	O(CC[6,6]O)(CH3)	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[5,6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[5,6,6]C[3x6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[3x6]H)(C[5,6,6]C[5,3x6]C[5])(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6,6]C[3x6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[3x6]H)(C[5,6,6]C[5,3x6]C[5])(COO){1|C<2>,1|C<4>,1|O<1>,1|O<2>,3|C<3>}	O(CC[6,6]O)(CH3)	113.7700	0.000	1	113.7700	0.000	1	113.7700	0.000	1	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]H)(COO){3|C<4>,4|H<1>}	O(CC[6,6]O)(CH3)	112.1320	0.000	1	112.1320	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]H)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	112.3510	0.000	1	112.3510	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6,6]O)(CH3)	112.0312	0.081	4	112.0312	0.007	4	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5a,6,6]C[6,6]H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[5a,6,6]C[6,6]H)(C[6,6]C[3x6]C)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)(CH3)	113.4960	0.679	3	113.4960	0.461	3	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CH3)	112.1535	0.165	2	112.1535	0.027	2	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C[5])(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2C[5])(C[6,6]C[3x6]C)(COO){1|Fe<10>,1|H<1>,2|C<4>,4|C<3>}	O(CC[6,6]O)(CH3)	109.9773	0.878	3	109.9773	0.770	3	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CCCH)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CCCH)	113.0060	0.000	1	113.0060	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|C<4>,4|C<3>}	O(CC[6,6]O)(CH3)	112.1910	0.782	2	112.4883	0.405	6	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CH3)	112.5855	0.026	2	112.4883	0.405	6	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){1|Pd<4>,4|C<3>}	O(CC[6,6]O)(CH3)	111.9350	0.000	1	112.4883	0.405	6	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(COO){5|C<3>}	O(CC[6,6]O)(CH3)	113.4420	0.000	1	112.4883	0.405	6	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2Pd)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2Pd)(C[6,6]C[3x6]C)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CH3)	109.0220	0.000	1	109.0220	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]C)(COO){2|H<1>,3|C<3>}	O(CC[6,6]O)(CH3)	112.3406	0.518	5	112.3406	0.268	5	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]H)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]H)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)(CCHH)	111.7500	0.000	1	111.7500	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]B[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]B[3x6]C)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6,6]O)(CH3)	113.4590	0.000	1	113.4590	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO){1|C<3>,1|O<1>,1|P<4>,2|H<1>}	O(CC[6,6]O)(CH3)	110.9180	0.000	1	110.9180	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]H)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]H)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)(CCHH)	112.1010	0.000	1	112.1010	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]P[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]P[3x6]C)(COO){1|Pd<4>,1|C<4>,3|C<3>}	O(CC[6,6]O)(CH3)	109.6910	0.000	1	109.6910	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	111.3420	1.121	4	111.3420	1.256	4	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]P[6,6]H)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	C[6,6](C[3x6]C[6,6]P[6,6]H)(C[6,6]C[3x6]C)(COO){1|C<4>,1|W<6>,2|C<3>,2|H<1>}	O(CC[6,6]O)(CH3)	112.0840	0.000	1	112.0840	0.000	1	111.9288	1.408	37	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	C[5,4x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[5,4x6]C[6,6])(OC)(O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,4x6]C[6,6])(OC)(O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	O(CC[6,6]O)(CH3)	111.3600	0.000	1	111.3600	0.000	1	111.3600	0.000	1	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:2:1:	4:3:3:	3:4:	C[6,6]-3:O-2:O-1:	P[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[6,6]2Pd)(C[6,6]C[3x6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]P[3x6])(OC)(O)	C[6,6](P[3x6]C[6,6]2Pd)(C[6,6]C[3x6]C)(COO){1|H<1>,1|P<4>,3|C<3>}	O(CC[6,6]O)(CH3)	109.9210	0.000	1	109.9210	0.000	1	109.9210	0.000	1	112.1560	3.971	42	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:3:2:	4:4:3:	5:3:	C[6,6]-3:C[6a]-3:O-2:	C[3x6]-4:C[3x6]-4:C-3:	Nb[3]-5:C-3:	C(C[6,6]C[3x6]2)(C[6a]C[6a]2)(ONb[3])	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)	O(Nb[3]P[3,5,6]2OO)(CC[6,6]C[6a])	C(C[6,6]C[3x6]2)(C[6a]C[6a]2)(ONb[3])	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O){2|C<4>,8|H<1>}	O(Nb[3]P[3,5,6]2OO)(CC[6,6]C[6a])	120.2307	1.069	3	120.2307	1.142	3	120.2307	1.142	3	120.2307	1.142	3	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6,6]	O	3:4:2:	4:2:3:	3:3:	C[6,6]-3:C-4:O-2:	C[3x6]-4:O[6,6]-2:C-3:	C-3:C-3:	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(O[6,6]C[3x6])(CCO)	O(CC[6,6]C)(CCO)	C(C[6,6]C[3x6]O[6,6])(CH3)(OC)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(O[6,6]C[3x6])(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6,6]C)(CCO)	116.5490	0.000	1	116.5490	0.000	1	116.5490	0.000	1	116.5490	0.000	1	112.7311	7.099	54	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-2:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6])(N[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6])(N[6]C[6])(COO){3|C<3>}	O(CC[6]O)(CH3)	113.1700	0.000	1	113.1700	0.000	1	113.1700	0.000	1	112.2767	0.677	3	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:2:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-2:O[6]-2:C-3:	C-3:C-4:	C(C[6]N[6]O[6])(OC)(O)	C[6](N[6]N[6])(O[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]N[6]O[6])(OC)(O)	C[6](N[6]N[6])(O[6]C[6])(COO){2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.8300	0.396	2	111.8300	0.157	2	111.8300	0.157	2	112.2767	0.677	3	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6])(C[6]C[6]H)(COO){1|C<3>,1|H<1>,2|N<3>}	O(CC[6]O)(CCHH)	113.2270	0.000	1	113.2270	0.000	1	113.2270	0.000	1	112.1451	0.680	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:4:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	111.6810	0.000	1	111.6810	0.000	1	111.9648	0.543	6	112.1451	0.680	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:4:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	112.2380	0.000	1	112.2380	0.000	1	111.9648	0.543	6	112.1451	0.680	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:4:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	110.8080	0.000	1	110.8080	0.000	1	111.9648	0.543	6	112.1451	0.680	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:4:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO){2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.7280	0.000	1	111.7280	0.000	1	111.9648	0.543	6	112.1451	0.680	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:4:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.9680	0.000	1	112.9680	0.000	1	111.9648	0.543	6	112.1451	0.680	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	2:3:3:	3:4:	C[6]-3:O-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]H)(COO){2|C<3>}	O(CC[6]O)(CH3)	112.3660	0.000	1	112.3660	0.000	1	111.9648	0.543	6	112.1451	0.680	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6])(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6])(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(H)	112.9105	0.281	2	112.9105	0.079	2	114.0758	3.888	12	114.0758	3.888	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Cu<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	113.3410	0.000	1	116.3870	7.001	3	114.0758	3.888	12	114.0758	3.888	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]C)(N[6]C[6])(COO){1|Ni<6>,2|C<3>}	O(CC[6]O)(H)	117.9100	0.290	2	116.3870	7.001	3	114.0758	3.888	12	114.0758	3.888	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO){1|Hg<4>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	112.0920	0.000	1	112.0920	0.000	1	114.0758	3.888	12	114.0758	3.888	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]N)(N[6]C[6])(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]N[6]N)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	113.6392	0.986	6	113.6392	0.973	6	114.0758	3.888	12	114.0758	3.888	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:3:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C[6a]-3:C-3:	C(C[6]C[6]N[6])(OC[6a])(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]N[6])(OC[6a])(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO){1|Hg<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6]O)	109.3787	0.350	3	109.3787	0.123	3	109.3787	0.123	3	109.3787	0.123	3	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6])(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6])(N[6]N[6])(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	113.4090	0.000	1	113.4090	0.000	1	112.7155	0.962	2	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]N[6])(OC)(O)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(COO){1|B<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.0220	0.000	1	112.0220	0.000	1	112.7155	0.962	2	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6,6]O[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]O[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	111.5640	0.000	1	111.5640	0.000	1	111.5640	0.000	1	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6,6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[4,6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[4,6])(COO){1|H<1>,2|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]2)(C[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]2)(C[6]C[6])(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.7920	0.000	1	112.7920	0.000	1	111.9790	1.322	2	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6])(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6]O)(CH3)	111.1660	0.000	1	111.1660	0.000	1	111.9790	1.322	2	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a,6]H)(N[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a,6]H)(N[6]C[6])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	112.4295	0.084	2	112.4295	0.007	2	112.1822	1.483	9	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO){2|C<3>,2|O<1>}	O(CC[6]O)(CH3)	113.8820	0.000	1	113.8820	0.000	1	112.1822	1.483	9	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	111.5153	1.453	3	111.5153	2.111	3	112.1822	1.483	9	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]N)(N[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]N)(N[6]C[6])(COO){1|C<3>,1|N<2>,1|O<2>}	O(CC[6]O)(CCHH)	113.2010	0.000	1	113.2010	0.000	1	112.1822	1.483	9	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6])(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6])(N[6]N[6])(COO){1|Si<4>,2|C<3>}	O(CC[6]O)(CCHH)	112.4470	0.000	1	112.4470	0.000	1	112.1822	1.483	9	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CH3)	110.7050	0.000	1	110.7050	0.000	1	112.1822	1.483	9	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[5,6]H)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[5,6]H)(O[6]C[6])(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.5305	0.170	2	111.5305	0.029	2	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]C)(O[6]C[6,6a])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]C)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	111.9690	0.000	1	111.9690	0.000	1	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]H)(O[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CC[6]O)(CCHH)	112.8570	0.000	1	112.8570	0.000	1	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)(CC3)	110.7290	0.047	2	110.7290	0.002	2	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)(CCHH)	110.7580	0.000	1	111.5344	0.467	5	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)(CCHH)	111.9710	0.000	1	111.5344	0.467	5	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	112.4710	0.000	1	111.5344	0.467	5	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.2360	0.140	2	111.5344	0.467	5	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)(CH3)	110.4300	1.243	5	111.2129	1.774	9	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	111.9460	0.000	1	111.2129	1.774	9	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.8060	0.000	1	111.2129	1.774	9	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	113.1000	0.000	1	111.2129	1.774	9	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6])(OC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.9140	0.000	1	111.2129	1.774	9	111.3966	1.046	20	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]C)(S[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]C)(S[6]C[6])(COO){1|C<4>,1|N<3>,3|H<1>}	O(CC[6]O)(CH3)	110.9340	0.000	1	110.9340	0.000	1	111.9832	1.440	4	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]O)(S[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6]O)(S[6]C[6])(COO){1|C<3>,1|N<3>,1|S<1>}	O(CC[6]O)(CCHH)	113.5990	0.000	1	113.5990	0.000	1	111.9832	1.440	4	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]S[6]C)(S[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]S[6]C)(S[6]C[6])(COO){1|C<3>,1|S<2>}	O(CC[6]O)(CH3)	111.7000	0.669	2	111.7000	0.447	2	111.9832	1.440	4	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]N[6]2)(OC)(O)	C[6](N[6]C[6a]N[6])(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]N[6]2)(OC)(O)	C[6](N[6]C[6a]N[6])(N[6]N[6])(COO){4|C<3>}	O(CC[6]O)(CCHH)	110.4870	0.000	1	110.4870	0.000	1	112.4417	2.870	3	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]N[6]2)(OC)(O)	C[6](N[6]N[6]H)(N[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]N[6]2)(OC)(O)	C[6](N[6]N[6]H)(N[6]C[6])(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	113.4190	0.089	2	113.4190	0.008	2	112.4417	2.870	3	111.8290	1.300	42	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:2:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-3:O[6]-2:C-3:	C[6]-4:C-3:	C(C[6]C[6]O[6])(OC[6])(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO)	O(C[6]C[6]2H)(CC[6]O)	C(C[6]C[6]O[6])(OC[6])(O)	C[6](C[6]C[6]H)(O[6]C[6])(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(C[6]C[6]2H)(CC[6]O)	112.2110	0.000	1	112.2110	0.000	1	112.2110	0.000	1	112.2110	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO){1|In<6>,1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(CC[6]O)(H)	113.9230	0.000	1	113.9230	0.000	1	113.9230	0.000	1	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:H-1:	C(C[6]C[6,6a]2)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)	O(CC[6]O)(H)	C(C[6]C[6,6a]2)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO){1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)(H)	112.4460	0.000	1	112.4460	0.000	1	112.4460	0.000	1	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(H)	113.2730	1.248	3	113.0383	1.319	7	113.3090	1.717	8	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(H)	112.8622	1.226	4	113.0383	1.319	7	113.3090	1.717	8	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6])(OH)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(H)	115.2040	0.000	1	115.2040	0.000	1	113.3090	1.717	8	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]O)(COO){1|C<3>,3|C<4>}	O(CC[6]O)(H)	117.2970	0.000	1	117.2970	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(H)	118.0100	0.000	1	118.0100	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Co<6>,2|C<3>}	O(CC[6]O)(H)	119.4510	0.000	1	118.5956	9.023	5	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	113.3190	0.000	1	118.5956	9.023	5	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Zn<6>,2|C<3>}	O(CC[6]O)(H)	120.0693	0.707	3	118.5956	9.023	5	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(H)	113.4395	1.812	4	113.4395	3.284	4	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(H)	118.6720	0.000	1	118.6720	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]2)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]2)(C[6]N[6]H)(COO){2|H<1>,3|C<3>}	O(CC[6]O)(H)	112.3660	0.000	1	112.3660	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|N<3>,2|H<1>}	O(CC[6]O)(H)	113.5350	0.000	1	113.5350	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	114.0375	0.094	2	114.0375	0.009	2	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]O[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]C)(C[6]O[6]O)(COO){1|C<4>,2|H<1>}	O(CC[6]O)(H)	116.2935	0.190	2	116.2935	0.036	2	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]F)(C[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]F)(C[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	117.4360	0.000	1	117.4360	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]N)(COO){1|C<3>,1|H<1>}	O(CC[6]O)(H)	115.4250	0.000	1	115.4250	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|H<1>,1|I<1>}	O(CC[6]O)(H)	114.4100	0.000	1	116.1894	0.650	29	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|N<3>}	O(CC[6]O)(H)	116.1880	0.735	25	116.1894	0.650	29	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	116.3920	0.071	2	116.1894	0.650	29	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|N<3>,2|C<3>}	O(CC[6]O)(H)	117.5980	0.000	1	116.1894	0.650	29	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	118.9180	2.629	2	117.2158	14.254	5	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Cu<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	120.8170	0.000	1	117.2158	14.254	5	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	115.5570	0.000	1	117.2158	14.254	5	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]C)(COO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	111.8690	0.000	1	117.2158	14.254	5	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Br<1>,1|Zn<6>,1|C<3>}	O(CC[6]O)(H)	113.2810	0.436	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(H)	114.6670	0.000	1	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]O)(H)	113.4980	0.000	1	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|P<4>}	O(CC[6]O)(H)	112.2960	0.000	1	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	113.1050	1.086	23	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cd<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	114.9605	1.517	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	113.5190	1.718	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<4>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	115.9755	4.249	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	111.8685	0.093	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	114.2000	0.000	1	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Fe<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	112.8105	1.296	4	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|H<1>,1|N<3>}	O(CC[6]O)(H)	112.4530	0.000	1	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	112.9490	0.000	1	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	113.4916	0.496	5	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,1|C<3>}	O(CC[6]O)(H)	116.8050	0.000	1	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,2|C<3>}	O(CC[6]O)(H)	112.9045	1.269	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	116.3727	3.012	4	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	113.4845	3.202	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<6>,2|C<3>}	O(CC[6]O)(H)	112.9480	0.742	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	112.6830	0.461	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Rh<8>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	111.8445	0.242	4	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	112.6895	0.923	2	113.4101	2.831	67	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]N)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]N)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	112.7649	0.684	13	112.7649	0.468	13	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]P)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]P)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	112.2640	1.247	2	112.2640	1.556	2	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	112.5503	0.919	3	112.5503	0.844	3	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(H)	112.5454	1.121	46	112.9416	4.899	119	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|C<4>,1|H<1>,1|N<3>}	O(CC[6]O)(H)	112.2730	0.288	2	112.9416	4.899	119	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|H<1>,1|N<3>,1|P<4>}	O(CC[6]O)(H)	112.9630	0.000	1	112.9416	4.899	119	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|C<3>}	O(CC[6]O)(H)	112.4837	0.247	7	112.9416	4.899	119	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)(H)	113.4107	2.943	58	112.9416	4.899	119	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]H)2(COO){3|N<3>}	O(CC[6]O)(H)	112.0488	0.559	5	112.9416	4.899	119	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(COO){1|In<6>,1|C<3>,1|H<1>}	O(CC[6]O)(H)	112.3690	0.000	1	112.3690	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO){1|C<3>,1|H<1>}	O(CC[6]O)(H)	114.2560	0.000	1	115.4982	0.932	4	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]H)(C[6]N[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	115.9123	0.608	3	115.4982	0.932	4	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]Se)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]N[6]Se)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	119.4210	0.000	1	119.4210	0.000	1	113.7733	5.656	264	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO){2|C<3>,2|O<1>}	O(CC[6]O)(H)	115.5355	0.125	2	115.5355	0.016	2	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(H)	112.0705	0.001	2	112.3204	2.014	21	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,1|H<1>,1|P<4>}	O(CC[6]O)(H)	111.7280	0.000	1	112.3204	2.014	21	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	112.1492	1.597	11	112.3204	2.014	21	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	112.1570	0.936	5	112.3204	2.014	21	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|O<2>,2|C<3>}	O(CC[6]O)(H)	114.2165	1.771	2	112.3204	2.014	21	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(H)	116.9675	0.474	2	116.6803	0.368	4	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	115.8690	0.000	1	116.6803	0.368	4	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]H)(N[6]C[6]O)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	116.9170	0.000	1	116.6803	0.368	4	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]P)(N[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](C[6]C[6]P)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	110.7700	0.000	1	110.7700	0.000	1	113.1175	4.545	28	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	N[4,6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]N[4,6]C[6])(OH)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO)	O(CC[6]O)(H)	C(C[6]N[4,6]C[6])(OH)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO){1|C<4>,1|O<1>,1|S<2>,3|H<1>}	O(CC[6]O)(H)	114.0700	0.136	2	114.0700	0.018	2	114.0700	0.018	2	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	112.7870	1.444	5	112.7870	2.084	5	113.5044	5.211	10	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]O)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6,6a]O)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	116.6120	0.000	1	116.6120	0.000	1	113.5044	5.211	10	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	118.0460	0.000	1	118.0460	0.000	1	113.5044	5.211	10	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Ir)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	111.8950	0.000	1	111.8950	0.000	1	113.5044	5.211	10	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:1:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OH)(O)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	112.2780	0.330	2	112.2780	0.109	2	113.5044	5.211	10	113.6925	5.379	314	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C[6a]-3:C-3:	C(C[6]C[6,6a]2)(OC[6a])(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6,6a]2)(OC[6a])(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO){1|N<3>,2|H<1>,4|C<3>}	O(C[6a]C[6a]2)(CC[6]O)	110.6194	1.255	15	110.6194	1.576	15	110.6194	1.576	15	111.1360	1.340	44	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(C[6a]C[6a,6a]C[6a])(CC[6]O)	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Hg<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[6]O)	111.2170	0.497	6	111.2170	0.247	6	111.4032	1.053	29	111.1360	1.340	44	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Hg<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6]O)	111.4335	0.846	13	111.4335	0.716	13	111.4032	1.053	29	111.1360	1.340	44	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)2(COO)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2)(OC[6a])(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6]O)	111.4756	1.468	10	111.4756	2.155	10	111.4032	1.053	29	111.1360	1.340	44	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	As[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CC3)	109.8983	0.547	6	110.4045	0.996	14	110.7145	0.907	22	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	As[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO){1|Pt<4>,1|C<4>,2|C<3>}	O(CC[6]O)(CC3)	110.7841	1.119	8	110.4045	0.996	14	110.7145	0.907	22	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	As[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	111.0593	0.481	4	111.2570	0.342	8	110.7145	0.907	22	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	As[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]C)(C[6]As[6]C)(COO){1|Pt<4>,1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	111.4547	0.680	4	111.2570	0.342	8	110.7145	0.907	22	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]O)(COO){1|H<1>,1|N<4>,1|O<2>,5|C<4>}	O(CC[6]O)(CH3)	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]N[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]N[6])(COO){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	113.5423	0.153	3	113.5423	0.024	3	113.5423	0.024	3	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]O)(COO){3|H<1>,4|C<4>}	O(CC[6]O)(CCHH)	112.0700	0.000	1	112.0700	0.000	1	111.1893	0.972	3	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>,2|O<1>}	O(CC[6]O)(CCHH)	111.3740	0.000	1	111.3740	0.000	1	111.1893	0.972	3	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]S[5])(C[6]C[6a]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,2|O<1>,4|C<3>}	O(CC[6]O)(CH3)	110.1240	0.000	1	110.1240	0.000	1	111.1893	0.972	3	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[5a,6]C)(COO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	110.8860	0.000	1	110.8860	0.000	1	112.5944	1.264	7	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	113.8350	0.000	1	113.8350	0.000	1	112.5944	1.264	7	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CCHH)	112.5870	0.000	1	112.5870	0.000	1	112.5944	1.264	7	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]H)(COO){1|C<4>,1|O<2>,3|C<3>}	O(CC[6]O)(CH3)	112.8900	0.000	1	112.8900	0.000	1	112.5944	1.264	7	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]N)(COO){1|N<2>,1|N<3>,1|O<2>,2|C<3>}	O(CC[6]O)(CCHH)	111.2330	0.000	1	111.2330	0.000	1	112.5944	1.264	7	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]N)(COO){1|N<3>,3|C<3>}	O(CC[6]O)(CCHH)	113.3650	0.017	2	113.3650	0.000	2	112.5944	1.264	7	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.4400	0.000	1	112.4400	0.000	1	112.4400	0.000	1	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CCHH)	111.5159	1.651	9	111.5944	2.484	10	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	112.3010	0.000	1	111.5944	2.484	10	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	112.5252	1.240	5	111.9130	1.241	10	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|C<4>,1|N<3>,1|O<2>,3|C<3>}	O(CC[6]O)(CH3)	110.8310	0.000	1	111.9130	1.241	10	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	111.3100	0.147	2	111.9130	1.241	10	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|C<4>,3|C<3>}	O(CC[6]O)(CH3)	110.8460	0.000	1	111.9130	1.241	10	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.2070	0.000	1	111.9130	1.241	10	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]N)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]N)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CC3)	113.5130	0.000	1	113.5130	0.000	1	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.9960	0.000	1	109.9960	0.000	1	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]N[6,6a]C[6a])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6])(OC)(O)	C[6](C[6,6a]N[6,6a]C[6a])(C[6]C[6]H)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.7410	0.000	1	110.7410	0.000	1	111.7097	1.873	23	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]C)(COO){1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	111.8270	0.000	1	111.8270	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a])(C[6]C[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a])(C[6]C[6]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CC3)	110.1700	0.000	1	110.1700	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]C)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	110.6180	0.000	1	110.6180	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6])(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6])(C[6]C[6]O)(COO){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O(CC[6]O)(CH3)	114.2470	0.000	1	114.2470	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]N[6]N)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	109.5820	0.000	1	109.5820	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]O)(COO){1|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	109.6520	0.000	1	109.6520	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]H)(COO){1|C<4>,4|C<3>}	O(CC[6]O)(CCHH)	111.3040	0.000	1	111.3040	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Co<6>,2|C<3>}	O(CC[6]O)(CH3)	110.4590	0.000	1	110.8130	0.251	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]N[6]C)(COO){1|Zn<6>,2|C<3>}	O(CC[6]O)(CH3)	111.1670	0.000	1	110.8130	0.251	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.9900	0.000	1	111.9900	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(COO){1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	114.7070	0.000	1	114.7070	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CCHH)	109.6000	0.000	1	109.6000	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(CH3)	112.2110	0.000	1	112.8235	0.750	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]C[6]H)(COO){1|C<4>,1|N<3>,2|H<1>}	O(CC[6]O)(CH3)	113.4360	0.000	1	112.8235	0.750	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	113.4290	0.000	1	113.4290	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]C)(C[6]N[6]H)(COO){1|Ru<9>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	111.4260	0.000	1	111.4260	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|N<3>}	O(CC[6]O)(CH3)	111.6060	0.000	1	111.6060	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CCHH)	111.3442	0.424	6	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	112.2890	0.000	1	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	113.1680	0.000	1	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Fe<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.8680	0.702	5	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Mo<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.5325	0.722	2	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.7953	0.628	3	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.7300	1.242	4	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.5240	0.000	1	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Pt<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.9348	0.348	5	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.6705	0.557	4	111.7535	0.449	32	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Br<1>,1|C<3>,1|C<4>}	O(CC[6]O)(CH3)	111.6660	0.074	2	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CH3)	111.3262	0.913	5	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]O)(CH3)	111.8050	0.281	2	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.8460	0.000	1	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Co<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	111.7063	0.775	3	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Cr<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	110.9780	0.000	1	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Fe<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	111.8100	0.404	3	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|H<1>,2|C<4>}	O(CC[6]O)(CH3)	112.1982	1.176	5	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ir<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	112.0300	1.168	2	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Mn<7>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	112.0590	0.391	3	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Ni<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	112.6462	0.279	4	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Re<6>,2|C<3>}	O(CC[6]O)(CH3)	111.4038	0.453	4	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]H)(COO){1|Re<8>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	111.8900	0.000	1	111.8407	0.554	36	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]N[6]S)(COO){1|Mo<6>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	111.6210	0.413	2	111.6210	0.171	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]O[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]O[6]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CH3)	110.5995	0.302	2	110.5995	0.091	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]P[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)(C[6]P[6]H)(COO){1|Cu<4>,1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	112.1750	0.000	1	112.1750	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(CCCH)	112.1459	0.711	8	112.1459	0.505	8	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(CCHH)	111.8506	0.846	35	111.8561	0.689	62	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,2|N<3>}	O(CC[6]O)(CCHH)	112.0417	0.504	3	111.8561	0.689	62	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<4>,1|H<1>,1|N<3>}	O(CC[6]O)(CCHH)	111.4570	0.173	2	111.8561	0.689	62	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	112.3336	0.931	9	111.8561	0.689	62	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.5589	0.742	13	111.8561	0.689	62	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6]O)(CH3)	111.5468	1.213	4	111.5443	0.987	73	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(CH3)	111.3683	0.960	50	111.5443	0.987	73	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,1|N<3>}	O(CC[6]O)(CH3)	111.8260	0.000	1	111.5443	0.987	73	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|C<3>,2|N<3>}	O(CC[6]O)(CH3)	112.0497	0.308	3	111.5443	0.987	73	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	112.5997	0.707	3	111.5443	0.987	73	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){1|N<3>,2|H<1>}	O(CC[6]O)(CH3)	111.9380	1.122	11	111.5443	0.987	73	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]H)2(COO){3|N<3>}	O(CC[6]O)(CH3)	111.0370	0.000	1	111.5443	0.987	73	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO){1|Pd<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CC3)	111.2370	1.073	2	111.2370	1.152	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO){1|Cu<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	111.9420	0.000	1	110.8247	2.209	3	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6])(C[6]C[6]H)(COO){1|Pt<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	110.2660	1.595	2	110.8247	2.209	3	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]O)2(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]O)2(COO){1|C<3>,1|O<1>,1|O<2>}	O(CC[6]O)(CCHH)	110.9084	0.768	5	110.9084	0.590	5	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CCHH)	113.4480	0.000	1	113.4480	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|C<2>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.7630	0.000	1	111.6255	0.038	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.4880	0.000	1	111.6255	0.038	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[6]O)(CH3)	112.1410	0.000	1	112.9173	0.453	3	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	113.3055	0.033	2	112.9173	0.453	3	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]H)(COO){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	113.2175	0.185	2	113.2175	0.034	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]H)(COO){1|C<4>,4|C<3>}	O(CC[6]O)(CH3)	111.0040	0.000	1	111.0040	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.9915	0.622	2	110.9915	0.386	2	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6])(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6])(C[6]C[6]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.3490	0.000	1	110.3490	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]H)(COO){1|C<4>,1|S<4>}	O(CC[6]O)(CCHH)	111.6210	0.000	1	111.6210	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]S)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]C)(C[6]N[6]S)(COO){1|C<3>,1|C<4>}	O(CC[6]O)(CCHH)	111.8220	0.000	1	111.8220	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]C)(C[6]O[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]C)(C[6]O[6]O)(COO){1|C<4>}	O(CC[6]O)(CH3)	111.6590	0.000	1	111.6590	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]Cr)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]Cr)(C[6]C[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	116.0870	0.000	1	116.0870	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]Si[6]C)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]Si[6]C)(C[6]C[6]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)(CH3)	110.4650	0.000	1	110.4650	0.000	1	111.7222	0.967	260	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5,6]C)(N[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5,6]C)(N[6]C[6]H)(COO){1|N<3>,3|C<3>}	O(CC[6]O)(CCHH)	112.6700	0.000	1	112.6700	0.000	1	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO){2|C<3>,2|O<1>}	O(CC[6]O)(CH3)	113.7948	1.233	12	113.7948	1.521	12	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(COO){2|C<3>,2|O<1>}	O(CC[6]O)(CH3)	112.8725	0.037	2	112.8725	0.001	2	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.4610	0.617	2	111.4610	0.380	2	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CCHH)	111.1720	0.000	1	111.1720	0.000	1	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]C)(N[6]C[6]S)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.4350	0.000	1	110.4350	0.000	1	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.9380	0.000	1	110.9380	0.000	1	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]H)(N[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(CH3)	115.9090	6.439	2	115.9090	41.460	2	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]N[6]H)(N[6]C[6]C)(COO){2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	113.4180	0.000	1	113.4180	0.000	1	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]O[6]H)(N[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]O[6]H)(N[6]C[6]C)(COO){1|C<3>,1|H<1>}	O(CC[6]O)(CH3)	110.7470	0.000	1	110.7470	0.000	1	113.1418	4.648	24	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[3x6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]N[3x6]C[6])(OC)(O)	C[6](N[3x6]C[3x6]2)(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]N[3x6]C[6])(OC)(O)	C[6](N[3x6]C[3x6]2)(C[6]C[6]C)(COO){2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	109.1040	0.000	1	109.1040	0.000	1	109.1040	0.000	1	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[5,6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[5,6]C)(COO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(CC[6]O)(CCHH)	109.9970	0.000	1	109.9970	0.000	1	110.0930	1.165	3	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	O(CC[6]O)(CCHH)	109.0650	0.000	1	109.0650	0.000	1	110.0930	1.165	3	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[5,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]N[5,6]C[5])(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]N[5,6]C[6])(OC)(O)	C[6](N[5,6]N[5,6]C[5])(C[6]C[6]O)(COO){1|O<1>,2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.2170	0.000	1	111.2170	0.000	1	110.0930	1.165	3	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[5a,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]N[5a,6]C[6])(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]N[5a,6]C[6])(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]H)(COO){3|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]C)(COO){1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.0570	0.000	1	111.0570	0.000	1	110.8175	0.115	2	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]N[6,6]C[6])(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	110.5780	0.000	1	110.5780	0.000	1	110.8175	0.115	2	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]C[6a])(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]C[6a])(C[6]C[6]C)(COO){6|C<3>}	O(CC[6]O)(CH3)	110.8030	0.000	1	110.8030	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]S)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5,6]S)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.5860	0.000	1	110.5860	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5a,6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[5a,6]H)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	O(CC[6]O)(CCHH)	112.1410	0.000	1	112.1410	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6]S)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6]S)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	110.8840	0.000	1	110.8840	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	112.4655	0.933	2	112.4655	0.870	2	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.4500	0.000	1	110.4500	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]C)(COO){1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	109.2090	0.000	1	109.2090	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CCCH)	110.1150	0.000	1	110.1150	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	110.6130	0.000	1	110.6130	0.000	1	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.2390	1.535	4	111.2390	2.357	4	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	110.3700	1.383	2	110.3700	1.913	2	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)(CH3)	110.1890	0.000	1	111.1433	0.862	3	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]C)(COO){6|C<3>}	O(CC[6]O)(CH3)	111.6205	0.599	2	111.1433	0.862	3	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CCHH)	109.3510	0.000	1	110.3222	2.073	5	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[6]O)(CCHH)	108.2780	0.000	1	110.3222	2.073	5	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|N<3>,3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	111.3273	0.263	3	110.3222	2.073	5	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[6]O)(CH3)	111.0347	1.010	7	111.7470	1.549	17	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(COO){1|N<3>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.2456	1.184	10	111.7470	1.549	17	111.2236	1.643	41	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	3:4:	C[6]-3:O-2:O-1:	S[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](S[6]C[6,6a]O)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]S[6])(OC)(O)	C[6](S[6]C[6,6a]O)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	111.3020	0.345	2	111.3020	0.119	2	111.3020	0.119	2	111.6953	1.558	394	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	5:3:	C[6]-3:O-2:O-1:	N[6]-3:C[6]-3:C-3:	In-5:C-3:	C(C[6]C[6]N[6])(OIn)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO)	O(InCl3O)(CC[6]O)	C(C[6]C[6]N[6])(OIn)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(InCl3O)(CC[6]O)	119.1915	0.909	2	119.1915	0.826	2	119.1915	0.826	2	119.1915	0.826	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	6:3:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-3:C-3:	In[5,5]-6:C-3:	C(C[6]C[5,6]C[6])(OIn[5,5])(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO)	O(In[5,5]N[5,6]2O[5]2O)(CC[6]O)	C(C[6]C[5,6]C[6])(OIn[5,5])(O)	C[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(COO){1|In<6>,1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(In[5,5]N[5,6]2O[5]2O)(CC[6]O)	118.6680	0.000	1	118.6680	0.000	1	118.6680	0.000	1	115.2300	23.640	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:3:3:	6:3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-3:C-3:	C[3]-6:C-3:	C(C[6]C[6]2)(OC[3])(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO)	O(C[3]C[3]H[3]CHH)(CC[6]O)	C(C[6]C[6]2)(OC[3])(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(C[3]C[3]H[3]CHH)(CC[6]O)	111.7920	0.000	1	111.7920	0.000	1	111.7920	0.000	1	115.2300	23.640	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:1:	C[6]-3:O-2:H-1:	C[6]-3:C[6]-4:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CHO)	O(CC[6]H)(H)	C(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CHO){2|C<3>}	O(CC[6]H)(H)	124.1490	0.000	1	124.1490	0.000	1	124.1490	0.000	1	116.9751	13.976	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:1:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(H)	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	116.9751	13.976	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(H)	115.7302	2.436	5	115.7302	5.935	5	115.7302	5.935	5	116.9751	13.976	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:3:	C[6]-3:O-2:H-1:	C[6]-3:C[6]-4:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2)(OC[6a])(H)	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(CHO)	O(C[6a]C[6a]2)(CC[6]H)	C(C[6]C[6]2)(OC[6a])(H)	C[6](C[6]N[6,6]O)(C[6]C[6]HH)(CHO){2|C<4>,2|H<1>}	O(C[6a]C[6a]2)(CC[6]H)	122.1410	0.000	1	122.1410	0.000	1	122.1410	0.000	1	122.1410	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:H-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]CO)(CHO)	O(CC[6]H)(CH3)	C(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]CO)(CHO){1|O<1>,2|C<3>}	O(CC[6]H)(CH3)	125.0460	0.628	2	125.0460	0.394	2	125.0460	0.394	2	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO){1|H<1>,1|N<3>,1|O<2>,5|C<4>}	O(CC[6]O)(CH3)	111.4693	0.941	3	111.0740	0.794	5	111.0740	0.794	5	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6,6]C[6])(OC)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[6]C[6,6]HO)(COO){1|H<1>,1|N<4>,1|O<2>,5|C<4>}	O(CC[6]O)(CH3)	110.4810	0.482	2	111.0740	0.794	5	111.0740	0.794	5	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.1450	0.000	1	112.7420	0.473	7	112.7420	0.473	7	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	112.6570	0.000	1	112.7420	0.473	7	112.7420	0.473	7	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){2|C<3>,4|C<4>,4|H<1>}	O(CC[6]O)(CH3)	113.0270	0.891	2	112.7420	0.473	7	112.7420	0.473	7	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){3|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	113.2325	0.532	2	112.7420	0.473	7	112.7420	0.473	7	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6,6]C[6,6]C[6]H)(COO){3|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.8730	0.000	1	112.7420	0.473	7	112.7420	0.473	7	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[5,6,6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[5,6,6]HH)(COO){1|H<1>,2|C<3>,4|C<4>}	O(CC[6]O)(CH3)	113.5298	1.086	4	113.5298	1.179	4	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO){1|H<1>,2|C<3>,4|C<4>}	O(CC[6]O)(CH3)	113.9231	1.679	7	113.4870	2.509	10	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO){1|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)(CH3)	113.1470	0.000	1	113.4870	2.509	10	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6,6]HH)(COO){2|C<3>,4|C<4>}	O(CC[6]O)(CH3)	112.1305	0.733	2	113.4870	2.509	10	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5])(C[6]C[6]HH)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)(CH3)	112.5490	0.000	1	112.5490	0.000	1	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]N[5,6])(C[6]C[6]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]N[5,6])(C[6]C[6]CH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.6420	0.000	1	111.6420	0.000	1	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	112.2390	0.000	1	112.2390	0.000	1	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.1380	0.000	1	112.1380	0.000	1	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6])(C[6]C[6]ClH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6])(C[6]C[6]ClH)(COO){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CC[6]O)(CCHH)	111.7780	0.000	1	111.7780	0.000	1	113.1229	1.899	19	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]CH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]CH)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	111.7225	1.497	2	111.7225	2.241	2	111.8993	1.214	3	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6])(C[6]C[6]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6])(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.2530	0.000	1	112.2530	0.000	1	111.8993	1.214	3	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6]C[5]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6]C[5]H)(COO){3|H<1>,6|C<3>}	O(CC[6]O)(CH3)	112.2150	0.000	1	112.2150	0.000	1	112.4595	0.120	2	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6a]C[5,6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[5,6])(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6a]C[5,6]H)(COO){1|C<4>,1|H<1>,6|C<3>}	O(CC[6]O)(CH3)	112.7040	0.000	1	112.7040	0.000	1	112.4595	0.120	2	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[3,6]H)(C[6]C[6]HO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[3,6]H)(C[6]C[6]HO)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	110.5160	0.000	1	110.5160	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]H)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	113.0170	0.000	1	113.0170	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	113.5430	0.000	1	113.5430	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]O[6]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C)(C[6]O[6]CH)(COO){1|C<3>,1|S<4>}	O(CC[6]O)(CH3)	111.5030	0.000	1	111.5030	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	113.2980	0.000	1	113.2980	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HO)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	113.7695	0.832	2	113.7695	0.693	2	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[6]O)(CCHH)	111.6345	0.394	2	111.6345	0.155	2	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]O[6]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]O[6]CH)(COO){1|C<3>,1|S<2>}	O(CC[6]O)(CH3)	111.8295	0.400	2	111.8295	0.160	2	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.7820	0.000	1	112.7820	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]H)(C[6]C[6]HH)(COO){1|C<4>,3|C<3>}	O(CC[6]O)(CH3)	113.1910	0.000	1	113.1910	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	112.7430	0.000	1	112.7430	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.5625	1.076	4	111.5625	1.158	4	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.7635	0.398	2	110.7635	0.158	2	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a])(C[6]C[6a]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a])(C[6]C[6a]C[6]C)(COO){1|O<1>,1|S<2>,5|C<3>}	O(CC[6]O)(CH3)	112.9060	0.000	1	112.9060	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(COO){1|O<1>,6|C<3>}	O(CC[6]O)(CH3)	112.4398	1.333	5	112.4398	1.776	5	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CC)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]O[6]CC)(COO){4|C<3>}	O(CC[6]O)(CH3)	108.9840	0.000	1	108.9840	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]H)(C[6]O[6]CH)(COO){2|C<3>}	O(CC[6]O)(CCHH)	112.3990	0.000	1	112.3990	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]C[6]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]N)(C[6]C[6]CH)(COO){1|O<2>,3|C<3>}	O(CC[6]O)(CH3)	111.8593	0.514	4	111.8593	0.264	4	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO){1|S<4>,4|C<3>}	O(CC[6]O)(CH3)	114.0840	0.000	1	114.0840	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6])(C[6]C[6]CH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	112.2310	1.779	3	112.2310	3.166	3	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a])(C[6]C[4,6]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a])(C[6]C[4,6]HH)(COO){3|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	112.4930	0.000	1	112.4930	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]HH)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]H)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	O(CC[6]O)(CCCH)	114.3810	0.000	1	114.3810	0.000	1	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	110.0445	0.043	2	110.0445	0.002	2	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]H)(C[6]C[6]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]H)(C[6]C[6]CH)(COO){2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	114.4560	0.437	2	114.4560	0.191	2	112.2241	1.921	42	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	111.0250	0.000	1	110.6455	0.288	2	113.3642	6.282	5	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	110.2660	0.000	1	110.6455	0.288	2	113.3642	6.282	5	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	115.0065	0.173	2	115.1767	0.102	3	113.3642	6.282	5	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-3:S[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6])(OC)(O)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	115.5170	0.000	1	115.1767	0.102	3	113.3642	6.282	5	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	3:4:	C[6]-3:O-2:Se-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(Se)	C[6](C[6]N[5,6]C[6a])(C[6]C[4,6]HH)(CSeO)	O(CC[6]Se)(CCHH)	C(C[6]C[6]2)(OC)(Se)	C[6](C[6]N[5,6]C[6a])(C[6]C[4,6]HH)(CSeO){3|C<3>,3|C<4>}	O(CC[6]Se)(CCHH)	113.5250	0.000	1	113.5250	0.000	1	113.5250	0.000	1	112.7717	5.676	86	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	4:3:	C[6]-3:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:	C-4:C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(COO){1|C<3>,1|S<4>,2|C<4>,3|H<1>}	O(CC[6a]HH)(CC[6]O)	113.2785	0.788	2	113.2785	0.622	2	113.2785	0.622	2	113.3360	0.216	4	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	3:4:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-3:C[6]-4:C-3:	C[6]-4:C-3:	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(COO)	O(C[6]C[6]2H)(CC[6]O)	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,2|H<1>}	O(C[6]C[6]2H)(CC[6]O)	113.3935	0.114	2	113.3935	0.013	2	113.3935	0.013	2	113.3360	0.216	4	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[5,6]N[6])(OC)(O)	C[6](C[5,6]N[3,5]N[5,6]C[6a])(N[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]N[6])(OC)(O)	C[6](C[5,6]N[3,5]N[5,6]C[6a])(N[6]C[6])(COO){2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)(CH3)	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a]O[6]H)(N[6]C[6,6a])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[5a]O[6]H)(N[6]C[6,6a])(COO){4|C<3>}	O(CC[6]O)(CH3)	112.6780	0.000	1	112.6780	0.000	1	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6,6]HH)(N[6]O[6])(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[6]O)(CCHH)	113.0500	0.000	1	113.0500	0.000	1	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO){1|C<4>,1|S<4>,2|H<1>}	O(CC[6]O)(CCHH)	114.1970	0.000	1	114.1970	0.000	1	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	114.7250	0.000	1	114.0030	0.780	3	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]C[6]H)(N[6]N[6])(COO){2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	113.6420	0.882	2	114.0030	0.780	3	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]N[6])(COO){2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.7430	0.000	1	112.7430	0.000	1	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(COO){4|C<3>}	O(CC[6]O)(CCHH)	111.0110	0.000	1	111.0110	0.000	1	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:2:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(COO){4|C<3>}	O(CC[6]O)(CH3)	113.1910	0.000	1	113.1910	0.000	1	113.2088	1.223	9	113.0935	1.220	10	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:1:	C[6]-3:O-2:H-1:	C[6,6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6])(OH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(CHO)	O(CC[6]H)(H)	C(C[6]C[6,6]C[6])(OH)(H)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]O)(CHO){3|C<4>,5|H<1>}	O(CC[6]H)(H)	123.7430	0.358	2	123.7430	0.128	2	123.7430	0.128	2	116.5429	17.848	9	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:1:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO){3|C<4>,3|H<1>}	O(CC[6]O)(H)	114.1260	0.000	1	114.1260	0.000	1	114.1260	0.000	1	116.5429	17.848	9	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(COO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(H)	113.9380	0.000	1	113.9380	0.000	1	114.5170	0.670	2	116.5429	17.848	9	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6])(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO){3|C<4>,3|H<1>}	O(CC[6]O)(H)	115.0960	0.000	1	115.0960	0.000	1	114.5170	0.670	2	116.5429	17.848	9	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(H)	115.8250	0.000	1	115.8250	0.000	1	114.5600	2.841	4	116.5429	17.848	9	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(H)	113.1680	0.000	1	113.1680	0.000	1	114.5600	2.841	4	116.5429	17.848	9	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:1:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(H)	114.6235	2.231	2	114.6235	4.977	2	114.5600	2.841	4	116.5429	17.848	9	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:3:	C[6]-3:O-2:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:	C(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHO)	O(CC[6a]O)(CC[6]H)	C(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]O)(CC[6]H)	118.1440	0.000	1	118.1440	0.000	1	118.1440	0.000	1	111.9765	11.262	6	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)(CHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO){2|Br<1>,2|C<4>,4|H<1>}	O(CC[6]O)(CHH)	110.4630	0.000	1	110.4630	0.000	1	110.4630	0.000	1	111.9765	11.262	6	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]C)(COO)	O(CC[6]O)(CHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]BrH)(C[6]C[6,6]C)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(CHH)	111.7480	0.000	1	111.7480	0.000	1	111.7460	0.061	3	111.9765	11.262	6	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)2	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)2	111.7450	0.348	2	111.7450	0.121	2	111.7460	0.061	3	111.9765	11.262	6	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	N[5a]-3:C-3:	C(C[6]C[6]2)(ON[5a])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(N[5a]C[5a,6a]N[5a])(CC[6]O)	C(C[6]C[6]2)(ON[5a])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(N[5a]C[5a,6a]N[5a])(CC[6]O)	108.0140	0.000	1	108.0140	0.000	1	108.0140	0.000	1	111.9765	11.262	6	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CHO)	O(CC[6]H)(CCHH)	C(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CHO){1|H<1>,4|C<3>}	O(CC[6]H)(CCHH)	121.8390	0.000	1	121.8390	0.000	1	121.8390	0.000	1	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	As[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CC3)	110.3918	0.673	8	110.1318	1.949	16	110.2908	1.697	20	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	As[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO){1|Pt<4>,1|C<4>,2|C<3>}	O(CC[6]O)(CC3)	109.8719	1.889	8	110.1318	1.949	16	110.2908	1.697	20	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	As[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]As[6]C[6])(OC)(O)	C[6](As[6]C[6]PtC)(C[6]As[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	110.9265	0.571	4	110.9265	0.326	4	110.2908	1.697	20	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6]C[6,6]N[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6]C[6,6]N[6])(COO){1|N<3>,1|O<1>,1|S<2>,2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	113.5490	0.000	1	113.5490	0.000	1	113.5490	0.000	1	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.6820	0.000	1	111.6820	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	113.4510	0.000	1	113.4510	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]C)(COO){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.4180	0.000	1	111.4180	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	113.1520	0.000	1	113.1520	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]H)(COO){2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.7030	0.000	1	112.7030	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	112.7830	0.000	1	112.7830	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.4205	0.545	2	111.4205	0.297	2	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,1|S<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.7105	1.336	2	110.7105	1.784	2	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6]O[5,6]H)(C[6]C[6]O)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.4420	0.000	1	112.4420	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(COO){1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.9980	0.000	1	111.9980	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CCHH)	112.9200	0.000	1	111.7690	2.650	2	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	110.6180	0.000	1	111.7690	2.650	2	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5,6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5,6]C)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<2>,3|C<3>}	O(CC[6]O)(CCHH)	113.1900	0.000	1	113.1900	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO){1|C<2>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.8060	0.000	1	110.8060	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<2>,3|C<3>}	O(CC[6]O)(CH3)	112.3620	0.000	1	112.8790	0.301	3	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]C)(COO){1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)(CH3)	113.1375	0.449	2	112.8790	0.301	3	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]H)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<2>,3|C<3>}	O(CC[6]O)(CH3)	112.0220	0.000	1	112.0220	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(COO){1|C<2>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.9830	0.000	1	110.9830	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]C)(COO){1|C<2>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)(CH3)	111.1280	0.000	1	111.1280	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]N)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.2060	0.000	1	112.2060	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]C)(COO){1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)(CH3)	113.9490	0.000	1	113.9490	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]N[6]C)(COO){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.1610	0.000	1	111.1610	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.6390	0.000	1	111.6390	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]O[6]N)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.0210	0.000	1	112.0210	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]C[6a])(C[6]N[6,6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]C[6a])(C[6]N[6,6]C)(COO){1|C<4>,1|S<4>,5|C<3>}	O(CC[6]O)(CH3)	112.0470	0.000	1	112.0470	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]H)(COO){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.9700	0.617	2	112.9700	0.380	2	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5]C[6]O[5])(C[6]C[6]H)(COO){1|O<2>,2|O<1>,3|C<3>}	O(CC[6]O)(CH3)	112.4790	1.855	2	112.4790	3.443	2	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]O)(COO){3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	112.2070	0.000	1	112.2070	0.000	1	112.1310	0.996	33	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]N[5])(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[3,6,6]C[6]H)(C[5,6]C[5,5,6]N[5])(COO){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	112.7420	0.000	1	112.7420	0.000	1	112.3165	0.362	2	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.8910	0.000	1	111.8910	0.000	1	112.3165	0.362	2	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]O[6]C)(COO){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	109.4960	0.000	1	109.4960	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	O(CC[6]O)(CC3)	113.0723	0.396	3	113.0723	0.157	3	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]N[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6,6a]N[6]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)(CH3)	114.1530	0.000	1	114.1530	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]H)(COO){1|O<1>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.8860	0.000	1	110.8860	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6,6a]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6,6a]H)(COO){2|C<3>,4|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.9860	0.000	1	111.9860	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	113.2430	0.000	1	113.2430	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.7210	0.000	1	110.9443	0.554	3	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	110.5560	0.451	2	110.9443	0.554	3	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	O(CC[6]O)(CCHH)	113.5860	0.094	3	113.5860	0.009	3	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.9540	0.000	1	113.2755	0.207	2	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	113.5970	0.000	1	113.2755	0.207	2	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]C)(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[6]O)(CCHH)	115.9470	0.000	1	115.9470	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)(COO){1|C<4>,2|C<3>,2|O<2>}	O(CC[6]O)(CCHH)	115.5220	0.000	1	115.5220	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]H)(COO){3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	114.3025	1.663	6	114.3025	2.764	6	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]H)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	113.5120	0.000	1	113.5120	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.5080	0.000	1	110.5080	0.000	1	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]H)(COO){1|O<1>,1|O<2>,3|C<3>}	O(CC[6]O)(CH3)	111.6177	0.568	3	111.6177	0.323	3	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.9025	0.023	2	112.9025	0.001	2	112.9382	2.883	31	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[5,6]N[5,6]N[5])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[5,6]N[5,6]N[5])(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]C[6,6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6,6]C[6,6]C[6])(COO){3|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	109.6213	0.613	3	109.6213	0.376	3	110.0217	0.892	4	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6,6]C[6,6]2)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6,6]C[6,6]2)(COO){1|C<4>,2|H<1>,2|S<2>,4|C<3>}	O(CC[6]O)(CH3)	111.2230	0.000	1	111.2230	0.000	1	110.0217	0.892	4	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	112.6205	3.693	2	112.6205	13.640	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.5335	1.417	4	112.5335	2.009	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[4,6]HH)(C[6]N[6]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)(CCHH)	111.9885	1.367	2	111.9885	1.868	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]N[5,6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]N[5,6]C)(COO){1|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	110.8750	0.000	1	110.8750	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	110.8130	0.000	1	112.6855	2.182	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	113.0600	1.294	5	112.6855	2.182	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[3x6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[3x6]C)(COO){2|C<3>,2|C<4>}	O(CC[6]O)(CCHH)	110.2210	0.000	1	110.2210	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[6,6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]N[6,6]C)(COO){1|C<4>,3|C<3>}	O(CC[6]O)(CH3)	114.6280	0.000	1	114.6280	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]C)(COO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6]O)(CH3)	115.4920	0.000	1	115.4920	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]C)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.8890	3.148	2	112.8890	9.910	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.2990	1.486	2	112.2990	2.209	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]2)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]2)(COO){1|C<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	112.3230	0.000	1	112.3230	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CC3)	110.1910	0.000	1	110.1910	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.6680	0.656	2	111.6680	0.431	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	112.6860	0.000	1	112.3935	0.171	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	112.1010	0.000	1	112.3935	0.171	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO){1|N<3>,2|C<4>,5|H<1>}	O(CC[6]O)(CC3)	113.6700	0.656	2	113.6700	0.431	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(CC[6]O)(CCCH)	110.3060	0.000	1	110.3060	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(CC[6]O)(CCHH)	112.4340	0.000	1	112.4340	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.0810	0.000	1	111.0810	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)(CH3)	111.5318	1.057	4	111.5318	1.118	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(COO){1|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.6963	0.439	4	111.6963	0.193	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[5]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[5]N[6])(COO){1|N<3>,2|H<1>,2|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.8630	0.000	1	111.8630	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	113.4290	0.618	2	113.4290	0.382	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CCHH)	115.1700	0.000	1	112.1818	2.381	26	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	112.4470	2.273	2	112.1818	2.381	26	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6]O)(CCHH)	113.0175	2.109	4	112.1818	2.381	26	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	110.6656	0.121	5	112.1818	2.381	26	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.2333	1.162	14	112.1818	2.381	26	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.8500	0.207	4	110.8500	0.043	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	115.0790	0.000	1	112.8387	4.417	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.4240	0.000	1	112.8387	4.417	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	114.4910	0.000	1	112.8387	4.417	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.0127	2.268	3	112.8387	4.417	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]C)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	112.0660	0.000	1	112.0660	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	112.5010	0.000	1	112.5010	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]O[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)(CH3)	111.3655	0.054	2	111.3655	0.003	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	113.3980	0.000	1	113.3980	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[5a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[5a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	114.1510	1.840	3	114.1510	3.387	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.2401	0.462	11	111.2401	0.213	11	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.3140	0.279	5	111.3140	0.078	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(COO){4|C<3>}	O(CC[6]O)(CCHH)	112.0213	0.549	3	112.0213	0.301	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(COO){4|C<3>}	O(CC[6]O)(CH3)	112.2780	0.000	1	112.2780	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(COO){2|C<4>,3|C<3>}	O(CC[6]O)(CH3)	112.5600	0.075	2	112.5600	0.006	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.3208	1.489	4	112.3208	2.217	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.6260	0.000	1	113.5230	1.609	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(COO){5|C<4>}	O(CC[6]O)(CH3)	114.4200	0.000	1	113.5230	1.609	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CCHH)	113.0535	0.207	2	113.0535	0.043	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]C)(COO){2|C<3>}	O(CC[6]O)(CH3)	110.6850	0.123	4	110.6850	0.015	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]H)(COO){2|C<3>}	O(CC[6]O)(CH3)	111.0120	0.000	1	111.0120	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)(CCHH)	112.0700	0.000	1	112.0700	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)(CH3)	111.4545	0.408	2	111.4545	0.166	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]N)(COO){1|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	112.1265	0.803	2	112.1265	0.644	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]O)(COO){5|C<3>}	O(CC[6]O)(CCHH)	113.2970	0.000	1	113.2970	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO){1|C<4>,4|C<3>}	O(CC[6]O)(CCHH)	111.1610	0.000	1	111.3800	0.096	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.5990	0.000	1	111.3800	0.096	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]N)(COO){5|C<3>}	O(CC[6]O)(CCHH)	113.0130	0.000	1	113.0130	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)(CCCH)	114.3037	0.758	6	114.3037	0.574	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(COO){4|C<3>}	O(CC[6]O)(CCHH)	111.9927	0.671	14	111.9927	0.450	14	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(COO){4|C<3>}	O(CC[6]O)(CH3)	112.1856	0.661	7	112.1856	0.437	7	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]C)(COO){2|C<3>}	O(CC[6]O)(CCHH)	111.0180	0.000	1	111.0180	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	111.4845	1.527	2	111.4845	2.331	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.0075	0.788	2	112.0075	0.622	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO){1|C<4>,2|C<2>,2|H<1>}	O(CC[6]O)(CC3)	109.4955	0.845	2	109.4955	0.714	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|O<2>}	O(CC[6]O)(CH3)	113.4630	0.000	1	113.4630	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	110.6120	0.000	1	110.5065	0.022	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	110.4010	0.000	1	110.5065	0.022	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	112.0280	1.888	4	112.0280	3.566	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO){1|C<2>,1|C<3>}	O(CC[6]O)(CCHH)	115.6400	0.631	2	115.6400	0.398	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CH3)	113.6940	0.000	1	113.3000	0.310	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]H)(COO){1|C<3>,1|C<4>}	O(CC[6]O)(CH3)	112.9060	0.000	1	113.3000	0.310	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]N)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)(CC3)	110.9090	0.000	1	110.9090	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]N)(COO){2|C<3>}	O(CC[6]O)(CH3)	111.2670	0.000	1	111.2670	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	112.7916	1.432	5	112.7916	2.049	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.0895	1.456	2	111.5207	1.145	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.0560	0.000	1	111.5207	1.145	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	110.8480	0.000	1	111.5207	1.145	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	113.4400	0.000	1	112.9084	0.163	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	112.7755	0.316	4	112.9084	0.163	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,2|C<2>,2|H<1>}	O(CC[6]O)(CH3)	113.2930	0.000	1	113.2673	0.250	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(CC[6]O)(CH3)	113.5870	0.000	1	113.2673	0.250	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,2|C<2>,2|H<1>}	O(CC[6]O)(CH3)	113.6370	0.000	1	113.2673	0.250	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	112.5520	0.000	1	113.2673	0.250	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	112.4660	0.000	1	112.4660	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CC[6]O)(CH3)	112.8120	0.000	1	112.4633	0.416	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)(CH3)	112.8590	0.000	1	112.4633	0.416	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.7190	0.000	1	112.4633	0.416	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO){1|C<3>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	115.0840	0.000	1	115.0840	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	113.0285	3.102	2	113.0285	9.623	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(CH3)	110.8215	0.142	2	110.8215	0.020	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]Si[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HH)(C[6]Si[6]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CC3)	112.0280	0.000	1	112.0280	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]H)(COO){1|C<4>,1|H<1>,1|O<2>}	O(CC[6]O)(CH3)	111.9990	0.000	1	111.9990	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]S[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HN)(C[6]S[6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CH3)	111.0440	0.000	1	111.0440	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]H)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)(CH3)	113.3980	0.000	1	113.3980	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	111.2670	0.000	1	111.2670	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]HO)(C[6]O[6]C)(COO){1|O<2>,2|C<4>}	O(CC[6]O)(CH3)	113.4320	0.000	1	113.4320	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]N[6]H)(C[6]C[6]O)(COO){1|S<4>,3|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	113.7160	0.693	2	113.7160	0.480	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]O[6]C)(COO){2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.0110	0.000	1	110.0110	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	110.2690	0.000	1	110.9440	0.911	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[3,6]H)(COO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.6190	0.000	1	110.9440	0.911	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	113.7060	0.000	2	113.7060	0.000	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]O)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.3500	0.000	1	112.3500	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(COO){2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	113.4360	0.000	1	113.4360	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO){2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.8310	0.491	2	110.8310	0.241	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	111.9732	1.005	5	111.6170	1.569	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	109.8360	0.000	1	111.6170	1.569	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CC3)	111.3590	0.000	1	111.3590	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO){3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.1380	0.501	3	112.1380	0.251	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.0310	0.000	1	112.4345	0.326	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO){3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.8380	0.000	1	112.4345	0.326	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	113.5530	0.202	2	113.4820	0.036	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	113.3400	0.000	1	113.4820	0.036	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO){1|C<4>,1|H<1>,2|C<2>,3|C<3>}	O(CC[6]O)(CH3)	113.4590	0.000	1	113.4590	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO){1|H<1>,6|C<3>}	O(CC[6]O)(CCHH)	114.4237	0.453	3	114.7570	0.341	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(COO){2|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	115.2570	0.348	2	114.7570	0.341	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(COO){2|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	111.8970	0.000	1	111.8970	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.6200	0.000	1	111.6200	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]N)(COO){1|C<4>,1|N<3>,3|C<3>}	O(CC[6]O)(CCHH)	111.8960	0.000	1	111.8960	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CC3)	110.1870	0.665	2	110.1870	0.442	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)(CCCH)	111.6950	0.000	1	110.9130	1.101	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCCH)	111.1210	0.000	1	110.9130	1.101	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){5|C<3>}	O(CC[6]O)(CCCH)	110.4180	1.469	2	110.9130	1.101	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|C<2>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	114.7230	0.000	1	112.7909	3.994	67	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,1|P<4>,3|C<3>}	O(CC[6]O)(CCHH)	112.6013	1.672	3	112.7909	3.994	67	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	110.6497	0.581	3	112.7909	3.994	67	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.8935	2.036	58	112.7909	3.994	67	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	113.4600	0.000	1	112.7909	3.994	67	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){5|C<3>}	O(CC[6]O)(CCHH)	111.2300	0.000	1	112.7909	3.994	67	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|C<2>,4|C<3>}	O(CC[6]O)(CH3)	113.0132	1.178	4	112.7918	3.806	78	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.4730	0.000	1	112.7918	3.806	78	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	112.7918	2.045	68	112.7918	3.806	78	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.3620	1.213	2	112.7918	3.806	78	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){5|C<3>}	O(CC[6]O)(CH3)	113.5547	0.718	3	112.7918	3.806	78	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO){5|C<3>}	O(CC[6]O)(CCHH)	111.9115	1.484	2	111.9115	2.203	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	114.0810	0.000	1	113.2787	0.631	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(COO){5|C<3>}	O(CC[6]O)(CH3)	112.8775	0.544	2	113.2787	0.631	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(COO){5|C<3>}	O(CC[6]O)(CCHH)	112.1610	0.467	2	112.1610	0.218	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|C<2>,3|C<3>}	O(CC[6]O)(CC3)	113.4970	0.000	1	113.4970	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|C<2>,3|C<3>}	O(CC[6]O)(CCCH)	114.5120	0.000	1	114.5120	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|C<2>,3|C<3>}	O(CC[6]O)(CCHH)	113.7863	2.395	7	112.9062	5.893	10	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	111.1530	0.126	2	112.9062	5.893	10	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.2520	0.000	1	112.9062	5.893	10	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){1|C<2>,3|C<3>}	O(CC[6]O)(CH3)	114.0723	2.895	3	113.4620	7.079	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(COO){4|C<3>}	O(CC[6]O)(CH3)	111.6310	0.000	1	113.4620	7.079	4	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(COO){2|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	111.0805	0.880	2	111.0805	0.775	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CC3)	112.7940	0.857	3	112.7940	0.735	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	113.2648	0.607	5	113.2480	0.296	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	113.1640	0.000	1	113.2480	0.296	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]N)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	113.1463	0.323	3	113.1463	0.105	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CC3)	111.8870	0.000	1	111.8870	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CCCH)	112.3970	0.000	1	112.3970	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	112.4773	0.316	3	113.1817	0.350	14	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	113.6350	0.000	1	113.1817	0.350	14	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	113.3735	0.278	4	113.1817	0.350	14	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	113.3305	0.654	6	113.1817	0.350	14	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	113.1555	0.087	2	113.2288	0.101	11	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	113.2451	0.352	9	113.2288	0.101	11	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO){2|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	113.4806	1.912	5	113.4806	3.655	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5,6]C)(COO){4|C<3>}	O(CC[6]O)(CC3)	109.9950	0.000	1	109.9950	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	114.0290	0.000	1	112.2949	2.259	51	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	114.1233	0.444	3	112.2949	2.259	51	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.8800	1.409	3	112.2949	2.259	51	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.0909	1.468	44	112.2949	2.259	51	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.3890	0.000	1	112.5409	3.684	20	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.6557	1.202	3	112.5409	3.684	20	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.6538	2.037	16	112.5409	3.684	20	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.0225	1.146	2	111.0225	1.314	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(COO){4|C<3>}	O(CC[6]O)(CCHH)	112.2310	0.000	1	112.2310	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[5a,6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[5a,6]C)(COO){4|C<3>}	O(CC[6]O)(CH3)	111.6370	0.000	1	111.6370	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]S[6]H)(C[6]N[6]C)(COO){3|C<3>}	O(CC[6]O)(CH3)	112.1830	0.000	1	112.1830	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[5a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[5a]H)(C[6]N[6]C)(COO){1|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.4880	0.000	1	111.4880	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	110.0560	0.000	1	110.0560	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	115.4500	0.000	1	112.9487	6.713	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(COO){4|C<3>}	O(CC[6]O)(CCHH)	112.4484	2.552	5	112.9487	6.713	6	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CCHH)	110.2280	0.828	3	110.8160	1.058	22	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,2|C<3>,2|N<2>}	O(CC[6]O)(CCHH)	110.7420	0.000	1	110.8160	1.058	22	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.8647	0.363	3	110.8160	1.058	22	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){4|C<3>}	O(CC[6]O)(CCHH)	110.9288	1.175	15	110.8160	1.058	22	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CH3)	109.6670	0.000	1	111.6736	5.282	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){4|C<3>}	O(CC[6]O)(CH3)	112.1753	2.316	4	111.6736	5.282	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.0660	0.119	2	111.0660	0.014	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]H)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	113.3520	0.000	1	113.3520	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6a]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6,6a]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	114.4540	0.000	1	114.4540	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]H)(COO){3|C<3>}	O(CC[6]O)(CH3)	111.9550	0.000	1	111.9550	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]C[6]O)(COO){1|C<4>,1|S<4>,2|H<1>}	O(CC[6]O)(CH3)	113.9650	0.147	2	113.9650	0.022	2	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	114.4455	2.524	4	113.5678	8.631	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	110.0570	0.000	1	113.5678	8.631	5	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CO)(C[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]CO)(C[6]C[6]H)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CCHH)	113.0710	0.000	1	113.0710	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)(CH3)	113.2470	0.000	1	113.2470	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CCHH)	111.8810	2.223	3	111.8810	4.942	3	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]C)(COO){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	110.6485	1.134	10	110.6485	1.285	10	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]N[6]HH)(C[6]N[6]H)(COO){1|C<3>,1|H<1>}	O(CC[6]O)(CCHH)	111.8380	0.000	1	111.8380	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.8270	0.000	1	111.8270	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]HO)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]O[6]HO)(C[6]C[6]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CH3)	111.1710	0.000	1	111.1710	0.000	1	112.4007	2.788	609	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	C[6]-4:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6])(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]O)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	115.2890	0.000	1	115.2890	0.000	1	115.2890	0.000	1	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	Si[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6]CC)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6]CC)(C[6]C[6]C)(COO){3|C<3>}	O(CC[6]O)(CH3)	112.5880	0.000	1	112.5880	0.000	1	110.6970	7.152	2	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	3:4:	C[6]-3:O-2:O-1:	Si[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]C)(COO)	O(CC[6]O)(CC3)	C(C[6]Si[6]C[6])(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]C)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CC3)	108.8060	0.000	1	108.8060	0.000	1	110.6970	7.152	2	112.3519	2.958	705	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5,6]H)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[5,6]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5,6]H)(COO){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6a]HH)(CC[6]O)	109.8720	0.000	1	109.8720	0.000	1	109.8720	0.000	1	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6,6]C[6])(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]HH)(CC[6]O)	110.3555	0.255	2	110.3555	0.065	2	110.3555	0.065	2	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6a]HH)(CC[6]O)	112.4460	0.000	1	112.4460	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]HH)(CC[6]O)	110.3640	0.000	1	110.3640	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]HN)(C[6]C[6]H)(COO)	O(CC[6a]2H)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[5a,6]HN)(C[6]C[6]H)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CC[6a]2H)(CC[6]O)	114.0120	0.000	1	114.0120	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]HH)(CC[6]O)	113.2380	0.000	1	113.2380	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]HH)(CC[6]O)	110.2550	0.000	1	110.2550	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]C)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]C)(COO){2|C<3>}	O(CC[6a]HH)(CC[6]O)	111.2020	0.000	1	111.2020	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]HH)(CC[6]O)	113.9135	2.628	2	113.9135	6.908	2	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]C)(COO){2|C<3>}	O(CC[6a]HH)(CC[6]O)	110.5250	0.000	1	110.5250	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]C)(COO){1|H<1>,1|S<4>,3|C<3>}	O(CC[6a]HH)(CC[6]O)	111.2150	0.000	1	111.2150	0.000	1	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]HH)(CC[6]O)	114.0510	2.840	2	114.0510	8.064	2	112.4322	3.945	12	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:3:3:	4:3:	C[6]-3:O-2:O-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C-3:	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO)	O(C[6]C[6]2H)(CC[6]O)	C(C[6]C[6]2)(OC[6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>}	O(C[6]C[6]2H)(CC[6]O)	112.7605	2.229	4	112.7605	4.968	4	112.7605	4.968	4	112.1479	4.025	19	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:4:3:	3:3:	C[6]-3:O-2:H-1:	C[6,6]-4:C[6]-4:C-3:	C-3:C-3:	C(C[6]C[6,6]C[6])(OC)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CHO)	O(CC[6a]O)(CC[6]H)	C(C[6]C[6,6]C[6])(OC)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CHO){5|C<4>,6|H<1>}	O(CC[6a]O)(CC[6]H)	119.1390	0.957	2	119.1390	0.917	2	119.1390	0.917	2	119.1390	0.917	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:4:3:	3:4:	C[6]-3:O-2:H-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]2)(OC)(H)	C[6](C[5,6]C[5,6]O[5]H)2(CHO)	O(CC[6]H)(CH3)	C(C[6]C[5,6]2)(OC)(H)	C[6](C[5,6]C[5,6]O[5]H)2(CHO){2|H<1>,2|O<2>,3|C<4>}	O(CC[6]H)(CH3)	124.0450	0.000	1	124.0450	0.000	1	124.0450	0.000	1	121.0430	9.578	3	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:4:3:	3:4:	C[6]-3:O-2:H-1:	C[5,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6])(OC)(H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CHO)	O(CC[6]H)(CH3)	C(C[6]C[5,6]C[6])(OC)(H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CHO){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]H)(CH3)	121.2210	0.000	1	121.2210	0.000	1	121.2210	0.000	1	121.0430	9.578	3	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:1:	4:4:3:	3:4:	C[6]-3:O-2:H-1:	C[6]-4:C[6]-4:C-3:	C-3:S-4:	C(C[6]C[6]2)(OS)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHO)	O(CC[6]H)(SCOO)	C(C[6]C[6]2)(OS)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]H)(SCOO)	117.8630	0.000	1	117.8630	0.000	1	117.8630	0.000	1	121.0430	9.578	3	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	3:2:3:	3:1:	C[6]-3:O-2:O-2:	N[6]-3:N[6]-2:C-3:	C-3:H-1:	C(C[6]N[6]2)(OCo)(OH)	C[6](N[6]C[6]Co)(N[6]C[6])(COO)	O(CC[6]O)(H)	C(C[6]N[6]2)(OCo)(OH)	C[6](N[6]C[6]Co)(N[6]C[6])(COO){1|C<3>,2|H<1>}	O(CC[6]O)(H)	118.6270	0.000	1	118.6270	0.000	1	118.6270	0.000	1	118.6270	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	3:3:3:	3:1:	C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(OCu)(OH)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(OCu)(OH)	C[6](N[6]C[6]Cu)(C[6]N[6]C)(COO){1|Cu<6>,2|C<3>}	O(CC[6]O)(H)	120.2190	0.000	1	120.2190	0.000	1	116.4646	5.297	5	116.4646	5.297	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	3:3:3:	3:1:	C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(ONi)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(ONi)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(H)	113.9020	0.000	1	115.5260	1.189	4	116.4646	5.297	5	116.4646	5.297	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	3:3:3:	3:1:	C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(ONi)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]N[6])(ONi)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(H)	116.0673	0.159	3	115.5260	1.189	4	116.4646	5.297	5	116.4646	5.297	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	3:3:3:	3:4:	C[6]-3:O-2:O-2:	C[6]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(ORu)(OC)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(ORu)(OC)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(COO){2|C<3>,2|O<1>}	O(CC[6]O)(CH3)	114.7967	0.170	3	114.7967	0.029	3	114.7967	0.029	3	114.6332	0.129	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	3:3:3:	3:4:	C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(OZn)(OC)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6])(OZn)(OC)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(COO){1|C<3>,2|H<1>}	O(CC[6]O)(CH3)	114.3880	0.506	2	114.3880	0.256	2	114.3880	0.256	2	114.6332	0.129	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	4:3:3:	4:3:	C[6]-3:O-2:O-2:	C[6]-4:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(OLi)(OC)	C[6](C[6]C[6]TiO)(C[6]C[6]H)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2)(OLi)(OC)	C[6](C[6]C[6]TiO)(C[6]C[6]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]HH)(CC[6]O)	113.0123	0.698	6	113.0123	0.487	6	113.0123	0.487	6	113.0123	0.487	6	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	4:4:3:	3:4:	C[6]-3:O-2:O-2:	C[3,6]-4:P[6]-4:C-3:	C-3:C-4:	C(C[6]C[3,6]P[6])(OB)(OC)	C[6](C[3,6]C[3,6]C[3]C)(P[6]C[6a]2C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[3,6]P[6])(OB)(OC)	C[6](C[3,6]C[3,6]C[3]C)(P[6]C[6a]2C[6])(COO){1|C<4>,4|C<3>,5|H<1>}	O(CC[6]O)(CH3)	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:2:2:	4:4:3:	4:3:	C[6]-3:O-2:O-2:	C[3,6]-4:P[6]-4:C-3:	B-4:C-3:	C(C[6]C[3,6]P[6])(OB)(OC)	C[6](C[3,6]C[3,6]C[3]C)(P[6]C[6a]2C[6])(COO)	O(BC[6a]3)(CC[6]O)	C(C[6]C[3,6]P[6])(OB)(OC)	C[6](C[3,6]C[3,6]C[3]C)(P[6]C[6a]2C[6])(COO){1|C<4>,4|C<3>,5|H<1>}	O(BC[6a]3)(CC[6]O)	121.5870	0.000	1	121.5870	0.000	1	121.5870	0.000	1	121.5870	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO){2|C<3>}	O(CC[6]C)(H)	118.1570	0.000	1	118.1570	0.000	1	119.4945	3.578	2	120.4297	2.204	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]N[6]O)2(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]N[6]O)2(CCO){1|C<3>,2|C<4>}	O(CC[6]C)(H)	120.8320	0.000	1	120.8320	0.000	1	119.4945	3.578	2	120.4297	2.204	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:C[6a]-3:O-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(OH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6a]O)	O(CC[6a]C[6])(H)	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(OH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]C[6])(H)	122.1817	0.439	4	122.1817	0.193	4	122.1817	0.193	4	120.4297	2.204	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:C[6a]-3:O-2:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OH)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CC[6a]O)	O(CC[6a]C[6])(H)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OH)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CC[6a]O){2|C<3>,2|O<1>}	O(CC[6a]C[6])(H)	119.7325	1.158	2	119.7325	1.340	2	119.7325	1.340	2	120.4297	2.204	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(NHH)(OH)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO)	O(CC[6]N)(H)	C(C[6]C[6]2)(NHH)(OH)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CNO){1|C<3>,1|C<4>,1|H<1>,1|N<4>,1|O<2>}	O(CC[6]N)(H)	119.6360	0.000	3	119.6360	0.000	3	119.6360	0.000	3	120.4297	2.204	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6]-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)	C[6](C[6]C[6,6]O)2(CC[6a]O)	O(CC[6a]C[6])(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)	C[6](C[6]C[6,6]O)2(CC[6a]O){1|C<3>,4|C<4>}	O(CC[6a]C[6])(H)	119.0680	0.000	1	119.0680	0.000	1	119.0680	0.000	1	120.4297	2.204	12	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:4:	C[6]-3:C-3:O-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6])(COO)(OC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCO)	O(CC[6]C)(CH3)	C(C[6]C[6,6a]C[6])(COO)(OC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]C)(CH3)	120.8780	0.000	1	120.8780	0.000	1	120.8780	0.000	1	117.3953	29.369	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:4:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(CCH)(OC)	C[6](C[6]C[6]O)2(CCO)	O(CC[6]C)(CH3)	C(C[6]C[6]2)(CCH)(OC)	C[6](C[6]C[6]O)2(CCO){1|C<3>,4|C<4>}	O(CC[6]C)(CH3)	108.6190	0.000	1	108.6190	0.000	1	108.6190	0.000	1	117.3953	29.369	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:4:	C[6]-3:N-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(NC[6a]H)(OC)	C[6](C[6]O[6]O)2(CNO)	O(CC[6]N)(CH3)	C(C[6]C[6]2)(NC[6a]H)(OC)	C[6](C[6]O[6]O)2(CNO){1|C<4>}	O(CC[6]N)(CH3)	124.2270	0.000	1	124.2270	0.000	1	124.2270	0.000	1	117.3953	29.369	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:4:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(NCoH)(OC)	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(CNO)	O(CC[6]N)(CH3)	C(C[6]C[6]N[6])(NCoH)(OC)	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(CNO){1|H<1>,2|C<3>}	O(CC[6]N)(CH3)	112.7910	0.000	1	112.7910	0.000	1	117.6200	17.672	3	117.3953	29.369	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:4:	C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6])(NNiN)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO)	O(CC[6]N)(CH3)	C(C[6]C[6]N[6])(NNiN)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CNO){1|C<3>,2|H<1>}	O(CC[6]N)(CH3)	120.0345	0.605	2	120.0345	0.366	2	117.6200	17.672	3	117.3953	29.369	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:3:3:	3:4:	Ge[6]-3:C[6]-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:Si-4:	C(Ge[6]Si[6]2)(C[6]C[6]2)(OSi)	C[6](C[6]C[6]C)2(CGe[6]O)	O(CGe[6]C[6])(SiC3)	C(Ge[6]Si[6]2)(C[6]C[6]2)(OSi)	C[6](C[6]C[6]C)2(CGe[6]O){1|C<3>}	O(CGe[6]C[6])(SiC3)	115.1830	0.000	1	115.1830	0.000	1	115.1830	0.000	1	117.3953	29.369	7	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	3:4:3:	3:3:	C[6a]-3:C[6]-3:O-2:	C[6]-3:C[6]-4:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(OC)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])(CC[6a]O)	C(C[6a]C[6a]2)(C[6]C[6]2)(OC)	C[6](C[6]N[5,6]O)(C[6]C[6]HH)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[6a]C[6])(CC[6a]O)	119.5630	0.000	1	119.5630	0.000	1	119.5630	0.000	1	119.5630	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	4:3:3:	3:1:	C[6]-3:C-3:O-2:	C[6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CCC)(OH)	C[6](C[6]C[5,6,6]CH)(C[6]O[6]O)(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CCC)(OH)	C[6](C[6]C[5,6,6]CH)(C[6]O[6]O)(CCO){3|C<4>}	O(CC[6]C)(H)	123.7535	0.265	2	123.7535	0.070	2	123.7535	0.070	2	123.7535	0.070	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	4:3:3:	3:3:	C[5]-3:C[6]-3:O-2:	C[6]-4:C[6]-3:C-3:	C-3:C-3:	C(C[5]C[5]2)(C[6]C[6]2)(OC)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[5]O)	O(CC[5]C[6])(CC[6a]O)	C(C[5]C[5]2)(C[6]C[6]2)(OC)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[5]O){1|C<4>,1|O<2>,3|H<1>}	O(CC[5]C[6])(CC[6a]O)	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	115.9060	1.290	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	4:3:3:	3:3:	C[6]-3:C-3:O-2:	C[6]-4:N[6]-3:C-3:	C-3:C-3:	C(C[6]C[6]N[6])(COO)(OC)	C[6](C[6]C[6]HH)(N[6]N[6]H)(CCO)	O(CC[6a]O)(CC[6]C)	C(C[6]C[6]N[6])(COO)(OC)	C[6](C[6]C[6]HH)(N[6]N[6]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]O)(CC[6]C)	116.7090	0.000	1	116.7090	0.000	1	116.7090	0.000	1	115.9060	1.290	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:3:2:	4:4:3:	3:4:	C[6a]-3:C[6]-3:O-2:	C[6]-4:C[6]-4:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(OSi)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O)	O(CC[6a]C[6])(SiC3)	C(C[6a]C[6a]2)(C[6]C[6]2)(OSi)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	O(CC[6a]C[6])(SiC3)	120.3620	0.000	2	120.3620	0.000	2	120.3620	0.000	2	120.3620	0.000	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	3:3:3:	3:1:	C[6]-3:C-4:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CCHH)(OH)	C[6](C[6]C[6]O)2(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CCHH)(OH)	C[6](C[6]C[6]O)2(CCO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]C)(H)	119.5310	0.000	1	119.5310	0.000	1	119.6283	0.195	4	119.9004	0.517	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	3:3:3:	3:1:	C[6]-3:C-4:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CH3)(OH)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CH3)(OH)	C[6](C[6]C[6,6]O)(C[6]C[6]O)(CCO){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O(CC[6]C)(H)	120.0660	0.000	1	120.0660	0.000	1	119.6283	0.195	4	119.9004	0.517	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	3:3:3:	3:1:	C[6]-3:C-4:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CH3)(OH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CH3)(OH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO){2|C<3>}	O(CC[6]C)(H)	119.0540	0.000	1	119.0540	0.000	1	119.6283	0.195	4	119.9004	0.517	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	3:3:3:	3:1:	C[6]-3:C-4:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CH3)(OH)	C[6](C[6]N[6]O)2(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CH3)(OH)	C[6](C[6]N[6]O)2(CCO){1|C<3>,2|C<4>}	O(CC[6]C)(H)	119.8620	0.000	1	119.8620	0.000	1	119.6283	0.195	4	119.9004	0.517	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	3:3:3:	3:1:	C[6]-3:C-4:O-2:	C[6]-3:N[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(CH3)(OH)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO)	O(CC[6]C)(H)	C(C[6]C[6]N[6])(CH3)(OH)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(CCO){2|C<3>,2|O<1>}	O(CC[6]C)(H)	120.9890	0.000	1	120.9890	0.000	1	120.9890	0.000	1	119.9004	0.517	5	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	4:3:3:	3:1:	C[6]-3:C-4:O-2:	C[5,6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[5,6]C[6])(CCHH)(OH)	C[6](C[5,6]C[5,6,6]C[5,6]H)(C[6]C[5,6]O)(CCO)	O(CC[6]C)(H)	C(C[6]C[5,6]C[6])(CCHH)(OH)	C[6](C[5,6]C[5,6,6]C[5,6]H)(C[6]C[5,6]O)(CCO){1|C<3>,1|O<2>,6|C<4>}	O(CC[6]C)(H)	119.8230	0.000	1	119.8230	0.000	1	119.8230	0.000	1	121.2175	3.889	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	4:3:3:	3:1:	C[6]-3:C-4:O-2:	C[6]-4:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2)(CCCH)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO)	O(CC[6]C)(H)	C(C[6]C[6]2)(CCCH)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]C)(H)	122.6120	0.000	1	122.6120	0.000	1	122.6120	0.000	1	121.2175	3.889	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	3:4:2:	4:4:3:	4:3:	C[6]-3:C-4:O-2:	C[6]-4:C[6]-4:C-3:	Si-4:C-3:	C(C[6]C[6]2)(CCHH)(OSi)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(SiC[6a]2C)(CC[6]C)	C(C[6]C[6]2)(CCHH)(OSi)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,4|H<1>}	O(SiC[6a]2C)(CC[6]C)	119.8610	0.000	1	119.8610	0.000	1	119.8610	0.000	1	119.8610	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	4:3:2:	3:3:3:	3:1:	C[6]-4:C[6]-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:H-1:	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6]O)2(CC[6]O)	O(CC[6]2)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6]O)2(CC[6]O){1|C<3>,1|O<1>,1|O<2>}	O(CC[6]2)(H)	120.1640	0.034	2	120.1640	0.001	2	120.1640	0.001	2	120.1640	0.001	2	112.6999	5.502	1732	112.7008	5.546	1786
930	762	893	0:SP2_SP2_SP2	C	C[6]	O	4:3:2:	4:4:3:	3:3:	C[3]-4:C[6]-3:O-2:	C[6]-4:C[6]-4:C-3:	C-3:C-3:	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[6](C[6]C[6]HH)2(CC[3]O)	O(CC[3]C[6])(CCO)	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[6](C[6]C[6]HH)2(CC[3]O){1|C<4>,4|H<1>}	O(CC[3]C[6])(CCO)	117.6350	0.000	1	117.6350	0.000	1	117.6350	0.000	1	117.6350	0.000	1	112.6999	5.502	1732	112.7008	5.546	1786
930	762	899	0:SP2_SP-NON_SP2	C	C[6]	C	3:1:1:	3:2:3:	3:	C[6]-3:C-1:C-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(C)2	C[6](C[6]C[6]N)(C[6]C[6])(CCC)	C(CC[6]C)	C(C[6]C[6]2)(C)2	C[6](C[6]C[6]N)(C[6]C[6])(CCC){1|C<2>,1|C<3>}	C(CC[6]C)	111.5160	1.763	4	111.5160	3.109	4	111.1176	1.795	12	111.1176	1.795	12	111.1176	1.795	12	111.1176	1.795	12
930	762	899	0:SP2_SP-NON_SP2	C	C[6]	C	3:1:1:	3:2:3:	3:	C[6]-3:C-1:C-1:	C[6]-3:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(C)2	C[6](C[6]C[6]S)(C[6]C[6])(CCC)	C(CC[6]C)	C(C[6]C[6]2)(C)2	C[6](C[6]C[6]S)(C[6]C[6])(CCC){1|C<2>,1|C<3>}	C(CC[6]C)	110.9184	1.163	8	110.9184	1.353	8	111.1176	1.795	12	111.1176	1.795	12	111.1176	1.795	12	111.1176	1.795	12
930	762	901	0:SP2_SP1_SP2	C	C[6]	N	3:1:1:	3:3:3:	3:	C[6]-3:N-1:N-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(N)2	C[6](C[6]C[6]H)2(CNN)	N(CC[6]N)	C(C[6]C[6]2)(N)2	C[6](C[6]C[6]H)2(CNN){1|C<3>,1|H<1>,1|I<1>}	N(CC[6]N)	118.9105	0.152	4	118.9105	0.023	4	118.9105	0.023	4	118.9105	0.023	4	118.2218	1.453	6	118.2218	1.453	6
930	762	901	0:SP2_SP1_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:	C[6]-3:N-3:N-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNN)	N(CC[6]N)	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CNN){1|C<3>,2|H<1>}	N(CC[6]N)	115.9770	0.000	1	115.9770	0.000	1	116.8445	1.505	2	116.8445	1.505	2	118.2218	1.453	6	118.2218	1.453	6
930	762	901	0:SP2_SP1_SP2	C	C[6]	N	3:3:1:	3:3:3:	3:	C[6]-3:N-3:N-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)2(CNN)	N(CC[6]N)	C(C[6]C[6]2)(NHH)(N)	C[6](C[6]C[6]H)2(CNN){1|N<3>,2|H<1>}	N(CC[6]N)	117.7120	0.000	1	117.7120	0.000	1	116.8445	1.505	2	116.8445	1.505	2	118.2218	1.453	6	118.2218	1.453	6
930	762	902	0:SP2_SP2_SP2	C	C[6]	C[3]	3:3:1:	3:3:3:	2:2:3:	C[3]-3:C[6]-3:H-1:	C[6]-3:C[6]-3:C-3:	N[3]-2:N[3]-2:C-3:	C(C[3]N[3]2)(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(CC[3]H)	C[3](N[3]N[3])2(CC[6]H)	C(C[3]N[3]2)(C[6]C[6]2)(H)	C[6](C[6]C[6]H)2(CC[3]H){1|C<3>,1|H<1>}	C[3](N[3]N[3])2(CC[6]H)	115.9040	0.000	1	115.9040	0.000	1	115.9040	0.000	1	115.9040	0.000	1	115.9040	0.000	1	115.9040	0.000	1
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	2:3:3:	3:4:	C[6]-3:S-2:O-1:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(SC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COS)	S(CC[6]O)(CH3)	C(C[6]C[6]O[6])(SC)(O)	C[6](O[6]C[5,6])(C[6]C[6]H)(COS){1|C<4>,2|C<3>,2|H<1>}	S(CC[6]O)(CH3)	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	3:2:3:	3:4:	C[6]-3:S-2:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(SC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COS)	S(CC[6]O)(CH3)	C(C[6]C[6]O[6])(SC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(COS){1|C<4>,2|C<3>,2|H<1>}	S(CC[6]O)(CH3)	114.5680	0.000	1	114.5680	0.000	1	114.5680	0.000	1	114.5680	0.000	1	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	3:3:3:	3:4:	C[6]-3:S-2:S-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS)	S(CC[6]S)(CCHH)	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS){1|C<4>,4|H<1>}	S(CC[6]S)(CCHH)	117.1278	1.100	5	117.1278	1.211	5	117.1278	1.211	5	117.1278	1.211	5	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	3:3:3:	4:3:	C[6]-3:S-2:S-1:	C[6]-3:C[6]-3:C-3:	C-4:C-3:	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS)	S(CC[6a]HH)(CC[6]S)	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS){1|C<4>,4|H<1>}	S(CC[6a]HH)(CC[6]S)	117.6083	0.656	3	117.6083	0.430	3	117.6083	0.430	3	117.3995	0.461	4	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	3:3:3:	4:3:	C[6]-3:S-2:S-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C-3:	C(C[6]C[6]2)(SC[6])(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS)	S(C[6]C[6]O[6]H)(CC[6]S)	C(C[6]C[6]2)(SC[6])(S)	C[6](C[6]C[6]N)(C[6]C[6]O)(CSS){1|C<4>,4|H<1>}	S(C[6]C[6]O[6]H)(CC[6]S)	116.7730	0.000	1	116.7730	0.000	1	116.7730	0.000	1	117.3995	0.461	4	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	4:3:3:	3:4:	C[6]-3:S-2:O-1:	C[4,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[4,6]C[6])(SC)(O)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[5,6]H)(COS)	S(CC[6]O)(CCHH)	C(C[6]C[4,6]C[6])(SC)(O)	C[6](C[4,6]C[4,6]C[4]O)(C[6]C[5,6]H)(COS){1|O<2>,2|H<1>,4|C<4>}	S(CC[6]O)(CCHH)	114.9090	1.014	2	114.9090	1.028	2	114.9090	1.028	2	114.8383	3.310	4	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	4:3:3:	3:4:	C[6]-3:S-2:S-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]N[6])(CSS)	S(CC[6]S)(CH3)	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]N[6])(CSS){6|C<3>}	S(CC[6]S)(CH3)	112.6600	0.000	1	112.6600	0.000	1	114.7675	8.883	2	114.8383	3.310	4	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:1:	4:3:3:	3:4:	C[6]-3:S-2:S-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a]N[6])(CSS)	S(CC[6]S)(CH3)	C(C[6]C[6]2)(SC)(S)	C[6](C[6]C[6a]N[6]H)(C[6]C[5a]N[6])(CSS){1|O<2>,2|H<1>,4|C<3>}	S(CC[6]S)(CH3)	116.8750	0.000	1	116.8750	0.000	1	114.7675	8.883	2	114.8383	3.310	4	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:2:	2:3:3:	3:4:	C[6]-3:C-2:S-2:	O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6])(CN)(SC)	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCS)	S(CC[6]C)(CH3)	C(C[6]C[6]O[6])(CN)(SC)	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCS){1|H<1>,2|C<3>}	S(CC[6]C)(CH3)	122.1790	0.000	1	122.1790	0.000	1	122.1790	0.000	1	122.1790	0.000	1	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:2:2:	3:3:3:	3:4:	C[6]-3:S-2:S-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(SC)2	C[6](C[6]C[6]H)(C[6]N[6]O)(CSS)	S(CC[6]S)(CCHH)	C(C[6]C[6]2)(SC)2	C[6](C[6]C[6]H)(C[6]N[6]O)(CSS){1|H<1>,2|C<3>}	S(CC[6]S)(CCHH)	121.2850	2.148	2	121.2850	4.615	2	121.2850	4.615	2	121.2850	4.615	2	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:3:2:	3:3:3:	3:4:	C[5]-3:C[6]-3:S-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]S)	S(CC[5]C[6])(CH3)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]S){1|H<1>,2|C<3>}	S(CC[5]C[6])(CH3)	118.7070	0.000	1	118.7070	0.000	1	118.7070	0.000	1	122.4494	7.692	5	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:3:2:	3:3:3:	3:4:	C[6]-3:N-3:S-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(NCH)(SC)	C[6](C[6]O[6]O)2(CNS)	S(CC[6]N)(CH3)	C(C[6]C[6]2)(NCH)(SC)	C[6](C[6]O[6]O)2(CNS){1|C<4>}	S(CC[6]N)(CH3)	123.7810	0.000	1	123.7810	0.000	1	124.4113	0.310	3	122.4494	7.692	5	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:3:2:	3:3:3:	3:4:	C[6]-3:N-3:S-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6]2)(NC[6a]H)(SC)	C[6](C[6]O[6]O)2(CNS)	S(CC[6]N)(CH3)	C(C[6]C[6]2)(NC[6a]H)(SC)	C[6](C[6]O[6]O)2(CNS){1|C<4>}	S(CC[6]N)(CH3)	124.7265	0.158	2	124.7265	0.025	2	124.4113	0.310	3	122.4494	7.692	5	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6]-3:S-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(SC)	C[6](C[6]O[6]O)2(CC[6a]S)	S(CC[6a]C[6])(CH3)	C(C[6a]C[6a]2)(C[6]C[6]2)(SC)	C[6](C[6]O[6]O)2(CC[6a]S){1|C<4>}	S(CC[6a]C[6])(CH3)	120.3060	0.000	1	120.3060	0.000	1	120.3060	0.000	1	122.4494	7.692	5	118.1360	11.773	24	118.1360	11.773	24
930	762	909	0:SP2_SP2_SP2	C	C[6]	S	3:3:2:	4:3:3:	3:3:	C[6]-3:C-3:S-2:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCS)	S(C[6a]N[6a]2)(CC[6]C)	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCS){1|C<3>,2|H<1>}	S(C[6a]N[6a]2)(CC[6]C)	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	118.1360	11.773	24	118.1360	11.773	24
930	762	921	0:SP2_SP2_SP3	C	C[6]	Se	3:3:2:	2:2:3:	3:2:	C[6a]-3:C[6]-3:Se-2:	Se[6]-2:Se[6]-2:C-3:	C-3:Se-2:	C(C[6a]C[6a]2)(C[6]Se[6]2)(SeSe)	C[6](Se[6]Se[6])(Se[6]C[6])(CC[6a]Se)	Se(CC[6a]C[6])(SeC[6])	C(C[6a]C[6a]2)(C[6]Se[6]2)(SeSe)	C[6](Se[6]Se[6])(Se[6]C[6])(CC[6a]Se){1|Se<2>,1|C<3>}	Se(CC[6a]C[6])(SeC[6])	117.0310	0.000	1	117.0310	0.000	1	117.0310	0.000	1	117.0310	0.000	1	117.0310	0.000	1	117.0310	0.000	1
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:1:1:	3:3:3:	3:	C[6]-3:Br-1:Br-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6])(Br)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6,6a]O)(CBr2)	Br(CC[6]Br)	C(C[6]C[6,6a]C[6])(Br)2	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6,6a]O)(CBr2){1|H<1>,4|C<3>}	Br(CC[6]Br)	125.0880	0.298	2	125.0880	0.089	2	125.0880	0.089	2	125.0880	0.089	2	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:1:1:	3:4:3:	3:	C[6]-3:Br-1:H-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]C[6])(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CBrH)	Br(CC[6]H)	C(C[6]C[6,6a]C[6])(Br)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CBrH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	Br(CC[6]H)	123.6430	0.809	5	123.6430	0.654	5	123.6430	0.654	5	123.6430	0.654	5	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:1:1:	4:3:3:	3:	C[6]-3:Br-1:H-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(Br)(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(CBrH)	Br(CC[6]H)	C(C[6]C[6]2)(Br)(H)	C[6](C[6]C[6]CH)(C[6]O[6]O)(CBrH){1|C<4>,2|H<1>}	Br(CC[6]H)	128.3020	0.453	2	128.3020	0.205	2	128.3020	0.205	2	128.3020	0.205	2	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:1:1:	4:4:3:	3:	C[6]-3:Br-1:Br-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(Br)2	C[6](C[6]C[6]HH)2(CBr2)	Br(CC[6]Br)	C(C[6]C[6]2)(Br)2	C[6](C[6]C[6]HH)2(CBr2){1|C<3>,4|H<1>}	Br(CC[6]Br)	124.1685	0.056	2	124.1685	0.003	2	124.1685	0.003	2	125.7302	3.390	4	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:1:1:	4:4:3:	3:	C[6]-3:Br-1:H-1:	C[5,5,6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[5,5,6]C[6])(Br)(H)	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(C[6]C[6]HH)(CBrH)	Br(CC[6]H)	C(C[6]C[5,5,6]C[6])(Br)(H)	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(C[6]C[6]HH)(CBrH){2|C<3>,3|C<4>,5|H<1>}	Br(CC[6]H)	127.2920	0.641	2	127.2920	0.410	2	127.2920	0.410	2	125.7302	3.390	4	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:2:1:	2:2:3:	3:	C[6]-3:C-2:Br-1:	C[6]-2:C[6]-2:C-3:	C-3:	C(C[6]C[6]2)(CC)(Br)	C[6](C[6]C[6])2(CBrC)	Br(CC[6]C)	C(C[6]C[6]2)(CC)(Br)	C[6](C[6]C[6])2(CBrC){1|C<3>}	Br(CC[6]C)	116.8340	0.096	2	116.8340	0.009	2	116.8340	0.009	2	116.8340	0.009	2	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:3:1:	3:3:3:	3:	C[5]-3:C[6]-3:Br-1:	N[6]-3:C[6]-3:C-3:	C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Br)	Br(CC[5]C[6])	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC[5]Br){1|H<1>,2|C<3>}	Br(CC[5]C[6])	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	115.0778	7.274	5	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:3:1:	3:3:3:	3:	C[6]-3:C-3:Br-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC[6a]Br)(Br)	C[6](C[6]C[6]H)(C[6]N[6]H)(CBrC)	Br(CC[6]C)	C(C[6]C[6]2)(CC[6a]Br)(Br)	C[6](C[6]C[6]H)(C[6]N[6]H)(CBrC){1|C<3>,2|H<1>}	Br(CC[6]C)	112.8250	0.000	2	112.8250	0.000	2	113.2667	0.585	3	115.0778	7.274	5	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:3:1:	3:3:3:	3:	C[6]-3:C-3:Br-1:	C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC[6a]H)(Br)	C[6](C[6]C[6]H)2(CBrC)	Br(CC[6]C)	C(C[6]C[6]2)(CC[6a]H)(Br)	C[6](C[6]C[6]H)2(CBrC){1|N<3>,2|H<1>}	Br(CC[6]C)	114.1500	0.000	1	114.1500	0.000	1	113.2667	0.585	3	115.0778	7.274	5	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:3:1:	3:3:3:	3:	C[6]-3:C[6a]-3:Br-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:	C(C[6]C[6,6a]2)(C[6a]C[6a]2)(Br)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6a]Br)	Br(CC[6a]C[6])	C(C[6]C[6,6a]2)(C[6a]C[6a]2)(Br)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6a]Br){1|S<2>,2|O<2>,4|C<3>}	Br(CC[6a]C[6])	119.0840	0.000	1	119.0840	0.000	1	119.0840	0.000	1	115.0778	7.274	5	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:3:1:	4:3:3:	3:	C[6]-3:C-3:Br-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(CC[6a]2)(Br)	C[6](C[6]O[6]CC)(C[6]C[6]C)(CBrC)	Br(CC[6]C)	C(C[6]C[6]2)(CC[6a]2)(Br)	C[6](C[6]O[6]CC)(C[6]C[6]C)(CBrC){1|C<4>,2|H<1>}	Br(CC[6]C)	111.0910	0.000	1	111.0910	0.000	1	117.2290	75.350	2	117.2290	75.350	2	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:3:1:	4:3:3:	3:	C[6]-3:C-3:Br-1:	C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6]2)(COO)(Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CBrC)	Br(CC[6]C)	C(C[6]C[6]2)(COO)(Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CBrC){1|C<3>,1|N<3>,3|H<1>}	Br(CC[6]C)	123.3670	0.000	1	123.3670	0.000	1	117.2290	75.350	2	117.2290	75.350	2	121.3724	28.095	23	121.3724	28.095	23
930	762	924	0:SP2_SP-NON_SP2	C	C[6]	Br	3:3:1:	4:4:3:	3:	C[6a]-3:C[6]-3:Br-1:	C[6]-4:C[6]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(Br)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CC[6a]Br)	Br(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2)(Br)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CC[6a]Br){1|C<4>,2|C<3>,2|H<1>}	Br(CC[6a]C[6])	120.1350	0.000	1	120.1350	0.000	1	120.1350	0.000	1	120.1350	0.000	1	121.3724	28.095	23	121.3724	28.095	23
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:2:2:	C[6,6]-3:C-3:H-1:	C[4x6]-4:C[6,6]-3:C-3:	C-3:O-2:O-2:	C(C[6,6]C[4x6]C[6,6])(COO)(H)	C[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[6,6]C[3x6]H)(CCH)	C(CC[6,6]H)(OC)2	C(C[6,6]C[4x6]C[6,6])(COO)(H)	C[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[6,6]C[3x6]H)(CCH){2|C<3>,3|C<4>,3|H<1>}	C(CC[6,6]H)(OC)2	124.4580	0.000	1	124.4580	0.000	1	124.4580	0.000	1	124.4580	0.000	1	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:3:1:	C[6,6]-3:C-3:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-3:H-1:	C(C[6,6]C[3x6]C[6,6])(CCH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]H)(CCH)	C(CC[6,6]H)(COO)(H)	C(C[6,6]C[3x6]C[6,6])(CCH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]H)(CCH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C(CC[6,6]H)(COO)(H)	127.3690	0.000	1	127.3690	0.000	1	126.9590	0.336	2	127.7264	1.342	5	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:3:1:	C[6,6]-3:C-3:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-3:H-1:	C(C[6,6]C[3x6]C[6,6])(CCH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CCH)	C(CC[6,6]H)(CC[6a]H)(H)	C(C[6,6]C[3x6]C[6,6])(CCH)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CCH){2|C<2>,2|C<4>,3|H<1>}	C(CC[6,6]H)(CC[6a]H)(H)	126.5490	0.000	1	126.5490	0.000	1	126.9590	0.336	2	127.7264	1.342	5	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:3:1:	C[6,6]-3:C-3:H-1:	C[4,6,6]-4:C[6,6]-3:C-3:	C-3:C-3:H-1:	C(C[6,6]C[4,6,6]C[6,6])(CCH)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CCH)	C(CC[6,6]H)(CHH)(H)	C(C[6,6]C[4,6,6]C[6,6])(CCH)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CCH){3|C<4>,4|H<1>}	C(CC[6,6]H)(CHH)(H)	129.3260	0.000	1	129.3260	0.000	1	129.3260	0.000	1	127.7264	1.342	5	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:3:1:	C[6,6]-3:C-3:H-1:	C[5,3x6]-4:C[6,6]-3:C-3:	C-3:C-3:H-1:	C(C[6,6]C[5,3x6]C[6,6])(CCH)(H)	C[6,6](C[5,3x6]C[5,3x6]C[5,6,6]H)(C[6,6]C[3x6]H)(CCH)	C(CC[6,6]H)(COO)(H)	C(C[6,6]C[5,3x6]C[6,6])(CCH)(H)	C[6,6](C[5,3x6]C[5,3x6]C[5,6,6]H)(C[6,6]C[3x6]H)(CCH){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(CC[6,6]H)(COO)(H)	128.4980	0.000	1	128.4980	0.000	1	127.6940	1.293	2	127.7264	1.342	5	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:3:1:	C[6,6]-3:C-3:H-1:	C[5,3x6]-4:C[6,6]-3:C-3:	C-3:C-3:H-1:	C(C[6,6]C[5,3x6]C[6,6])(CCH)(H)	C[6,6](C[5,3x6]C[5,6,6]2H)(C[6,6]C[3x6]H)(CCH)	C(CC[6,6]H)(COO)(H)	C(C[6,6]C[5,3x6]C[6,6])(CCH)(H)	C[6,6](C[5,3x6]C[5,6,6]2H)(C[6,6]C[3x6]H)(CCH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C(CC[6,6]H)(COO)(H)	126.8900	0.000	1	126.8900	0.000	1	127.6940	1.293	2	127.7264	1.342	5	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:3:3:	C[6,6]-3:C-3:O-1:	C[4x6]-4:C[6,6]-3:C-3:	C-3:C-3:C-3:	C(C[6,6]C[4x6]C[6,6])(CCC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]C)(CCO)	C(CC[6,6]O)(CCO)2	C(C[6,6]C[4x6]C[6,6])(CCC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]C)(CCO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(CC[6,6]O)(CCO)2	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:4:3:	C[6,6]-3:C-3:H-1:	C[3x6]-4:C[6,6]-3:C-3:	C-3:C-4:C-3:	C(C[6,6]C[3x6]C[6,6])(CCC)(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[4x6]C)(CCH)	C(CC[6,6]H)(CCCH)(CCO)	C(C[6,6]C[3x6]C[6,6])(CCC)(H)	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[4x6]C)(CCH){1|C<3>,1|O<1>,2|C<4>}	C(CC[6,6]H)(CCCH)(CCO)	129.0770	0.000	1	129.0770	0.000	1	129.0770	0.000	1	129.3465	0.145	2	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:3:3:	3:4:3:	C[6,6]-3:C-3:H-1:	C[4,6,6]-4:C[6,6]-3:C-3:	C-3:C-4:C-3:	C(C[6,6]C[4,6,6]C[6,6])(CCC)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CCH)	C(CC[6,6]H)(CH3)(CHH)	C(C[6,6]C[4,6,6]C[6,6])(CCC)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CCH){3|C<4>,4|H<1>}	C(CC[6,6]H)(CH3)(CHH)	129.6160	0.000	1	129.6160	0.000	1	129.6160	0.000	1	129.3465	0.145	2	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:4:3:	3:1:1:	C[6,6]-3:C-3:H-1:	C[3x6]-4:C[6,6]-4:C-3:	C-3:H-1:O-1:	C(C[6,6]C[3x6]C[6,6])(CHO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCH)	C(CC[6,6]H)(H)(O)	C(C[6,6]C[3x6]C[6,6])(CHO)(H)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCH){1|C<3>,2|C<4>,4|H<1>}	C(CC[6,6]H)(H)(O)	124.4325	1.392	2	124.4325	1.938	2	124.4325	1.938	2	124.4325	1.938	2	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:4:3:	3:2:1:	C[6,6]-3:C-3:H-1:	C[3x6]-4:C[3x6]-4:C-3:	C-3:O-2:O-1:	C(C[6,6]C[3x6]2)(COO)(H)	C[6,6](C[3x6]C[5x6]O[6]O)(C[3x6]C[6,6]2H)(CCH)	C(CC[6,6]H)(OC)(O)	C(C[6,6]C[3x6]2)(COO)(H)	C[6,6](C[3x6]C[5x6]O[6]O)(C[3x6]C[6,6]2H)(CCH){2|C<3>,2|C<4>,2|H<1>}	C(CC[6,6]H)(OC)(O)	125.6450	0.000	1	125.6450	0.000	1	125.6450	0.000	1	125.6450	0.000	1	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:1:	4:4:3:	3:3:1:	C[6,6]-3:C-3:H-1:	C[5,6,6]-4:C[3x6]-4:C-3:	C-3:C-3:H-1:	C(C[6,6]C[5,6,6]C[3x6])(CCH)(H)	C[6,6](C[5,6,6]C[5,6a]C[5,6]C[6])(C[3x6]C[6,6]2H)(CCH)	C(CC[6,6]H)(CC[5]C)(H)	C(C[6,6]C[5,6,6]C[3x6])(CCH)(H)	C[6,6](C[5,6,6]C[5,6a]C[5,6]C[6])(C[3x6]C[6,6]2H)(CCH){1|N<2>,2|C<3>,3|C<4>,5|H<1>}	C(CC[6,6]H)(CC[5]C)(H)	125.4630	0.727	2	125.4630	0.528	2	125.4630	0.528	2	125.4630	0.528	2	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:3:	4:4:3:	3:2:1:	C[6,6]-3:C-3:C-3:	C[3x6]-4:C[3x6]-4:C-3:	C-3:O-2:O-1:	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	C[6,6](C[3x6]C[6,6]2H)2(CCC)	C(CC[6,6]C)(OC)(O)	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	C[6,6](C[3x6]C[6,6]2H)2(CCC){2|C<4>,8|H<1>}	C(CC[6,6]C)(OC)(O)	121.3065	2.033	4	121.3065	4.132	4	121.3065	4.132	4	121.3065	4.132	4	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:3:	4:4:3:	3:3:1:	C[6,6]-3:C-3:C-3:	C[3x6]-4:C[3x6]-4:C-3:	C[6a]-3:C-3:O-1:	C(C[6,6]C[3x6]2)(CC[6a]N)(CC[6a]O)	C[6,6](C[3x6]C[6,6]2H)2(CCC)	C(C[6a]C[6a]2)(CC[6,6]C)(O)	C(C[6,6]C[3x6]2)(CC[6a]N)(CC[6a]O)	C[6,6](C[3x6]C[6,6]2H)2(CCC){2|C<4>,8|H<1>}	C(C[6a]C[6a]2)(CC[6,6]C)(O)	121.7350	0.000	1	121.7350	0.000	1	121.4295	0.187	2	121.4295	0.187	2	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:3:	4:4:3:	3:3:1:	C[6,6]-3:C-3:C-3:	C[3x6]-4:C[3x6]-4:C-3:	C[6a]-3:C-3:O-1:	C(C[6,6]C[3x6]2)(CC[6a]O)2	C[6,6](C[3x6]C[6,6]2H)2(CCC)	C(C[6a]C[6a]2)(CC[6,6]C)(O)	C(C[6,6]C[3x6]2)(CC[6a]O)2	C[6,6](C[3x6]C[6,6]2H)2(CCC){2|C<4>,8|H<1>}	C(C[6a]C[6a]2)(CC[6,6]C)(O)	121.1240	0.000	1	121.1240	0.000	1	121.4295	0.187	2	121.4295	0.187	2	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:3:	4:4:3:	3:3:2:	C[6,6]-3:C-3:C-3:	C[3x6]-4:C[3x6]-4:C-3:	C[6a]-3:C-3:N-2:	C(C[6,6]C[3x6]2)(CC[6a]N)(CC[6a]O)	C[6,6](C[3x6]C[6,6]2H)2(CCC)	C(C[6a]C[6a]2)(CC[6,6]C)(NH)	C(C[6,6]C[3x6]2)(CC[6a]N)(CC[6a]O)	C[6,6](C[3x6]C[6,6]2H)2(CCC){2|C<4>,8|H<1>}	C(C[6a]C[6a]2)(CC[6,6]C)(NH)	124.5710	0.000	1	124.5710	0.000	1	124.5710	0.000	1	124.5710	0.000	1	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6,6]	C	3:3:3:	4:4:3:	3:3:3:	C[6,6]-3:C-3:C-3:	C[3x6]-4:C[3x6]-4:C-3:	C[6,6]-3:C-3:C-3:	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	C[6,6](C[3x6]C[6,6]2H)2(CCC)	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	C[6,6](C[3x6]C[6,6]2H)2(CCC){2|C<4>,8|H<1>}	C(C[6,6]C[3x6]2)(CC[6,6]C)(COO)	124.8225	0.347	4	124.8225	0.120	4	124.8225	0.120	4	124.8225	0.120	4	124.7240	8.872	25	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:2:3:	3:2:1:	C[6]-3:C-3:O-1:	C[6]-2:C[6]-2:C-3:	C-3:C-2:C-1:	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[6])2(CCO)	C(CC[6]O)(CS)(C)	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[6])2(CCO){1|C<2>}	C(CC[6]O)(CS)(C)	121.7420	0.000	1	121.7420	0.000	1	121.7420	0.000	1	121.7420	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-2:C[6]-2:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6])2(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6])2(CCH){1|N<2>,2|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	125.8465	0.395	2	125.8465	0.156	2	125.8465	0.156	2	125.6187	0.234	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:2:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-2:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]N[6]O[6])(CCH)(H)	C[6](N[6]C[6,6])(O[6]B[6])(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]N[6]O[6])(CCH)(H)	C[6](N[6]C[6,6])(O[6]B[6])(CCH){1|C<3>,1|N<3>,2|F<1>}	C(CC[6]H)(CCH)(H)	125.1630	0.000	1	125.1630	0.000	1	125.1630	0.000	1	125.6187	0.234	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:3:3:	3:2:1:	C[6]-3:C-3:H-1:	S[6]-2:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]N[6]S[6])(COO)(H)	C[6](S[6]C[6,6a])(N[6]C[6]S)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]N[6]S[6])(COO)(H)	C[6](S[6]C[6,6a])(N[6]C[6]S)(CCH){1|H<1>,3|C<3>}	C(CC[6]H)(OC)(O)	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:3:3:	3:3:1:	C[6]-3:C-3:H-1:	O[6]-2:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](O[6]C[6,6])(C[6]C[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](O[6]C[6,6])(C[6]C[6]C)(CCH){1|O<2>,4|C<4>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.4665	0.870	2	125.4665	0.758	2	124.8630	1.471	3	124.8630	1.471	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:3:3:	3:3:1:	C[6]-3:C-3:H-1:	O[6]-2:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](O[6]C[6,6a])(C[6]C[6]H)(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	123.6560	0.000	1	123.6560	0.000	1	124.8630	1.471	3	124.8630	1.471	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:4:3:	3:2:1:	C[6]-3:C-3:H-1:	O[6]-2:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[5a,6])(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[5a,6])(C[6]C[6]HH)(CCH){1|H<1>,1|N<2>,2|C<3>}	C(CC[6]H)(OC)(O)	124.3350	0.000	1	124.9215	0.782	6	124.7769	0.798	7	124.7769	0.798	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:4:3:	3:2:1:	C[6]-3:C-3:H-1:	O[6]-2:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[5a,6])(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[5a,6])(C[6]C[6]HH)(CCH){1|H<1>,1|N<3>,2|C<3>}	C(CC[6]H)(OC)(O)	125.5867	0.698	3	124.9215	0.782	6	124.7769	0.798	7	124.7769	0.798	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:4:3:	3:2:1:	C[6]-3:C-3:H-1:	O[6]-2:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[5a,6])(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[5a,6])(C[6]C[6]HH)(CCH){1|H<1>,1|S<2>,2|C<3>}	C(CC[6]H)(OC)(O)	124.2170	0.522	2	124.9215	0.782	6	124.7769	0.798	7	124.7769	0.798	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:4:3:	3:2:1:	C[6]-3:C-3:H-1:	O[6]-2:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC[6a])(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCH){1|H<1>,3|C<3>}	C(CC[6]H)(OC[6a])(O)	123.9090	0.000	1	123.9090	0.000	1	124.7769	0.798	7	124.7769	0.798	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	2:4:3:	3:3:1:	C[6]-3:C-3:H-1:	O[6]-2:C[6]-4:C-3:	C-3:N-3:O-1:	C(C[6]C[6]O[6])(CNO)(H)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(CCH)	C(CC[6]H)(NCC)(O)	C(C[6]C[6]O[6])(CNO)(H)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(CCH){2|C<3>}	C(CC[6]H)(NCC)(O)	126.1910	0.000	1	126.1910	0.000	1	126.1910	0.000	1	126.1910	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]O[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]O[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]H)(OC)(O)	125.7370	0.000	1	125.7370	0.000	1	125.7370	0.000	1	124.7032	2.740	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6a]C[6])(O[6]C[6,6a])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6a]C[6])(O[6]C[6,6a])(CCH){1|H<1>,4|C<3>}	C(CC[6]H)(OC)(O)	126.4810	0.000	1	126.4810	0.000	1	126.4810	0.000	1	124.7032	2.740	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:2:1:	C[6]-3:C-3:H-1:	N[6]-3:S[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]N[6]S[6])(COO)(H)	C[6](N[6]C[6]H)(S[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]N[6]S[6])(COO)(H)	C[6](N[6]C[6]H)(S[6]C[6])(CCH){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]H)(OC)(O)	123.2975	0.197	2	123.2975	0.039	2	123.2975	0.039	2	124.7032	2.740	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]O[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6,6a]O[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	C(CC[6]H)(CCH)(H)	121.8270	0.000	1	121.5000	0.214	2	121.5000	0.214	2	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]O[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6,6a]O[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH){1|O<1>,1|O<2>,2|F<1>,2|N<3>}	C(CC[6]H)(CCH)(H)	121.1730	0.000	1	121.5000	0.214	2	121.5000	0.214	2	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]O[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH)	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]O[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	122.2450	0.000	1	122.2450	0.000	1	121.1725	0.821	4	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]O[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]O[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	121.0185	0.825	2	120.8150	0.465	3	121.1725	0.821	4	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:O[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]O[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]O[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CCH){1|H<1>,2|C<3>,3|O<2>}	C(C[6a]C[6a]2)(CC[6]H)(H)	120.4080	0.000	1	120.8150	0.465	3	121.1725	0.821	4	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:S[6]-2:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CCH)	C(C[5]C[5]2)(CC[6]H)(H)	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CCH){1|H<1>,4|C<3>}	C(C[5]C[5]2)(CC[6]H)(H)	126.1320	0.000	1	126.1320	0.000	1	124.6707	2.136	3	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:S[6]-2:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[6])(CCH)	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[6])(CCH){5|C<3>}	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	124.6710	0.000	1	124.6710	0.000	1	124.6707	2.136	3	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:S[6]-2:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[6])(CCH)	C(C[5]C[5]2)(CC[6]H)(H)	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[6])(CCH){5|C<3>}	C(C[5]C[5]2)(CC[6]H)(H)	123.2090	0.000	1	123.2090	0.000	1	124.6707	2.136	3	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:S[6]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6,6a]S[6])(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6,6a]S[6])(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6])(CCH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	124.3340	0.000	1	124.3340	0.000	1	124.3340	0.000	1	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6])(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.3650	1.157	2	125.3650	1.338	2	124.9766	0.749	5	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]N[6]H)(N[6]C[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]N[6]H)(N[6]C[6])(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.5770	0.000	1	124.7177	0.577	3	124.9766	0.749	5	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]N[6]H)(N[6]C[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]N[6]H)(N[6]C[6])(CCH){1|Cu<5>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.2880	0.215	2	124.7177	0.577	3	124.9766	0.749	5	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6,6]H)(O[6]C[6])(CCH)	C(CC[6]H)(CCO)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6,6]H)(O[6]C[6])(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]H)(CCO)(H)	126.3025	0.036	2	126.3025	0.001	2	126.3170	2.334	8	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]H)(O[6]B[6])(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]H)(O[6]B[6])(CCH){1|C<3>,1|O<2>,2|F<1>}	C(CC[6]H)(CCH)(H)	123.3590	0.000	1	123.3590	0.000	1	126.3170	2.334	8	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH)	C(CC[5]H)(CC[6]H)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH){1|C<4>,2|C<3>}	C(CC[5]H)(CC[6]H)(H)	126.2250	0.000	1	126.2250	0.000	1	126.3170	2.334	8	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH)	C(CC[6]H)(CHN)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]H)(CHN)(H)	127.0867	1.318	4	127.0867	1.736	4	126.3170	2.334	8	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]O[6])(CC[5a]H)(H)	C[6](C[6]C[6]H)(O[6]B[6])(CCH)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C(C[6]C[6]O[6])(CC[5a]H)(H)	C[6](C[6]C[6]H)(O[6]B[6])(CCH){1|C<3>,1|O<2>,2|F<1>}	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	121.8715	0.220	2	121.8715	0.048	2	123.1072	2.087	4	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]O[6])(CC[5a]H)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C(C[6]C[6]O[6])(CC[5a]H)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH){3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	124.3430	0.321	2	124.3430	0.103	2	123.1072	2.087	4	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(O[6]B[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(O[6]B[6])(CCH){1|C<3>,1|O<2>,2|F<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	122.3190	0.000	1	122.3190	0.000	1	124.8072	2.077	5	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]O[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.4292	0.436	4	125.4292	0.190	4	124.8072	2.077	5	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:S[6]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]S[6])(CC[6a]O)(H)	C[6](C[6]C[6a]N[6])(S[6]C[5a,6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]S[6])(CC[6a]O)(H)	C[6](C[6]C[6a]N[6])(S[6]C[5a,6])(CCH){1|N<2>,1|N<3>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	124.1550	0.000	1	124.1550	0.000	1	124.1550	0.000	1	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:H-1:	N[5a,6]-3:S[6]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6]N[5a,6]S[6])(CC[6a]O)(H)	C[6](N[5a,6]C[5a,6]N[5a])(S[6]C[6,6a])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]N[5a,6]S[6])(CC[6a]O)(H)	C[6](N[5a,6]C[5a,6]N[5a])(S[6]C[6,6a])(CCH){4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	123.9110	0.075	2	123.9110	0.006	2	123.9110	0.006	2	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CCO)	C(CC[6a]O)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)(C[6]C[6])(CCO){1|C<3>,2|H<1>}	C(CC[6a]O)(CC[6]O)(H)	121.8810	0.000	1	121.8810	0.000	1	121.8810	0.000	1	124.2161	4.109	36	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:3:3:	C[6]-3:C-3:O-1:	C[6]-3:O[6]-2:C-3:	C-3:C-3:C-3:	C(C[6]C[6]O[6])(CCC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CCO)	C(CC[6a]H)(CC[6]O)(COO)	C(C[6]C[6]O[6])(CCC)(O)	C[6](C[6]C[6]H)(O[6]C[6])(CCO){1|C<4>,4|H<1>}	C(CC[6a]H)(CC[6]O)(COO)	116.0720	0.000	1	116.0720	0.000	1	116.0720	0.000	1	116.0720	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6,6]H)(O[6]C[6])(CCH)	C(CC[6]H)(CCCO)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6,6]H)(O[6]C[6])(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]H)(CCCO)(H)	124.9795	1.227	2	124.9795	1.505	2	125.1865	0.568	4	125.1865	0.568	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:2:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-3:O[6]-2:C-3:	C-3:C-4:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6,6]H)(O[6]C[6])(CCH)	C(CC[6]H)(CH3)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6,6]H)(O[6]C[6])(CCH){1|H<1>,2|C<3>}	C(CC[6]H)(CH3)(H)	125.3935	0.166	2	125.3935	0.028	2	125.1865	0.568	4	125.1865	0.568	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6a]C[6])(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6,6a]C[6])(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]H)(H)2	128.7140	0.000	1	128.7140	0.000	1	127.5805	2.570	2	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6a]C[6])(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6,6a]C[6])(CHH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){2|Co<5>,1|C<4>,1|H<1>,2|C<3>}	C(CC[6]H)(H)2	126.4470	0.000	1	126.4470	0.000	1	127.5805	2.570	2	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(CCH){2|C<4>,3|H<1>}	C(CC[6]H)(H)2	127.4130	0.000	1	127.4130	0.000	1	124.8984	12.891	10	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(CC[6]H)(H)2	124.6190	3.691	9	124.6190	13.625	9	124.8984	12.891	10	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(CHH)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]N[6])(CHH)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(H)2	127.0640	0.000	1	127.0640	0.000	1	124.8310	9.973	2	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(CHH)(H)	C[6](C[6]C[6]H)(N[6]C[6]B)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]N[6])(CHH)(H)	C[6](C[6]C[6]H)(N[6]C[6]B)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(H)2	122.5980	0.000	1	122.5980	0.000	1	124.8310	9.973	2	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(CHH)(H)	C[6](N[6]B[6]C[6])(C[6]C[6]H)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]N[6])(CHH)(H)	C[6](N[6]B[6]C[6])(C[6]C[6]H)(CCH){3|C<3>,3|H<1>}	C(CC[6]H)(H)2	124.3460	0.000	1	124.3460	0.000	1	124.3460	0.000	1	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:1:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO)	C(CC[6]O)(H)2	C(C[6]C[6]2)(CHH)(O)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]C)(CCO){1|H<1>,4|C<3>}	C(CC[6]O)(H)2	116.4840	0.000	1	116.4840	0.000	1	116.4840	0.000	1	124.6648	14.213	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:F-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]N[6])(COO)(F)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(CCF)	C(CC[6]F)(OC)(O)	C(C[6]C[6,6a]N[6])(COO)(F)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]H)(CCF){1|H<1>,4|C<3>}	C(CC[6]F)(OC)(O)	113.8310	0.000	1	113.8310	0.000	1	113.8310	0.000	1	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[5a,6]N[6])(COO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[5a,6]N[6])(COO)(H)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]H)(OC)(O)	125.4040	0.000	1	125.4040	0.000	1	125.4040	0.000	1	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){1|C<3>,1|C<4>,1|O<1>,2|O<2>}	C(CC[6]H)(OC)(O)	124.9730	0.000	1	126.4745	4.509	2	127.7350	7.021	3	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]H)(OC)(O)	127.9760	0.000	1	126.4745	4.509	2	127.7350	7.021	3	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CCH)	C(CC[6]H)(OH)(O)	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CCH){2|H<1>,3|C<3>}	C(CC[6]H)(OH)(O)	130.2560	0.000	1	130.2560	0.000	1	127.7350	7.021	3	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]N[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C[6a])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]N[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C[6a])(CCH){1|H<1>,6|C<3>}	C(CC[6]H)(OC)(O)	129.9240	5.958	2	129.9240	35.499	2	129.9240	35.499	2	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[6]C)(C[6]O[6]O)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[6]C)(C[6]O[6]O)(CCH){2|C<4>}	C(CC[6]H)(OC)(O)	125.3410	0.000	1	125.3410	0.000	1	125.3410	0.000	1	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(COO)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH){1|C<4>,2|C<3>}	C(CC[6]H)(OC)(O)	121.9745	0.698	2	121.9745	0.487	2	121.9773	0.244	3	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:2:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(COO)(H)	C[6](N[6]C[6,6a]H)(C[6]O[6]O)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)	C[6](N[6]C[6,6a]H)(C[6]O[6]O)(CCH){2|C<3>}	C(CC[6]H)(OC)(O)	121.9830	0.000	1	121.9830	0.000	1	121.9773	0.244	3	124.8692	27.321	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:Br-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:Br-1:	C(C[6]C[6]2)(CC[6a]Br)(Br)	C[6](C[6]C[6]H)(C[6]N[6]H)(CBrC)	C(C[6a]C[6a]2)(CC[6]Br)(Br)	C(C[6]C[6]2)(CC[6a]Br)(Br)	C[6](C[6]C[6]H)(C[6]N[6]H)(CBrC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]Br)(Br)	126.6080	0.000	2	126.6080	0.000	2	126.6080	0.000	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:Br-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(Br)	C[6](C[6]C[6]H)2(CBrC)	C(C[6a]C[6a]2)(CC[6]Br)(H)	C(C[6]C[6]2)(CC[6a]H)(Br)	C[6](C[6]C[6]H)2(CBrC){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]Br)(H)	122.7710	0.000	1	122.7710	0.000	1	122.7710	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-3:C-3:	C-3:C-3:O-1:	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]H)(CCH)	C(CC[6]H)(CCH)(O)	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(CC[6]H)(CCH)(O)	129.6650	0.000	1	128.9913	0.570	3	128.9913	0.570	3	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-3:C-3:	C-3:C-3:O-1:	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]H)(CCH)	C(CC[6]H)(CCH)(O)	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]H)(CCH){1|C<3>,2|H<1>,3|C<4>}	C(CC[6]H)(CCH)(O)	128.6545	0.678	2	128.9913	0.570	3	128.9913	0.570	3	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[5a,6]2)(CHN)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(CC[6]H)(NCC)(H)	C(C[6]C[5a,6]2)(CHN)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|C<4>,4|C<3>}	C(CC[6]H)(NCC)(H)	121.8130	0.000	1	123.3706	1.454	5	123.3706	1.454	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[5a,6]2)(CHN)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(CC[6]H)(NCC)(H)	C(C[6]C[5a,6]2)(CHN)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|H<1>,4|C<3>}	C(CC[6]H)(NCC)(H)	123.7600	0.963	4	123.3706	1.454	5	123.3706	1.454	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[5a,6]2)(CC[6a]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[5a,6]2)(CC[6a]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.6350	0.000	1	124.2186	2.759	5	124.2186	2.759	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[5a,6]2)(CC[6a]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[5a,6]2)(CC[6a]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|C<4>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	123.5605	2.972	2	124.2186	2.759	5	124.2186	2.759	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[5a,6]2)(CC[6a]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[5a,6]2)(CC[6a]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.6685	0.870	2	124.2186	2.759	5	124.2186	2.759	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	N[6]-3:C-3:H-1:	C(C[6]C[5a,6]2)(CN[6]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(N[6]C[6]2)(CC[6]H)(H)	C(C[6]C[5a,6]2)(CN[6]H)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|H<1>,4|C<3>}	C(N[6]C[6]2)(CC[6]H)(H)	126.5820	0.000	2	126.5820	0.000	2	126.5820	0.000	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[5a,6]C[6])(CCH)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]O)(CCH)	C(CC[6a]2)(CC[6]H)(H)	C(C[6]C[5a,6]C[6])(CCH)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]O)(CCH){1|H<1>,1|N<3>,3|C<3>}	C(CC[6a]2)(CC[6]H)(H)	125.6300	0.404	2	125.6300	0.164	2	125.6300	0.164	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[5a,6a]C[6,6a])(C[6]C[6]O)(CCH)	C(CC[6a]C)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[5a,6a]C[6,6a])(C[6]C[6]O)(CCH){1|H<1>,4|C<3>}	C(CC[6a]C)(CC[6]H)(H)	129.4220	0.000	1	129.4220	0.000	1	127.8376	4.792	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){1|N<3>,2|C<3>,2|H<1>}	C(CC[6]H)(CCH)(H)	126.3080	0.000	1	126.3080	0.000	1	127.8376	4.792	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[6a]H)(CC[6]H)(H)	130.8670	0.000	1	130.8670	0.000	1	127.8376	4.792	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]O)(CCH)	C(CC[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]O)(CCH){1|H<1>,4|C<3>}	C(CC[6a]2)(CC[6]H)(H)	126.2955	0.620	2	126.2955	0.385	2	127.8376	4.792	5	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C-3:N-3:O-1:	C(C[6]C[6,6a]C[6])(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH)	C(CC[6]H)(NCC)(O)	C(C[6]C[6,6a]C[6])(CNO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH){1|O<2>,2|C<3>,3|H<1>}	C(CC[6]H)(NCC)(O)	125.5350	0.000	1	125.5350	0.000	1	125.5350	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	124.8780	0.000	1	124.8780	0.000	1	124.8780	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CC[5a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(CC[5a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	124.3560	0.000	1	124.3560	0.000	1	124.3560	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(CC[6a]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.2475	0.830	4	124.2475	0.688	4	124.2475	0.688	4	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:N[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]N[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCH)	C(CC[6]H)(CCC)(H)	C(C[6]C[6,6a]N[6])(CCH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCH){2|H<1>,3|C<3>}	C(CC[6]H)(CCC)(H)	131.5360	0.000	1	131.5360	0.000	1	131.5360	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:N[6]-3:C-3:	C[5]-3:C-3:O-1:	C(C[6]C[6,6a]N[6])(CC[5]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CCH)	C(C[5]C[5]2)(CC[6]H)(O)	C(C[6]C[6,6a]N[6])(CC[5]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]2)(CC[6]H)(O)	124.7390	0.000	1	124.7390	0.000	1	124.7390	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:N[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6,6a]N[6])(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6,6a]N[6])(CC[6a]O)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CCH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	131.9150	2.118	3	131.9150	4.488	3	131.9150	4.488	3	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCH)	C(CC[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CCH){1|O<2>,2|C<3>}	C(CC[6a]2)(CC[6]H)(H)	125.3620	0.000	1	125.3620	0.000	1	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]C)(C[6]N[6]O)(CCH)	C(CC[5a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]C)(C[6]N[6]O)(CCH){1|C<2>,1|C<3>,1|C<4>}	C(CC[5a]H)(CC[6]H)(H)	130.1710	0.000	1	130.1710	0.000	1	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|H<1>,1|N<3>}	C(CC[6]H)(CCH)(H)	126.6780	0.000	1	126.6780	0.000	1	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(CC[6]H)(COO)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]H)(COO)(H)	126.4030	0.000	1	127.4326	0.405	5	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(CC[6]H)(COO)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Co<6>,1|C<3>,1|H<1>}	C(CC[6]H)(COO)(H)	127.5310	0.322	2	127.4326	0.405	5	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(CC[6]H)(COO)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Zn<6>,1|C<3>,1|H<1>}	C(CC[6]H)(COO)(H)	127.8490	0.297	2	127.4326	0.405	5	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6]H)(CCH)(H)	124.3300	0.000	1	125.6034	0.784	5	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(CC[6]H)(CCH)(H)	125.9973	0.722	3	125.6034	0.784	5	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH){1|O<2>,2|C<4>}	C(CC[6]H)(CCH)(H)	125.6950	0.000	1	125.6034	0.784	5	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(COO)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(CC[6]H)(COO)(H)	125.5624	0.472	7	125.5624	0.222	7	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6a]O)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]O)(CC[6]H)(H)	130.4460	0.000	1	130.4460	0.000	1	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]O)2(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]O)2(CCH){1|C<4>,4|H<1>}	C(CC[6a]H)(CC[6]H)(H)	130.8340	0.000	1	130.8340	0.000	1	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]O)2(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]O)2(CCH){1|C<3>,2|C<4>}	C(CC[6]H)(CCH)(H)	128.8860	0.000	1	128.8860	0.000	1	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]O)2(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]O)2(CCH){1|C<3>,2|C<4>}	C(CC[6a]H)(CC[6]H)(H)	129.6250	0.000	1	129.5415	0.014	2	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]O)2(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]O)2(CCH){1|C<3>,2|H<1>}	C(CC[6a]H)(CC[6]H)(H)	129.4580	0.000	1	129.5415	0.014	2	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]O[6]O)2(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]O[6]O)2(CCH){1|C<4>}	C(CC[6a]H)(CC[6]H)(H)	129.3665	0.743	4	129.3665	0.553	4	127.3463	3.848	29	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:O-1:	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]O[6]O)2(CCH)	C(CC[6]H)(CCH)(O)	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]O[6]O)2(CCH){1|C<4>}	C(CC[6]H)(CCH)(O)	133.4700	0.000	2	133.4700	0.000	2	133.4700	0.000	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]2)(CHN)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]O)(CCH)	C(CC[6]H)(NCC)(H)	C(C[6]C[6]2)(CHN)(H)	C[6](C[6]C[6]Cl)(C[6]C[6]O)(CCH){1|Cl<1>,1|C<3>,1|O<1>}	C(CC[6]H)(NCC)(H)	127.7320	0.000	1	127.7320	0.000	1	127.7320	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH){1|C<3>,1|C<4>,1|N<3>}	C(C[5]C[5]N[5])(CC[6]H)(H)	127.6950	0.000	1	126.8023	1.009	3	126.0392	1.447	6	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH){1|C<3>,1|N<3>,1|O<2>}	C(C[5]C[5]N[5])(CC[6]H)(H)	125.7150	0.000	1	126.8023	1.009	3	126.0392	1.447	6	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH){1|C<3>,2|N<3>}	C(C[5]C[5]N[5])(CC[6]H)(H)	126.9970	0.000	1	126.8023	1.009	3	126.0392	1.447	6	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5]C[5]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH){1|O<2>,2|C<4>}	C(C[5]C[5]2)(CC[6]H)(H)	124.4550	0.000	1	124.4550	0.000	1	126.0392	1.447	6	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5]C[5]S[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[5]C[5]S[5])(CC[6]H)(H)	125.0900	0.000	1	125.0900	0.000	1	126.0392	1.447	6	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5]N[5]S[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,2|H<1>}	C(C[5]N[5]S[5])(CC[6]H)(H)	126.2830	0.000	1	126.2830	0.000	1	126.0392	1.447	6	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|O<2>,2|C<4>}	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	125.5980	0.000	1	125.5980	0.000	1	124.7970	0.994	14	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	124.8473	1.153	6	124.8473	1.328	6	124.7970	0.994	14	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	126.0890	0.000	1	126.0890	0.000	1	124.7970	0.994	14	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	124.3978	0.775	6	124.3978	0.600	6	124.7970	0.994	14	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Zn<4>,2|C<3>}	C(C[6]C[6]2)(CC[6]H)(H)	124.2120	0.092	2	124.2120	0.008	2	124.7701	4.777	148	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	124.7557	2.220	142	124.7557	4.931	142	124.7701	4.777	148	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6]C[6]N[6])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[6]C[6]N[6])(CC[6]H)(H)	125.0107	0.356	3	125.0107	0.127	3	124.7701	4.777	148	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]H)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]H)(CCH){1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	127.2080	0.000	1	127.2080	0.000	1	124.7701	4.777	148	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[5,6]H)(C[6]C[6]Br)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[5,6]H)(C[6]C[6]Br)(CCH){1|Pd<7>,1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.7110	1.409	2	126.7110	1.984	2	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH)	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	126.2660	0.000	1	126.2660	0.000	1	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	123.8230	0.575	5	124.1683	0.597	7	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH){1|Cr<9>,1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.0315	0.414	2	124.1683	0.597	7	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(CCH){1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	130.1280	0.000	1	130.1280	0.000	1	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.9820	0.000	1	125.8630	2.861	14	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Pd<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.6368	1.864	9	125.8630	2.861	14	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Zn<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.5923	1.417	4	125.8630	2.861	14	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Cd<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	125.5240	0.000	1	126.7566	1.694	7	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Co<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	126.4370	1.655	2	126.7566	1.694	7	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Mn<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	127.5660	1.819	2	126.7566	1.694	7	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCH){1|Ni<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	126.8830	1.027	2	126.7566	1.694	7	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	125.5220	0.649	4	125.5220	0.421	4	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(CC[6]H)(H)	125.1333	1.076	7	125.1333	1.158	7	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.7489	1.147	9	125.2360	4.285	210	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.1702	2.177	163	125.2360	4.285	210	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|P<4>,2|C<2>}	C(C[6a]C[6a]2)(CC[6]H)(H)	129.8840	0.000	1	125.2360	4.285	210	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH){3|N<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.2755	1.605	37	125.2360	4.285	210	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	125.8530	0.000	1	125.8530	0.000	1	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CCH){1|B<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.7350	0.000	1	125.7350	0.000	1	125.3237	3.996	255	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(H)	C[6](C[6]C[6,6]H)(N[6]C[6]H)(CCH)	C(CC[6]H)(CCC)(H)	C(C[6]C[6]N[6])(CCH)(H)	C[6](C[6]C[6,6]H)(N[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(CC[6]H)(CCC)(H)	125.4170	0.000	1	125.4170	0.000	1	126.4200	3.268	3	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(H)	C[6](C[6]C[6,6a]H)(N[6]C[6]C)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]N[6])(CCH)(H)	C[6](C[6]C[6,6a]H)(N[6]C[6]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]H)(CCH)(H)	128.5070	0.000	1	128.5070	0.000	1	126.4200	3.268	3	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]N[6])(CCH)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CCH)(H)	125.3360	0.000	1	125.3360	0.000	1	126.4200	3.268	3	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[5a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[5a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH){1|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	123.1090	0.069	2	123.1090	0.005	2	123.1090	0.005	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	123.3767	0.172	3	123.3767	0.030	3	124.5150	1.775	8	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH)	C(C[6]C[6]N[6])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6]C[6]N[6])(CC[6]H)(H)	124.7780	1.540	3	124.7780	2.371	3	124.5150	1.775	8	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCH)	C(C[6]C[6]N[6])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCH){1|C<3>,2|H<1>}	C(C[6]C[6]N[6])(CC[6]H)(H)	125.8280	0.290	2	125.8280	0.084	2	124.5150	1.775	8	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:Br-1:	C(C[6]C[6]N[6])(CC[6a]Br)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(Br)	C(C[6]C[6]N[6])(CC[6a]Br)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(Br)	132.4040	0.000	1	132.4040	0.000	1	132.4040	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]C)(N[6]C[6]H)(CCH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	134.3080	0.000	1	134.3080	0.000	1	123.4044	4.635	43	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	123.5575	1.102	19	123.0636	1.741	39	123.4044	4.635	43	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	122.0815	0.976	4	123.0636	1.741	39	123.4044	4.635	43	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	122.7225	1.439	16	123.0636	1.741	39	123.4044	4.635	43	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH)	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a,6a]2)(CC[6]H)(H)	125.6170	0.000	1	125.6170	0.000	1	123.4044	4.635	43	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	123.7930	0.000	1	123.7930	0.000	1	123.4044	4.635	43	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]N[6]H)(N[6]C[6]S)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]N[6]H)(N[6]C[6]S)(CCH){1|C<4>,1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	123.1930	0.000	1	123.1930	0.000	1	123.4044	4.635	43	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]H)(CCH){4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	122.9430	0.394	3	122.9430	0.155	3	122.9430	0.155	3	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6,6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]N[6,6]C[6])(CCH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]N[6,6]C[6])(CCH)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]H)(CCH)(H)	123.1720	0.000	1	123.1720	0.000	1	123.1720	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6,6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]N[6,6]C[6])(CC[6a]H)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]N[6,6]C[6])(CC[6a]H)(H)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]H)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	123.1220	0.830	2	123.1220	0.689	2	123.1220	0.689	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]N[6])(CCH)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(CC[6]H)(CCH)(H)	124.2050	0.000	1	124.2050	0.000	1	124.8605	0.859	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCH)	C(CC[6a]O)(CC[6]H)(H)	C(C[6]C[6]N[6])(CCH)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6a]O)(CC[6]H)(H)	125.5160	0.000	1	125.5160	0.000	1	124.8605	0.859	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-3:O-1:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH)	C(CC[6]H)(COO)(O)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(CC[6]H)(COO)(O)	122.0345	0.788	2	122.0345	0.622	2	122.0345	0.622	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]N[6])(CHN)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH)	C(CC[6]H)(NRuO)(H)	C(C[6]C[6]N[6])(CHN)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(NRuO)(H)	128.3850	0.000	1	128.3850	0.000	1	128.3850	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[5a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[5a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	124.2510	1.585	2	124.2510	2.513	2	124.2510	2.513	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH)	C(C[6]C[6]N[6])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6]H)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6]C[6]N[6])(CC[6]H)(H)	125.0900	0.000	1	125.0900	0.000	1	125.0900	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.6087	1.612	20	124.4133	2.461	24	124.9245	2.846	36	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH){1|N<3>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.0515	0.520	2	124.4133	2.461	24	124.9245	2.846	36	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	122.8205	0.911	2	124.4133	2.461	24	124.9245	2.846	36	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]Cd)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]Cd)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.3474	1.458	8	126.3474	2.126	8	124.9245	2.846	36	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.2090	1.192	2	124.2090	1.421	2	124.9245	2.846	36	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.5720	0.000	1	125.5720	0.000	1	124.9245	2.846	36	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.5960	0.000	1	126.5960	0.000	1	124.9245	2.846	36	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	122.7802	0.546	6	122.7802	0.298	6	122.8110	0.301	9	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]C)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	123.0700	0.000	1	123.0700	0.000	1	122.8110	0.301	9	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	123.4230	0.000	1	122.7740	0.842	2	122.8110	0.301	9	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	122.1250	0.000	1	122.7740	0.842	2	122.8110	0.301	9	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]N[6]2)(CC[6a]O)(H)	C[6](N[6]C[3]C[6])(N[6]C[6,6a]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]N[6]2)(CC[6a]O)(H)	C[6](N[6]C[3]C[6])(N[6]C[6,6a]H)(CCH){2|C<3>,2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(O)	123.0650	0.000	1	123.0650	0.000	1	123.0650	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO)	C(CC[6a]H)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO){2|C<3>}	C(CC[6a]H)(CC[6]O)(H)	124.1680	0.000	1	124.1680	0.000	1	119.6510	4.392	8	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO)	C(CC[6]O)(CHN)(H)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	C(CC[6]O)(CHN)(H)	116.7440	0.000	1	116.7440	0.000	1	119.6510	4.392	8	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO)	C(CC[6a]H)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO){1|C<3>,1|H<1>}	C(CC[6a]H)(CC[6]O)(H)	119.5370	0.000	1	119.3827	0.292	6	119.6510	4.392	8	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO)	C(CC[6a]H)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	C(CC[6a]H)(CC[6]O)(H)	119.3518	0.598	5	119.3827	0.292	6	119.6510	4.392	8	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:O-1:	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CC[6]O)(O)	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO){1|Br<1>,1|C<2>,1|H<1>}	C(C[6]C[6]2)(CC[6]O)(O)	119.1830	0.000	1	119.7110	0.558	2	119.7110	0.558	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:O-1:	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO)	C(C[6]C[6]2)(CC[6]O)(O)	C(C[6]C[6]2)(CC[6]O)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCO){1|Br<1>,1|C<3>,1|H<1>}	C(C[6]C[6]2)(CC[6]O)(O)	120.2390	0.000	1	119.7110	0.558	2	119.7110	0.558	2	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:1:	C[6]-3:C-3:O-1:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO)	C(CC[6]O)(CPdN)(H)	C(C[6]C[6]N[6])(CCH)(O)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCO){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]O)(CPdN)(H)	121.7180	0.000	1	121.7180	0.000	1	121.7180	0.000	1	125.0344	5.625	620	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[6]C[5a,6]2)(CC[6a]C)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(CC)	C(C[6]C[5a,6]2)(CC[6a]C)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(CC)	127.0320	0.059	2	127.0320	0.004	2	127.0320	0.004	2	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:C-2:	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(COO)(CN)	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]H)2(CCH){1|C<2>,2|H<1>}	C(CC[6]H)(COO)(CN)	132.7540	0.000	1	132.7540	0.000	1	132.7540	0.000	1	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:O-2:	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]N[6]O)2(CCH)	C(CC[6]H)(CCH)(OH)	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]N[6]O)2(CCH){1|C<3>,2|C<4>}	C(CC[6]H)(CCH)(OH)	134.4267	1.003	4	134.4267	1.006	4	133.8578	0.728	9	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:O-2:	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]O[6]O)2(CCH)	C(CC[6]H)(CCH)(OH)	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]O[6]O)2(CCH){1|C<4>}	C(CC[6]H)(CCH)(OH)	133.4026	0.344	5	133.4026	0.118	5	133.8578	0.728	9	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(OAl)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(OAl)	127.8650	0.000	1	127.8650	0.000	1	127.7284	3.043	13	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(OZn)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(OZn)	130.6260	0.000	1	130.6260	0.000	1	127.7284	3.043	13	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(OAl)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[6]H)(OAl)	127.9150	0.000	1	127.9150	0.000	1	127.7284	3.043	13	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Al)(C[6]N[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(OAl)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Al)(C[6]N[6]C)(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(OAl)	126.5288	0.293	6	126.5288	0.086	6	127.7284	3.043	13	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(OCu)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(OCu)	126.9115	1.388	2	126.9115	1.927	2	127.7284	3.043	13	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(OZn)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(OZn)	130.5335	0.078	2	130.5335	0.006	2	127.7284	3.043	13	130.0803	11.184	25	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C-3:C[6]-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C(CC[5a]C[6a])(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CCH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	C(CC[5a]C[6a])(C[6]C[6]2)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CCH){1|O<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	127.3850	0.000	1	127.3850	0.000	1	127.3850	0.000	1	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[6]C[5a,6]2)(CC[6a]C)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(CCC)	C(C[6]C[5a,6]2)(CC[6a]C)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(CCC)	125.3860	0.000	1	125.3860	0.000	1	125.3860	0.000	1	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6]C[6,6a]C[6])(CC[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CCH)	C(C[6a]C[6a]2)2(CC[6]H)	C(C[6]C[6,6a]C[6])(CC[6a]2)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(CCH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(C[6a]C[6a]2)2(CC[6]H)	127.3190	0.000	1	127.3190	0.000	1	127.3190	0.000	1	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:C-3:	C(C[6]C[6]2)(CC[5]C)(H)	C[6](C[6]N[6]O)2(CCH)	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C(C[6]C[6]2)(CC[5]C)(H)	C[6](C[6]N[6]O)2(CCH){1|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CC[6]H)(CHO)	133.7140	0.000	1	133.7140	0.000	1	133.7140	0.000	1	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[6]C[6]2)(CC[6a]C)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[6a]C[6a]2)(CC[6]H)(CCC)	C(C[6]C[6]2)(CC[6a]C)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(CCC)	130.8260	0.000	1	130.8260	0.000	1	130.8260	0.000	1	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6]C[6]2)(CC[6a]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(CCH)	C(C[6a]C[6a]2)2(CC[6]H)	C(C[6]C[6]2)(CC[6a]2)(H)	C[6](C[6]C[6]H)(C[6]C[6]N)(CCH){1|Ru<8>,1|C<3>,1|H<1>,1|H<2>}	C(C[6a]C[6a]2)2(CC[6]H)	128.0565	0.122	2	128.0565	0.015	2	128.0565	0.015	2	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:N-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Pb)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(NPbSi)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Pb)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(NPbSi)	129.3995	4.368	2	129.3995	19.078	2	129.3466	10.111	5	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:N-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(NSiSn)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(NSiSn)	129.2700	4.620	2	129.2700	21.347	2	129.3466	10.111	5	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:N-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(NSiZn)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[6]H)(NSiZn)	129.3940	0.000	1	129.3940	0.000	1	129.3466	10.111	5	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-3:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(ORu2)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(ORu2)	129.5327	1.796	4	129.5327	3.224	4	129.3495	1.443	8	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-3:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(OZn2)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(OZn2)	129.1662	0.231	4	129.1662	0.053	4	129.3495	1.443	8	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(NC[6a]Al)(CC[6]H)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(NC[6a]Al)(CC[6]H)	129.1560	0.570	4	129.1560	0.325	4	129.2812	0.819	12	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(NC[6a]Co)(CC[6]H)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[6a]Co)(CC[6]H)	129.8255	0.879	2	129.8255	0.773	2	129.2812	0.819	12	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(NC[6a]Cu)(CC[6]H)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[6a]Cu)(CC[6]H)	128.1345	0.730	2	128.1345	0.534	2	129.2812	0.819	12	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(NC[6a]Fe)(CC[6]H)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[6a]Fe)(CC[6]H)	130.3415	0.812	2	130.3415	0.660	2	129.2812	0.819	12	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C[6a]-3:N-3:C-3:	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(NC[6a]Ni)(CC[6]H)	C(C[6]C[6]N[6])(CC[6a]N)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[6a]Ni)(CC[6]H)	129.0740	0.666	2	129.0740	0.444	2	129.2812	0.819	12	129.1765	3.449	32	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[6]C[6,6a]C[6])(CC[6a]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(CH3)	C(C[6]C[6,6a]C[6])(CC[6a]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH){1|H<1>,1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(CH3)	125.7920	0.000	1	125.7920	0.000	1	125.7920	0.000	1	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	P-3:C-3:P-4:	C(C[6]C[6]2)(CPP)(H)	C[6](C[6]C[6]H)2(CCH)	C(PC[6a]Sn)(CC[6]H)(PCCN)	C(C[6]C[6]2)(CPP)(H)	C[6](C[6]C[6]H)2(CCH){1|C<2>,2|H<1>}	C(PC[6a]Sn)(CC[6]H)(PCCN)	135.2610	0.000	1	132.9885	10.329	2	132.9885	10.329	2	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	P-3:C-3:P-4:	C(C[6]C[6]2)(CPP)(H)	C[6](C[6]C[6]H)2(CCH)	C(PC[6a]Sn)(CC[6]H)(PCCN)	C(C[6]C[6]2)(CPP)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>}	C(PC[6a]Sn)(CC[6]H)(PCCN)	130.7160	0.000	1	132.9885	10.329	2	132.9885	10.329	2	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:O-3:C-4:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH)	C(CC[6]H)(OZn2)(CC3)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6]H)(OZn2)(CC3)	129.1760	0.000	1	128.9060	0.174	3	128.9060	0.174	3	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:O-3:C-4:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH)	C(CC[6]H)(OZn2)(CC3)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(OZn2)(CC3)	128.7710	0.488	2	128.9060	0.174	3	128.9060	0.174	3	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	N-3:C-3:C-4:	C(C[6]C[6]N[6])(CCN)(H)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(CCH)	C(NC[6a]Ni)(CC[6]H)(CH3)	C(C[6]C[6]N[6])(CCN)(H)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(NC[6a]Ni)(CC[6]H)(CH3)	130.5720	0.542	2	130.5720	0.293	2	130.5720	0.293	2	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:C-4:	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO)	C(CC[6]H)(CC[6]O)(CH3)	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO){1|H<1>,2|C<4>,3|C<3>}	C(CC[6]H)(CC[6]O)(CH3)	120.2505	2.235	2	119.3807	4.768	3	119.3807	4.768	3	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:3:4:	C[6]-3:C-3:O-1:	C[6]-3:C[6]-3:C-3:	C-3:C-3:C-4:	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO)	C(CC[6]H)(CC[6]O)(CH3)	C(C[6]C[6]2)(CCC)(O)	C[6](C[6]C[5,6]C[6])(C[6]C[6]H)(CCO){2|C<3>,2|H<1>,3|C<4>}	C(CC[6]H)(CC[6]O)(CH3)	117.6410	0.000	1	119.3807	4.768	3	119.3807	4.768	3	127.0703	30.421	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(CHOP)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>}	C(CC[6]H)(CHOP)(H)	126.7640	0.000	1	126.7640	0.000	1	128.5765	6.570	2	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCH)	C(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]N)(C[6]C[6]O)(CCH){1|C<3>,1|C<4>,1|O<1>}	C(CC[6]H)(CCHH)(H)	130.3890	0.000	1	130.3890	0.000	1	128.5765	6.570	2	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCH)	C(CC[6]H)(CC3)(O)	C(C[6]C[6]2)(CCO)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCH){1|C<4>,2|N<3>}	C(CC[6]H)(CC3)(O)	125.8240	0.000	1	125.8240	0.000	1	125.8240	0.000	1	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:Si-4:H-1:	C(C[6]C[6]2)(CSiH)(H)	C[6](C[6]C[6]H)2(CCH)	C(CC[6]H)(SiC3)(H)	C(C[6]C[6]2)(CSiH)(H)	C[6](C[6]C[6]H)2(CCH){1|C<2>,2|H<1>}	C(CC[6]H)(SiC3)(H)	127.7760	0.116	2	127.7760	0.013	2	127.7760	0.013	2	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH)	C(CC[6]H)(CH3)(O)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(CC[6]H)(CH3)(O)	124.4290	0.000	1	124.4290	0.000	1	123.4123	1.258	3	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH)	C(CC[6]H)(CH3)(O)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCH){1|C<4>,2|C<3>}	C(CC[6]H)(CH3)(O)	122.2090	0.000	1	122.2090	0.000	1	123.4123	1.258	3	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]O[6]O)(CCH)	C(CC[6]H)(CCHH)(O)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]H)(C[6]O[6]O)(CCH){2|C<3>}	C(CC[6]H)(CCHH)(O)	123.5990	0.000	1	123.5990	0.000	1	123.4123	1.258	3	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:N-4:H-1:	C(C[6]C[6]N[6])(CHN)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH)	C(CC[6]H)(NCuCC)(H)	C(C[6]C[6]N[6])(CHN)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(NCuCC)(H)	115.9730	0.000	1	115.9730	0.000	1	115.9730	0.000	1	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:1:	C[6]-3:C-3:H-1:	N[6]-3:N[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]N[6]2)(CCO)(H)	C[6](N[6]C[6]H)2(CCH)	C(CC[6]H)(CH3)(O)	C(C[6]N[6]2)(CCO)(H)	C[6](N[6]C[6]H)2(CCH){1|N<3>,2|O<1>}	C(CC[6]H)(CH3)(O)	122.9990	0.000	1	122.9990	0.000	1	122.9990	0.000	1	124.7738	15.924	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH)	C(CC[6]H)(CC3)(OAl)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(CC[6]H)(CC3)(OAl)	127.3155	0.448	2	127.3155	0.200	2	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH)	C(CC[6]H)(CH3)(OAl)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6,6a]Al)(C[6]C[6]H)(CCH){1|H<1>,2|C<3>}	C(CC[6]H)(CH3)(OAl)	127.6510	0.000	1	127.6510	0.000	1	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCH)	C(CC[6]H)(CF3)(OAl)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CF3)(OAl)	124.7692	0.148	4	124.7692	0.022	4	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Al)(C[6]N[6]C)(CCH)	C(CC[6]H)(CC3)(OAl)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Al)(C[6]N[6]C)(CCH){1|C<3>,1|H<1>}	C(CC[6]H)(CC3)(OAl)	125.7587	0.274	4	125.7587	0.075	4	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCH)	C(CC[6]H)(CF3)(OCo)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CF3)(OCo)	125.9675	2.113	4	125.9675	4.464	4	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CCH)	C(CC[6]H)(CC3)(OCr)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6]H)(CC3)(OCr)	126.5320	0.000	1	126.5320	0.000	1	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CCH)	C(CC[6]H)(CF3)(OCr)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Cr)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CF3)(OCr)	125.4640	0.436	2	125.4640	0.190	2	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH)	C(CC[6]H)(CCFF)(OPd)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CCFF)(OPd)	126.9575	0.480	2	126.9575	0.231	2	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH)	C(CC[6]H)(CF3)(OPd)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CF3)(OPd)	126.9520	0.379	2	126.9520	0.144	2	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH)	C(CC[6]H)(CH3)(OPd)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CH3)(OPd)	128.1080	0.000	1	128.1080	0.000	1	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCH)	C(CC[6]H)(CF3)(OPt)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(CC[6]H)(CF3)(OPt)	126.7330	0.443	2	126.7330	0.196	2	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:2:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH)	C(CC[6]H)(CC3)(OZn)	C(C[6]C[6]N[6])(CCO)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6]H)(CC3)(OZn)	128.9360	0.000	1	128.9360	0.000	1	126.3097	1.731	26	126.3097	1.731	26	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:3:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:C-4:N-3:	C(C[6]C[5a,6]2)(CCN)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH)	C(CC[6]H)(CH3)(NCC)	C(C[6]C[5a,6]2)(CCN)(H)	C[6](C[5a,6]N[5a,6]C[5a])2(CCH){1|B<4>,2|H<1>,4|C<3>}	C(CC[6]H)(CH3)(NCC)	127.8510	0.000	2	127.8510	0.000	2	127.8510	0.000	2	129.4167	7.354	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:3:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-3:	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]C)2(CCH)	C(CC[6]H)(CCCH)(CCH)	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]C)2(CCH){1|Si<4>,2|H<1>}	C(CC[6]H)(CCCH)(CCH)	132.5480	0.000	1	132.5480	0.000	1	132.5480	0.000	1	129.4167	7.354	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	3:4:4:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]C)(C[6]C[6]S)(CCH)	C(CC[6]H)(CCHH)(CH3)	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]C)(C[6]C[6]S)(CCH){1|C<4>,4|H<1>}	C(CC[6]H)(CCHH)(CH3)	127.2140	0.000	1	127.2140	0.000	1	127.2140	0.000	1	127.2140	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[3]-4:C-3:H-1:	C(C[6]C[6]2)(CC[3]H)(H)	C[6](C[6]Si[5,6]H)(C[6]C[6]C)(CCH)	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	C(C[6]C[6]2)(CC[3]H)(H)	C[6](C[6]Si[5,6]H)(C[6]C[6]C)(CCH){1|C<3>,1|H<1>,2|C<4>}	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	133.5400	0.000	1	133.5400	0.000	1	133.5400	0.000	1	127.3843	6.680	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5,6]-4:C-3:H-1:	C(C[6]C[6]2)(CC[5,6]H)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CCH)	C(C[5,6]C[5,6]2H)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5,6]H)(H)	C[6](C[6]C[6]C)(C[6]C[6]O)(CCH){1|C<3>,1|C<4>,1|O<1>}	C(C[5,6]C[5,6]2H)(CC[6]H)(H)	129.4533	0.506	3	129.4533	0.256	3	129.4533	0.256	3	127.3843	6.680	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-4:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH)	C(C[5]C[5]2Fe)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]2Fe)(CC[6]H)(H)	126.1010	1.392	2	126.1010	1.937	2	125.8700	1.501	8	127.3843	6.680	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-4:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5]C[5]2Fe)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>,1|N<3>}	C(C[5]C[5]2Fe)(CC[6]H)(H)	125.9070	0.000	1	125.7930	1.685	6	125.8700	1.501	8	127.3843	6.680	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-4:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5]C[5]2Fe)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH){1|N<3>,2|H<1>}	C(C[5]C[5]2Fe)(CC[6]H)(H)	125.8580	1.659	4	125.7930	1.685	6	125.8700	1.501	8	127.3843	6.680	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[5]-4:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH)	C(C[5]C[5]2Fe)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]H)2(CCH){3|N<3>}	C(C[5]C[5]2Fe)(CC[6]H)(H)	125.4190	0.000	1	125.7930	1.685	6	125.8700	1.501	8	127.3843	6.680	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C[6]-4:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH)	C(C[6]C[6]2Cr)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]H)(CCH){1|Cr<9>,1|H<1>,2|C<4>}	C(C[6]C[6]2Cr)(CC[6]H)(H)	127.1360	0.000	1	127.1360	0.000	1	127.1360	0.000	1	127.3843	6.680	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:3:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	P-4:C-3:C-3:	C(C[6]C[6]N[6])(CCP)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH)	C(PC[6a]3)(CC[6]H)(CRuH)	C(C[6]C[6]N[6])(CCP)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(PC[6a]3)(CC[6]H)(CRuH)	127.5950	0.000	1	127.5950	0.000	1	127.5950	0.000	1	127.5950	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:3:3:	4:3:4:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-3:C-3:	P-4:C-3:C-4:	C(C[6]C[6]N[6])(CCP)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH)	C(PC[6a]3)(CC[6]H)(CRuCH)	C(C[6]C[6]N[6])(CCP)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CCH){1|C<3>,2|H<1>}	C(PC[6a]3)(CC[6]H)(CRuCH)	129.6070	0.682	2	129.6070	0.465	2	129.6070	0.465	2	129.6070	0.465	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6,6]-3:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]CH)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]CH)(CCH){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]H)(H)2	125.0680	0.000	1	125.0680	0.000	1	126.4393	1.422	3	121.8842	94.505	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6,6]-3:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCH){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]H)(H)2	127.2330	0.000	1	127.1250	0.023	2	126.4393	1.422	3	121.8842	94.505	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6,6]-3:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCH){1|C<3>,3|H<1>,4|C<4>}	C(CC[6]H)(H)2	127.0170	0.000	1	127.1250	0.023	2	126.4393	1.422	3	121.8842	94.505	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCH){2|C<4>,2|H<1>}	C(CC[6]H)(H)2	104.5740	0.000	1	104.5740	0.000	1	115.0515	219.556	2	121.8842	94.505	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CCH){1|C<3>,1|C<4>}	C(CC[6]H)(H)2	125.5290	0.000	1	125.5290	0.000	1	115.0515	219.556	2	121.8842	94.505	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[5a,6]C[6])(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[5a,6]C[6])(COO)(H)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C(CC[6]H)(OC)(O)	125.0800	0.000	1	125.0800	0.000	1	125.0800	0.000	1	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[5,6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[5,6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]C[5,6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CCH){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C(CC[6]H)(OC)(O)	127.4640	0.000	1	127.4640	0.000	1	127.4640	0.000	1	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6,6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6,6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]C[6,6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCH){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C(CC[6]H)(OC)(O)	126.2730	0.000	1	126.2730	0.000	1	126.2730	0.000	1	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCH){2|H<1>,3|C<3>}	C(CC[6]H)(OC)(O)	126.0835	0.088	2	126.0835	0.008	2	128.1150	9.524	7	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCH)	C(CC[6]H)(OH)(O)	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(CCH){2|H<1>,3|C<3>}	C(CC[6]H)(OH)(O)	130.9640	0.000	1	130.9640	0.000	1	128.1150	9.524	7	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(CC[6]H)(OC)(O)	126.4780	0.000	1	126.4780	0.000	1	128.1150	9.524	7	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)	C(CC[6]H)(OH)(O)	C(C[6]C[6,6a]C[6])(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(CC[6]H)(OH)(O)	129.0653	4.206	3	129.0653	17.688	3	128.1150	9.524	7	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCH)	C(CC[6]H)(OH)(O)	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCH){2|H<1>,3|C<4>}	C(CC[6]H)(OH)(O)	124.4450	0.000	1	124.4450	0.000	1	124.4450	0.000	1	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:2:1:	C[6]-3:C-3:H-1:	N[5,6]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]N[5,6]C[6])(COO)(H)	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]N[5,6]C[6])(COO)(H)	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]HH)(CCH){1|H<1>,2|O<1>,4|C<3>}	C(CC[6]H)(OC)(O)	125.0820	0.000	1	125.0820	0.000	1	125.0820	0.000	1	127.0957	7.307	12	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[5,6]C[6])(CCH)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(CCH)	C(CC[6]H)(CCC)(H)	C(C[6]C[5,6]C[6])(CCH)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CC)(CCH){2|H<1>,5|C<4>}	C(CC[6]H)(CCC)(H)	131.7190	0.000	1	131.7190	0.000	1	130.6730	2.188	2	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[5,6]C[6])(CCH)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HO)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[5,6]C[6])(CCH)(H)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HO)(CCH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(CC[6]H)(CCH)(H)	129.6270	0.000	1	129.6270	0.000	1	130.6730	2.188	2	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-3:O-1:	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCH)	C(CC[6]H)(CCH)(O)	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCH){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]H)(CCH)(O)	130.1370	0.245	3	130.1834	0.091	5	130.1834	0.091	5	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-3:O-1:	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCH)	C(CC[6]H)(CCH)(O)	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCH){1|C<3>,3|C<4>,3|H<1>}	C(CC[6]H)(CCH)(O)	130.5910	0.000	1	130.1834	0.091	5	130.1834	0.091	5	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-3:C[6]-4:C-3:	C-3:C-3:O-1:	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCH)	C(CC[6]H)(CCH)(O)	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,3x6]C[5])(C[6]C[6]HH)(CCH){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[6]H)(CCH)(O)	129.9150	0.000	1	130.1834	0.091	5	130.1834	0.091	5	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5a,6]-3:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[5a,6]C[6])(CCH)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CCH)	C(CC[6a]C)(CC[6]H)(H)	C(C[6]C[5a,6]C[6])(CCH)(H)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CCH){1|O<2>,2|C<4>,3|C<3>}	C(CC[6a]C)(CC[6]H)(H)	128.4970	0.000	1	128.4970	0.000	1	128.4970	0.000	1	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]HH)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	C[6](C[6,6a]C[6,6a]O[6a])(C[6]C[6]HH)(CCH){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CC[6]H)(H)	127.6400	0.000	1	127.6400	0.000	1	127.6400	0.000	1	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCH){2|C<3>}	C(CC[6a]H)(CC[6]H)(H)	127.4040	0.573	2	127.4040	0.328	2	127.4040	0.328	2	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]N[6])(C[6]C[6]HH)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]N[6])(C[6]C[6]HH)(CCH){1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]N[5])(CC[6]H)(H)	127.1330	0.448	4	127.1330	0.200	4	127.1330	0.200	4	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCH){2|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	125.8530	0.000	1	125.8530	0.000	1	125.8530	0.000	1	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6a]H)(C[6]S[6]HH)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6,6a]H)(C[6]S[6]HH)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	127.3740	0.000	1	127.3740	0.000	1	127.3740	0.000	1	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:1:	C[6]-3:C-3:H-1:	N[6]-3:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(H)	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]N[6])(CCH)(H)	C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(CCH){1|S<4>,4|C<3>}	C(CC[6]H)(CCH)(H)	123.5700	0.000	1	123.5700	0.000	1	123.5700	0.000	1	128.2521	4.070	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:3:3:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C[6a]-3:C-3:C-3:	C(C[6]C[6,6a]C[6])(CC[6a]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCH)	C(C[6a]C[6a]2)(CC[6a]N)(CC[6]H)	C(C[6]C[6,6a]C[6])(CC[6a]C)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6a]N)(CC[6]H)	126.6230	0.000	1	126.6230	0.000	1	126.6230	0.000	1	126.6230	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6,6]-3:C[6]-4:C-3:	C-3:C-4:H-1:	C(C[6]C[6,6]C[6])(CCH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCH)	C(CC[6]H)(CH3)(H)	C(C[6]C[6,6]C[6])(CCH)(H)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCH){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]H)(CH3)(H)	127.4325	0.536	4	127.4325	0.288	4	127.4325	0.288	4	127.4325	0.288	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:4:3:	C[6]-3:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C-3:C-4:C-3:	C(C[6]C[6,6a]C[6])(CCC)(H)	C[6](C[6,6a]C[5a,6,6a]N[6a])(C[6]C[6]CC)(CCH)	C(CC[6]H)(CCCH)(COO)	C(C[6]C[6,6a]C[6])(CCC)(H)	C[6](C[6,6a]C[5a,6,6a]N[6a])(C[6]C[6]CC)(CCH){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]H)(CCCH)(COO)	133.8840	0.000	1	133.8840	0.000	1	133.8840	0.000	1	132.5330	3.650	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	3:4:3:	3:4:3:	C[6]-3:C-3:H-1:	C[6]-3:C[6]-4:C-3:	C-3:C-4:C-3:	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[5,6,6]C)(C[6]C[5,6]HO)(CCH)	C(CC[6]H)(CCCH)(CCO)	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[5,6,6]C)(C[6]C[5,6]HO)(CCH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(CC[6]H)(CCCH)(CCO)	131.1820	0.000	1	131.1820	0.000	1	131.1820	0.000	1	132.5330	3.650	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[5,6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[5,6]O[6])(COO)(H)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[5,6]O[6])(COO)(H)	C[6](C[5,6]C[5,6]C[5]H)(O[6]C[6])(CCH){1|N<3>,3|C<3>,3|H<1>}	C(CC[6]H)(OC)(O)	130.7080	0.000	1	130.7080	0.000	1	130.7080	0.000	1	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:N[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(COO)(H)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a])(CCH){4|C<3>}	C(CC[6]H)(OC)(O)	122.6640	0.000	1	122.6640	0.000	1	122.6640	0.000	1	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]H)(OC)(O)	124.3247	0.441	3	124.3247	0.195	3	126.1503	4.882	9	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]H)(OC)(O)	126.2990	0.000	1	125.5400	1.152	2	126.1503	4.882	9	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH){2|C<3>,2|H<1>}	C(CC[6]H)(OC)(O)	124.7810	0.000	1	125.5400	1.152	2	126.1503	4.882	9	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(CCH){1|C<3>,1|C<4>,1|N<2>}	C(CC[6]H)(OC)(O)	128.8140	0.000	1	128.9570	0.085	3	126.1503	4.882	9	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]N[6]CH)(O[6]C[6])(CCH){1|N<2>,2|C<3>}	C(CC[6]H)(OC)(O)	129.0285	0.373	2	128.9570	0.085	3	126.1503	4.882	9	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]S[6]HH)(O[6]C[6])(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]O[6])(COO)(H)	C[6](C[6]S[6]HH)(O[6]C[6])(CCH){2|C<3>}	C(CC[6]H)(OC)(O)	124.4280	0.000	1	124.4280	0.000	1	126.1503	4.882	9	126.2477	7.188	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:N[6]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[5a]H)(H)	C[6](C[6]C[6]HH)(N[6]N[6])(CCH)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[5a]H)(H)	C[6](C[6]C[6]HH)(N[6]N[6])(CCH){1|C<3>,3|H<1>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	126.5560	0.000	1	126.5560	0.000	1	126.5560	0.000	1	124.9259	1.914	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:N[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]HH)(N[6]N[6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]N[6])(CC[6a]H)(H)	C[6](C[6]C[6]HH)(N[6]N[6])(CCH){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.3430	0.000	1	126.3430	0.000	1	126.3430	0.000	1	124.9259	1.914	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]CH)(O[6]C[5,6])(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]CH)(O[6]C[5,6])(CCH){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C(CC[6]H)(CCH)(H)	124.1103	0.409	3	124.1103	0.167	3	124.5623	0.929	4	124.9259	1.914	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]MoH)(O[6]C[6])(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]O[6])(CCH)(H)	C[6](C[6]C[6]MoH)(O[6]C[6])(CCH){1|C<4>,3|H<1>}	C(CC[6]H)(CCH)(H)	125.9180	0.000	1	125.9180	0.000	1	124.5623	0.929	4	124.9259	1.914	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:S[6]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]S[6])(CC[6a]O)(H)	C[6](C[6]C[6]HH)(S[6]C[5,6])(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]S[6])(CC[6a]O)(H)	C[6](C[6]C[6]HH)(S[6]C[5,6])(CCH){1|N<2>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(O)	124.3950	1.800	3	124.3950	3.242	3	124.3950	3.242	3	124.9259	1.914	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:2:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-4:O[6]-2:C-3:	C-3:C-4:O-1:	C(C[6]C[6]O[6])(CCO)(H)	C[6](C[6]C[6a]C[6]H)(O[6]C[5a,6])(CCH)	C(CC[6]H)(CH3)(O)	C(C[6]C[6]O[6])(CCO)(H)	C[6](C[6]C[6a]C[6]H)(O[6]C[5a,6])(CCH){1|H<1>,1|N<3>,4|C<3>}	C(CC[6]H)(CH3)(O)	126.7780	0.000	1	126.7780	0.000	1	126.7780	0.000	1	126.7780	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]H)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6,6]C[6])(CHH)(H)	C[6](C[6,6]C[6]3)(C[6]C[6]H)(CCH){1|C<3>,2|C<4>,2|O<2>,6|H<1>}	C(CC[6]H)(H)2	124.5440	0.000	1	124.5440	0.000	1	124.5440	0.000	1	126.4189	1.185	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]H)(CCH){1|C<4>,2|H<1>,4|C<3>}	C(CC[6]H)(H)2	127.0470	0.000	1	127.0470	0.000	1	126.7313	0.602	6	126.4189	1.185	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCH){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]H)(H)2	126.7950	0.000	1	126.7950	0.000	1	126.7313	0.602	6	126.4189	1.185	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]H)(H)2	126.8420	1.635	2	126.8420	2.673	2	126.7313	0.602	6	126.4189	1.185	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CCH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[6]H)(H)2	126.3160	0.000	1	126.3160	0.000	1	126.7313	0.602	6	126.4189	1.185	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:1:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCH)	C(CC[6]H)(H)2	C(C[6]C[6]2)(CHH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCH){2|C<3>,2|C<4>,3|H<1>}	C(CC[6]H)(H)2	126.5460	0.000	1	126.5460	0.000	1	126.7313	0.602	6	126.4189	1.185	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:2:1:	C[6]-3:C-3:Br-1:	C[6]-4:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CBrC)	C(CC[6]Br)(OC)(O)	C(C[6]C[6]2)(COO)(Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CBrC){1|C<3>,1|N<3>,3|H<1>}	C(CC[6]Br)(OC)(O)	123.2360	0.000	1	123.2360	0.000	1	123.2360	0.000	1	124.2812	2.297	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6]-4:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6]N[6])(COO)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6]N[6])(COO)(H)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(CCH){2|H<1>,3|C<3>}	C(CC[6]H)(OC)(O)	126.2983	1.025	3	126.2983	1.051	3	126.2983	1.051	3	124.2812	2.297	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(COO)(H)	C[6](C[6]C[5]S[6]H)(N[6]C[6,6a]H)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)	C[6](C[6]C[5]S[6]H)(N[6]C[6,6a]H)(CCH){1|C<4>,4|C<3>}	C(CC[6]H)(OC)(O)	123.9950	0.000	1	123.4468	0.220	6	123.4468	0.220	6	124.2812	2.297	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(COO)(H)	C[6](C[6]C[5]S[6]H)(N[6]C[6,6a]H)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]N[6])(COO)(H)	C[6](C[6]C[5]S[6]H)(N[6]C[6,6a]H)(CCH){5|C<3>}	C(CC[6]H)(OC)(O)	123.3372	0.429	5	123.4468	0.220	6	123.4468	0.220	6	124.2812	2.297	10	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:2:2:	C[6]-3:C-3:H-1:	C[5,6,6]-4:C[6]-3:C-3:	C-3:O-2:O-2:	C(C[6]C[5,6,6]C[6])(COO)(H)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[5,6]H)(CCH)	C(CC[6]H)(OC)2	C(C[6]C[5,6,6]C[6])(COO)(H)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[5,6]H)(CCH){2|C<3>,3|H<1>,4|C<4>}	C(CC[6]H)(OC)2	126.7825	0.708	2	126.7825	0.501	2	126.7825	0.501	2	126.7825	0.501	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:Cl-1:	C[6]-4:C[6]-3:C-3:	C-3:N-3:O-1:	C(C[6]C[6]2)(CNO)(Cl)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CClC)	C(CC[6]Cl)(NCC)(O)	C(C[6]C[6]2)(CNO)(Cl)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CClC){2|C<4>,3|H<1>}	C(CC[6]Cl)(NCC)(O)	119.9310	0.000	1	119.9310	0.000	1	119.9310	0.000	1	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CCH){1|C<4>,2|H<1>,2|O<2>}	C(CC[6a]H)(CC[6]H)(H)	126.2995	1.364	4	126.2995	1.862	4	126.5866	3.550	17	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)	C(CC[6]H)(CCC)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH){1|C<4>,4|H<1>}	C(CC[6]H)(CCC)(H)	126.1300	2.823	6	126.1300	7.972	6	126.5866	3.550	17	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)	C(CC[6]H)(CCO)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH){1|C<4>,4|H<1>}	C(CC[6]H)(CCO)(H)	129.2880	0.000	1	129.2880	0.000	1	126.5866	3.550	17	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(CC[6]H)(COO)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|C<4>,4|H<1>}	C(CC[6]H)(COO)(H)	127.4010	0.000	1	127.4010	0.000	1	126.5866	3.550	17	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]C)(CCH){2|H<1>,3|C<3>}	C(CC[6]H)(CCH)(H)	126.6460	0.000	1	126.6460	0.000	1	126.5866	3.550	17	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH)	C(CC[6]H)(CHH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH){1|C<4>,1|H<1>,1|S<4>}	C(CC[6]H)(CHH)(H)	127.0170	0.000	1	127.0170	0.000	1	126.5866	3.550	17	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]HH)(C[6]C[6]O)(CCH)	C(CC[6a]H)(CC[6]H)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]N[6]HH)(C[6]C[6]O)(CCH){1|C<3>,2|C<4>}	C(CC[6a]H)(CC[6]H)(H)	126.5473	0.899	3	126.5473	0.808	3	126.5866	3.550	17	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Cl)(CCH)	C(C[5]C[5]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Cl)(CCH){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]2)(CC[6]H)(H)	125.7580	0.000	1	125.7580	0.000	1	124.9643	1.070	14	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Cl)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Cl)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(CC[6]H)(H)	124.7518	0.790	8	124.9099	1.322	11	124.9643	1.070	14	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Cl)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Cl)(CCH){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]N[5])(CC[6]H)(H)	125.3317	2.016	3	124.9099	1.322	11	124.9643	1.070	14	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Pd)(CCH)	C(C[5]C[5]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Pd)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]2)(CC[6]H)(H)	124.7930	0.000	1	124.7930	0.000	1	124.9643	1.070	14	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Pd)(CCH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]Pd)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(CC[6]H)(H)	124.9400	0.000	1	124.9400	0.000	1	124.9643	1.070	14	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[5a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,3|C<4>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	125.0000	0.000	1	125.0000	0.000	1	125.0000	0.000	1	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCH){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	127.4970	0.340	4	127.4970	0.115	4	127.2650	0.448	21	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]C)(CCH){2|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	127.8620	0.318	4	127.8620	0.101	4	127.2650	0.448	21	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(C[6]C[5,6]C[6])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[5,6]C[6])(CC[6]H)(H)	127.1630	0.724	9	127.1630	0.524	9	127.2650	0.448	21	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){2|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	126.6653	0.561	4	126.6653	0.315	4	127.2650	0.448	21	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH){1|C<4>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.7990	0.000	1	126.7990	0.000	1	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]CF)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]CF)(C[6]C[6]H)(CCH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.9930	0.000	1	124.9930	0.000	1	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C(C[6a]C[6a]2)(CC[6]H)(H)	124.8330	1.421	2	124.8920	1.020	3	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|N<3>,1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.0100	0.000	1	124.8920	1.020	3	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.0260	0.000	1	126.0362	0.980	32	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.8040	0.000	1	126.0362	0.980	32	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,3|C<4>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.0361	0.989	27	126.0362	0.980	32	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<4>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(H)	127.3720	0.000	1	126.0362	0.980	32	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|O<1>,3|C<4>}	C(C[6a]C[6a]2)(CC[6]H)(H)	125.4900	0.989	2	126.0362	0.980	32	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,3|C<4>}	C(C[6a]C[6a]N[6a])(CC[6]H)(H)	126.2570	0.000	1	126.2570	0.000	1	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCH){1|C<4>,2|H<1>,2|O<2>}	C(C[6a]C[6a]2)(CC[6]H)(H)	130.0110	1.290	2	130.0110	1.663	2	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CC[6a]H)(H)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCH){1|C<4>,1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(H)	126.3890	0.000	1	126.3890	0.000	1	126.1535	1.772	41	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	P-3:C-3:H-1:	C(C[6]C[6]2)(CHP)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(PC[6a]2)(CC[6]H)(H)	C(C[6]C[6]2)(CHP)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<4>,4|H<1>}	C(PC[6a]2)(CC[6]H)(H)	126.4890	0.000	1	126.4890	0.000	1	126.4890	0.000	1	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:N[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(O)	C(C[6]C[6]N[6])(CC[6a]O)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCH){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]H)(O)	123.5800	0.000	1	123.5800	0.000	1	123.5800	0.000	1	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:1:	C[6]-3:C-3:O-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(CCO)	C(CC[6]O)(CCC)(H)	C(C[6]C[6]2)(CCH)(O)	C[6](C[6]C[6]HO)(C[6]C[6]I)(CCO){2|H<1>,3|C<4>}	C(CC[6]O)(CCC)(H)	122.3540	0.000	1	122.3540	0.000	1	122.3540	0.000	1	126.1600	2.688	98	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:3:	C[6]-3:C-3:Br-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6]C[6]2)(CC[6a]2)(Br)	C[6](C[6]O[6]CC)(C[6]C[6]C)(CBrC)	C(C[6a]C[6a]2)2(CC[6]Br)	C(C[6]C[6]2)(CC[6a]2)(Br)	C[6](C[6]O[6]CC)(C[6]C[6]C)(CBrC){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)2(CC[6]Br)	129.2390	0.000	1	129.2390	0.000	1	129.2390	0.000	1	126.1773	25.559	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:3:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6]C[6]2)(CC[6a]2)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]C)(CCH)	C(C[6a]C[6a]2)2(CC[6]H)	C(C[6]C[6]2)(CC[6a]2)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]C)(CCH){1|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)2(CC[6]H)	128.9510	0.000	1	128.9510	0.000	1	128.9510	0.000	1	126.1773	25.559	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:3:	C[6]-3:C-3:O-1:	C[5,6,6]-4:C[6]-3:C-3:	C-3:C-3:C-3:	C(C[6]C[5,6,6]C[6])(CCC)(O)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6]C)(CCO)	C(CC[6]O)(CCO)2	C(C[6]C[5,6,6]C[6])(CCC)(O)	C[6](C[5,6,6]C[5,6,6]C[5]C[6])(C[6]C[6]C)(CCO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(CC[6]O)(CCO)2	120.3420	0.000	1	120.3420	0.000	1	120.3420	0.000	1	126.1773	25.559	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:3:4:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-3:C-4:	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]2)(CCH)	C(CC[6]H)(CC[6]O)(CH3)	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]CH)(C[6]C[6]2)(CCH){2|C<3>,2|C<4>,2|H<1>}	C(CC[6]H)(CC[6]O)(CH3)	131.2820	0.841	2	131.2820	0.708	2	131.2820	0.708	2	131.2820	0.708	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[5,6]C[6])(CCH)(H)	C[6](C[5,6]C[5,5]O[5,6]H)(C[6]C[6]H)(CCH)	C(CC[6]H)(CCHH)(H)	C(C[6]C[5,6]C[6])(CCH)(H)	C[6](C[5,6]C[5,5]O[5,6]H)(C[6]C[6]H)(CCH){1|O<1>,4|C<4>}	C(CC[6]H)(CCHH)(H)	122.7230	0.000	1	122.7230	0.000	1	122.7230	0.000	1	126.2965	6.496	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCH)	C(CC[6]H)(CCHH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCH){2|C<3>,2|H<1>}	C(CC[6]H)(CCHH)(H)	128.4270	0.000	1	128.4270	0.000	1	127.4877	1.230	3	126.2965	6.496	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(CCH)	C(CC[6]H)(CCHO)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(CCH){1|C<4>,2|H<1>,2|O<2>}	C(CC[6]H)(CCHO)(H)	126.2640	0.000	1	126.2640	0.000	1	127.4877	1.230	3	126.2965	6.496	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:4:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(CCH)	C(CC[6]H)(CH3)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]C)(CCH){1|C<4>,2|H<1>,2|O<2>}	C(CC[6]H)(CH3)(H)	127.7720	0.000	1	127.7720	0.000	1	127.4877	1.230	3	126.2965	6.496	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:4:3:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:C-3:	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(CC[6]H)(CH3)(CCH)	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[6]H)(CH3)(CCH)	129.1030	0.750	2	129.1030	0.562	2	129.1030	0.562	2	129.1030	0.562	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	3:4:4:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)	C(CC[6]H)(CH3)2	C(C[6]C[6]2)(CCC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH){3|C<3>}	C(CC[6]H)(CH3)2	127.2325	0.547	2	127.2325	0.299	2	127.2325	0.299	2	127.2325	0.299	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	B[5,5]-4:C-3:H-1:	C(C[6]C[6]2)(CB[5,5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(B[5,5]N[5,5]O[5]2)(CC[6]H)(H)	C(C[6]C[6]2)(CB[5,5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<4>,4|H<1>}	C(B[5,5]N[5,5]O[5]2)(CC[6]H)(H)	128.1530	0.000	1	128.1530	0.000	1	128.1530	0.000	1	126.7305	2.139	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-4:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH)	C(C[5]C[5]2Fe)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCH){1|C<3>,3|C<4>}	C(C[5]C[5]2Fe)(CC[6]H)(H)	126.5170	0.000	1	126.5170	0.000	1	126.9940	0.455	2	126.7305	2.139	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[5]-4:C-3:H-1:	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCH)	C(C[5]C[5]O[5]C)(CC[6]H)(H)	C(C[6]C[6]2)(CC[5]H)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCH){1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]O[5]C)(CC[6]H)(H)	127.4710	0.000	1	127.4710	0.000	1	126.9940	0.455	2	126.7305	2.139	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:3:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C[6]-4:C-3:O-1:	C(C[6]C[6]2)(CC[6]O)(H)	C[6](C[6]O[6]CC)(C[6]C[6]H)(CCH)	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	C(C[6]C[6]2)(CC[6]O)(H)	C[6](C[6]O[6]CC)(C[6]C[6]H)(CCH){1|C<3>,1|H<1>}	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	124.7810	0.000	1	124.7810	0.000	1	124.7810	0.000	1	126.7305	2.139	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[5,6]C[6])(COO)(H)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[5,6]C[6])(COO)(H)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]HH)(CCH){4|C<4>,4|H<1>}	C(CC[6]H)(OC)(O)	126.6890	0.000	1	126.6890	0.000	1	126.6890	0.000	1	126.3414	0.555	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6]C[6])(COO)(H)	C[6](C[6,6]C[5,6,6]N[6]C)(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6]C[6])(COO)(H)	C[6](C[6,6]C[5,6,6]N[6]C)(C[6]C[6]HH)(CCH){1|C<3>,1|H<1>,1|N<2>,3|C<4>}	C(CC[6]H)(OC)(O)	125.0120	0.000	1	125.0120	0.000	1	125.8020	1.248	2	126.3414	0.555	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6,6]-4:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6]C[6])(COO)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6,6]C[6])(COO)(H)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCH){4|C<4>,4|H<1>}	C(CC[6]H)(OC)(O)	126.5920	0.000	1	126.5920	0.000	1	125.8020	1.248	2	126.3414	0.555	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[5,6]BrH)2(CCH)	C(CC[6]H)(OC)(O)	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[5,6]BrH)2(CCH){1|O<2>,2|C<3>,2|H<1>}	C(CC[6]H)(OC)(O)	126.7380	0.000	1	126.7380	0.000	1	126.7070	0.002	2	126.3414	0.555	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:2:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[6]HH)2(CCH)	C(CC[6]H)(OC[6])(O)	C(C[6]C[6]2)(COO)(H)	C[6](C[6]C[6]HH)2(CCH){1|C<4>,4|H<1>}	C(CC[6]H)(OC[6])(O)	126.6760	0.000	1	126.6760	0.000	1	126.7070	0.002	2	126.3414	0.555	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:	C[6]-3:C-3:H-1:	C(C[6]C[5,6]C[6])(CC[6]H)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH)	C(C[6]C[6]2)(CC[6]H)(H)	C(C[6]C[5,6]C[6])(CC[6]H)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH){4|C<4>,4|H<1>}	C(C[6]C[6]2)(CC[6]H)(H)	126.4503	0.972	9	126.4503	0.944	9	126.4503	0.944	9	126.4844	0.773	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)	C(CC[6]H)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[6]H)(CCH)(H)	126.3930	0.000	1	126.3930	0.000	1	126.3930	0.000	1	126.4844	0.773	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C-3:N-3:O-1:	C(C[6]C[6]2)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)	C(CC[6]H)(NHH)(O)	C(C[6]C[6]2)(CNO)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH){1|N<3>,2|C<3>,2|H<1>}	C(CC[6]H)(NHH)(O)	126.8820	0.000	1	126.8820	0.000	1	126.8820	0.000	1	126.4844	0.773	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:3:2:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6a]-3:C-3:N-2:	C(C[6]C[6]2)(CC[6a]N)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]HH)(CCH)	C(C[6a]C[6a]2)(CC[6]H)(NC[6a])	C(C[6]C[6]2)(CC[6a]N)(H)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]HH)(CCH){1|O<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]H)(NC[6a])	125.7010	0.000	1	125.7010	0.000	1	125.7010	0.000	1	126.0685	0.270	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:3:2:	C[6]-3:C-3:I-1:	C[6]-4:C[6]-4:C-3:	C[6a]-3:C-3:O-2:	C(C[6]C[6]2)(CC[6a]O)(I)	C[6](C[6]C[6]HH)2(CCI)	C(C[6a]C[6a]2)(CC[6]I)(OC)	C(C[6]C[6]2)(CC[6a]O)(I)	C[6](C[6]C[6]HH)2(CCI){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]I)(OC)	126.4360	0.000	1	126.4360	0.000	1	126.4360	0.000	1	126.0685	0.270	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:3:3:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C[5]-3:C-3:C-3:	C(C[6]C[6]2)(CC[5]C)(H)	C[6](C[6]C[6]HH)2(CCH)	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	C(C[6]C[6]2)(CC[5]C)(H)	C[6](C[6]C[6]HH)2(CCH){1|C<4>,4|H<1>}	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	127.4020	0.000	1	127.4020	0.000	1	127.4020	0.000	1	127.4020	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	3:4:1:	C[6]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:	C-3:C-4:O-1:	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)	C(CC[6]H)(CCCH)(O)	C(C[6]C[5,6]C[6])(CCO)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH){4|C<4>,4|H<1>}	C(CC[6]H)(CCCH)(O)	131.2824	0.903	5	131.2824	0.815	5	131.2824	0.815	5	131.2824	0.815	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:1:	4:4:3:	4:3:1:	C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C[6]-4:C-3:O-1:	C(C[6]C[6]2)(CC[6]O)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)	C(C[6]C[6]2C)(CC[6]H)(O)	C(C[6]C[6]2)(CC[6]O)(H)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH){1|H<1>,2|C<4>,2|O<2>}	C(C[6]C[6]2C)(CC[6]H)(O)	127.3005	1.109	2	127.3005	1.231	2	127.3005	1.231	2	127.3005	1.231	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	2:2:3:	3:2:1:	C[6]-3:C-3:C-2:	S[6]-2:S[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]S[6]2)(COO)(CN)	C[6](S[6]C[6])2(CCC)	C(CC[6]C)(OC)(O)	C(C[6]S[6]2)(COO)(CN)	C[6](S[6]C[6])2(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(OC)(O)	123.8370	0.272	2	123.8370	0.074	2	123.8370	0.074	2	123.8370	0.074	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:2:3:	3:3:2:	C[6]-3:C-3:C-2:	N[6]-3:N[6]-2:C-3:	C-3:N-3:O-2:	C(C[6]N[6]2)(CNO)(CN)	C[6](N[6]C[6]Zn)(N[6]C[6])(CCC)	C(CC[6]C)(NHH)(OZn)	C(C[6]N[6]2)(CNO)(CN)	C[6](N[6]C[6]Zn)(N[6]C[6])(CCC){3|C<3>}	C(CC[6]C)(NHH)(OZn)	126.1520	0.000	1	126.1520	0.000	1	126.1520	0.000	1	126.1520	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:1:1:	C[6]-3:C-3:N-2:	C[6]-3:N[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(CHH)(NN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(CHH)(NN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(H)2	119.7580	0.000	1	119.7580	0.000	1	119.7580	0.000	1	119.7580	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:1:	C[6]-3:C-3:C-2:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]2)(COO)(CN)	C[6](C[6,6a]C[6,6a]C[6a])2(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6,6a]2)(COO)(CN)	C[6](C[6,6a]C[6,6a]C[6a])2(CCC){1|N<3>,2|H<1>,4|C<3>}	C(CC[6]C)(OC)(O)	126.7250	0.000	1	126.7250	0.000	1	126.7250	0.000	1	124.1231	4.975	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC){1|C<3>,2|H<1>}	C(CC[6]C)(OC)(O)	125.0597	2.264	6	124.6863	3.085	10	124.6863	3.085	10	124.1231	4.975	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|C<3>}	C(CC[6]C)(OC)(O)	124.1287	0.153	3	124.6863	3.085	10	124.6863	3.085	10	124.1231	4.975	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|C<4>}	C(CC[6]C)(OC)(O)	124.1190	0.000	1	124.6863	3.085	10	124.6863	3.085	10	124.1231	4.975	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:1:	C[6]-3:C-3:N-2:	C[6]-3:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(COO)(NN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN)	C(CC[6]N)(OC)(O)	C(C[6]C[6]N[6])(COO)(NN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(OC)(O)	120.0115	1.166	2	120.0115	1.360	2	120.0115	1.360	2	124.1231	4.975	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:1:	C[6]-3:C-3:O-2:	C[6,6a]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(COO)(OC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCO)	C(CC[6]O)(OC)(O)	C(C[6]C[6,6a]C[6])(COO)(OC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]O)(OC)(O)	124.7670	0.000	1	124.7670	0.000	1	124.7670	0.000	1	124.1231	4.975	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:1:	C[6]-3:C-3:S-2:	C[6]-3:C[6]-3:C-3:	C-3:S-2:H-1:	C(C[6]C[6]2)(CHS)(SNi)	C[6](C[6]C[6]H)2(CCS)	C(CC[6]S)(SNi)(H)	C(C[6]C[6]2)(CHS)(SNi)	C[6](C[6]C[6]H)2(CCS){1|N<3>,2|H<1>}	C(CC[6]S)(SNi)(H)	123.7960	1.055	2	123.7960	1.113	2	123.7960	1.113	2	124.1231	4.975	16	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:2:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C-3:C-2:C-2:	C(C[6]C[6]2)(CCC)(CN)	C[6](C[6]C[6]O)2(CCC)	C(CC[6]C)(CN)2	C(C[6]C[6]2)(CCC)(CN)	C[6](C[6]C[6]O)2(CCC){1|C<3>,2|N<3>}	C(CC[6]C)(CN)2	127.1373	0.624	3	127.1373	0.389	3	127.1373	0.389	3	125.6718	8.851	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:2:2:	C[6]-3:C-3:N-2:	C[6]-3:N[6]-3:C-3:	C-3:O-2:O-2:	C(C[6]C[6]N[6])(COO)(NN)	C[6](C[6]C[6]C)(N[6]C[6]H)(CCN)	C(CC[6]N)(OZn)(OC)	C(C[6]C[6]N[6])(COO)(NN)	C[6](C[6]C[6]C)(N[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(OZn)(OC)	121.2750	0.000	1	121.2750	0.000	1	121.2750	0.000	1	125.6718	8.851	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:C-2:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6,6a]C[6])(CC[6a]O)(CC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6,6a]C[6])(CC[6a]O)(CC)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCC){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	123.9280	0.000	1	123.9280	0.000	1	126.5250	13.489	2	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:C-2:	C[6,6a]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6,6a]C[6])(CC[6a]O)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6,6a]C[6])(CC[6a]O)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCC){1|H<1>,1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	129.1220	0.000	1	129.1220	0.000	1	126.5250	13.489	2	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:C-2:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(CN)	C[6](C[6]C[6]H)2(CCC)	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(CC[6a]H)(CN)	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]C)(H)	123.0230	0.446	3	123.0230	0.199	3	123.0230	0.199	3	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:C-2:	C[6]-3:N[6]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]N[6])(CHN)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC)	C(CC[6]C)(NC[6]H)(H)	C(C[6]C[6]N[6])(CHN)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC){1|C<3>,2|H<1>}	C(CC[6]C)(NC[6]H)(H)	122.9730	0.000	1	122.9730	0.000	1	122.9730	0.000	1	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(OFe)	C[6](C[6]C[6]H)2(CCO)	C(CC[6]O)(CCO)(H)	C(C[6]C[6]2)(CCH)(OFe)	C[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	C(CC[6]O)(CCO)(H)	119.8080	0.124	3	119.8080	0.015	3	121.1108	4.506	9	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO)	C(CC[6a]H)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]C[6,6a]O)(C[6]O[6]O)(CCO){2|C<3>}	C(CC[6a]H)(CC[6]O)(H)	124.3830	0.000	1	124.3830	0.000	1	121.1108	4.506	9	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]N[6]O)2(CCO)	C(CC[6a]H)(CC[6]O)(H)	C(C[6]C[6]2)(CCH)(OH)	C[6](C[6]N[6]O)2(CCO){1|C<3>,2|C<4>}	C(CC[6a]H)(CC[6]O)(H)	124.7110	0.000	1	124.7110	0.000	1	121.1108	4.506	9	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(OIr)	C[6](C[6]C[6]H)2(CCO)	C(CC[6]O)(CCO)(H)	C(C[6]C[6]2)(CCH)(OIr)	C[6](C[6]C[6]H)2(CCO){1|N<3>,2|H<1>}	C(CC[6]O)(CCO)(H)	121.5950	0.000	1	121.5950	0.000	1	121.1108	4.506	9	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(OPt)	C[6](C[6]C[6]H)2(CCO)	C(CC[6]O)(CSS)(H)	C(C[6]C[6]2)(CCH)(OPt)	C[6](C[6]C[6]H)2(CCO){1|C<3>,2|H<1>}	C(CC[6]O)(CSS)(H)	119.8420	0.000	1	119.8420	0.000	1	121.1108	4.506	9	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCH)(ORu)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO)	C(CC[6]O)(CCO)(H)	C(C[6]C[6]2)(CCH)(ORu)	C[6](C[6]C[6]H)(C[6]N[6]H)(CCO){1|Ru<9>,1|C<3>,1|H<1>}	C(CC[6]O)(CCO)(H)	120.0210	1.742	2	120.0210	3.036	2	121.1108	4.506	9	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	C[6]-3:N[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(ONi)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCO)	C(CC[6]O)2(H)	C(C[6]C[6]N[6])(CCH)(ONi)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCO){1|C<3>,2|H<1>}	C(CC[6]O)2(H)	118.9210	0.259	2	118.9210	0.067	2	118.9210	0.067	2	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(OCo)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCO)	C(CC[6]O)(CHN)(H)	C(C[6]C[6]N[6])(CCH)(OCo)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	C(CC[6]O)(CHN)(H)	120.5590	0.000	1	120.5590	0.000	1	119.9157	0.651	3	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(OMn)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCO)	C(CC[6]O)(CHN)(H)	C(C[6]C[6]N[6])(CCH)(OMn)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	C(CC[6]O)(CHN)(H)	120.1780	0.000	1	120.1780	0.000	1	119.9157	0.651	3	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:3:1:	C[6]-3:C-3:O-2:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(CCH)(ONi)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCO)	C(CC[6]O)(CHN)(H)	C(C[6]C[6]N[6])(CCH)(ONi)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCO){1|C<3>,2|H<1>}	C(CC[6]O)(CHN)(H)	119.0100	0.000	1	119.0100	0.000	1	119.9157	0.651	3	121.6339	6.988	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:4:1:	C[6]-3:C-3:O-2:	C[6]-3:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CCH)(OC)	C[6](C[6]C[6]O)2(CCO)	C(CC[6]O)(CCCH)(H)	C(C[6]C[6]2)(CCH)(OC)	C[6](C[6]C[6]O)2(CCO){1|C<3>,4|C<4>}	C(CC[6]O)(CCCH)(H)	124.3650	0.000	1	124.3650	0.000	1	124.3650	0.000	1	124.3650	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	3:4:2:	C[6]-3:C-3:N-2:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]N[6])(CCO)(NN)	C[6](N[6]C[6]Zn)(C[6]C[6]C)(CCN)	C(CC[6]N)(CCHH)(OZn)	C(C[6]C[6]N[6])(CCO)(NN)	C[6](N[6]C[6]Zn)(C[6]C[6]C)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(CCHH)(OZn)	119.0920	0.037	2	119.0920	0.001	2	119.0920	0.001	2	119.0920	0.001	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	3:3:3:	4:3:1:	C[6]-3:C-3:C-2:	C[6]-3:N[6]-3:C-3:	C[6]-4:C-3:O-1:	C(C[6]C[6]N[6])(CC[6]O)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC)	C(C[6]C[6]2Cr)(CC[6]C)(O)	C(C[6]C[6]N[6])(CC[6]O)(CN)	C[6](C[6]C[6]H)(N[6]C[6]H)(CCC){1|C<3>,2|H<1>}	C(C[6]C[6]2Cr)(CC[6]C)(O)	121.2760	0.000	1	121.2760	0.000	1	121.2760	0.000	1	121.2760	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:1:1:	C[6]-3:C-3:C-2:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CHH)(CC)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CHH)(CC)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CCC){1|C<4>,1|O<2>,3|H<1>}	C(CC[6]C)(H)2	123.2140	0.000	1	123.2140	0.000	1	123.2140	0.000	1	123.2140	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:2:1:	C[6]-3:C-3:C-2:	C[4,6]-4:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[4,6]C[6])(COO)(CN)	C[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[4,6]C[6])(COO)(CN)	C[6](C[4,6]C[4,6]2H)(C[6]C[6]H)(CCC){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]C)(OC)(O)	125.2690	1.298	2	125.2690	1.685	2	125.2690	1.685	2	125.1580	0.667	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:2:1:	C[6]-3:C-3:C-2:	C[6]-4:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCC){1|C<3>,3|C<4>}	C(CC[6]C)(OC)(O)	125.0725	0.866	4	125.0725	0.749	4	125.0725	0.749	4	125.1580	0.667	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:2:1:	C[6]-3:C-3:O-2:	C[6]-4:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(COO)(OC)	C[6](C[6]C[6]HH)(N[6]N[6]H)(CCO)	C(CC[6]O)(OC)(O)	C(C[6]C[6]N[6])(COO)(OC)	C[6](C[6]C[6]HH)(N[6]N[6]H)(CCO){1|C<3>,2|H<1>}	C(CC[6]O)(OC)(O)	125.2780	0.000	1	125.2780	0.000	1	125.2780	0.000	1	125.1580	0.667	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:3:1:	C[6]-3:C-3:S-2:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCS)	C(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCS){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]S)(H)	124.5150	0.000	1	124.5150	0.000	1	124.5150	0.000	1	124.5150	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	4:3:3:	3:4:3:	C[6]-3:C-3:O-2:	C[6]-4:C[6]-3:C-3:	C-3:C-4:C-3:	C(C[6]C[6]2)(CCC)(OH)	C[6](C[6]C[5,6,6]CH)(C[6]O[6]O)(CCO)	C(CC[6]O)(CH3)(CCC)	C(C[6]C[6]2)(CCC)(OH)	C[6](C[6]C[5,6,6]CH)(C[6]O[6]O)(CCO){3|C<4>}	C(CC[6]O)(CH3)(CCC)	122.7870	0.045	2	122.7870	0.002	2	122.7870	0.002	2	122.7870	0.002	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:2:	4:4:3:	3:2:1:	C[6]-3:C-3:C-2:	C[6]-4:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]2)(COO)(CN)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(OC)(O)	126.3430	0.000	1	126.3430	0.000	1	126.3430	0.000	1	126.3430	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:2:3:	3:2:1:	C[6]-3:C-3:C-3:	S[6]-2:S[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]S[6]2)(CCH)(COO)	C[6](S[6]C[6])2(CCC)	C(CC[6]C)(OC)(O)	C(C[6]S[6]2)(CCH)(COO)	C[6](S[6]C[6])2(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(OC)(O)	121.3910	0.000	1	121.3910	0.000	1	121.3910	0.000	1	120.4905	1.622	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:2:3:	3:2:1:	C[6a]-3:C[6]-3:C-3:	S[6]-2:S[6]-2:C-3:	C-3:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6]S[6]2)(COO)	C[6](S[6]C[6])2(CC[6a]C)	C(CC[6a]C[6])(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6]S[6]2)(COO)	C[6](S[6]C[6])2(CC[6a]C){1|C<4>,4|H<1>}	C(CC[6a]C[6])(OC)(O)	119.5900	0.000	1	119.5900	0.000	1	119.5900	0.000	1	120.4905	1.622	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:2:3:	3:3:1:	C[6]-3:C-3:C-3:	S[6]-2:S[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]S[6]2)(CCH)(COO)	C[6](S[6]C[6])2(CCC)	C(CC[6]C)(CSnH)(H)	C(C[6]S[6]2)(CCH)(COO)	C[6](S[6]C[6])2(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(CSnH)(H)	120.5070	0.000	1	120.5070	0.000	1	120.5070	0.000	1	121.2570	1.125	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:2:3:	3:3:1:	C[6]-3:C-3:N-3:	O[6]-2:N[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]N[6]O[6])(CCH)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CCN)	C(CC[6a]H)(CC[6]N)(H)	C(C[6]N[6]O[6])(CCH)(NCS)	C[6](O[6]C[6,6a])(N[6]C[6])(CCN){1|H<1>,2|C<3>}	C(CC[6a]H)(CC[6]N)(H)	122.0070	0.000	1	122.0070	0.000	1	122.0070	0.000	1	121.2570	1.125	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:2:3:	3:3:3:	C[6]-3:C-3:C-3:	C[6]-2:C[6]-2:C-3:	C[6]-3:C-3:C-3:	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	C[6](C[6]C[6])2(CCC)	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	C[6](C[6]C[6])2(CCC){1|C<2>}	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	114.0905	0.562	2	114.0905	0.316	2	114.0905	0.316	2	115.8868	19.644	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:2:3:	3:3:3:	C[6]-3:C-3:C-3:	C[6]-2:C[6]-2:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	C[6](C[6]C[6])2(CCC)	C(C[6]C[6]2)2(CC[6]C)	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	C[6](C[6]C[6])2(CCC){1|C<2>}	C(C[6]C[6]2)2(CC[6]C)	109.9745	1.084	2	109.9745	1.175	2	109.9745	1.175	2	115.8868	19.644	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:2:3:	3:3:3:	C[6]-3:C[6]-3:C-3:	C[6]-2:C[6]-2:C-3:	C[6]-3:C-3:C-3:	C(C[6]C[6]2)2(CC[6]C)	C[6](C[6]C[6])2(CC[6]C)	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	C(C[6]C[6]2)2(CC[6]C)	C[6](C[6]C[6])2(CC[6]C){1|C<3>}	C(C[6]C[6]2)(CC[6]2)(CC[6]C)	119.7410	0.277	4	119.7410	0.077	4	119.7410	0.077	4	115.8868	19.644	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	2:3:3:	3:1:1:	C[6]-3:C-3:C-3:	O[6]-2:N[6]-3:C-3:	C-3:H-1:O-1:	C(C[6]N[6]O[6])(CHO)2	C[6](O[6]C[6,6a])(N[6]C[6]H)(CCC)	C(CC[6]C)(H)(O)	C(C[6]N[6]O[6])(CHO)2	C[6](O[6]C[6,6a])(N[6]C[6]H)(CCC){1|H<1>,3|C<3>}	C(CC[6]C)(H)(O)	119.8870	0.283	2	119.8870	0.080	2	119.8870	0.080	2	119.8870	0.080	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:1:1:	C[6]-3:N-3:C-3:	C[6]-3:C[6]-2:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NTeC)(CHH)	C[6](C[6]C[6]H)(C[6]C[6])(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]2)(NTeC)(CHH)	C[6](C[6]C[6]H)(C[6]C[6])(CCN){1|C<3>,1|H<1>}	C(CC[6]N)(H)2	114.5790	5.102	2	114.5790	26.035	2	114.5790	26.035	2	114.5790	26.035	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:2:1:	C[6]-3:C-3:C-3:	N[6]-3:N[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]N[6]2)(CC[6a]C)(COO)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CCC)	C(CC[6]C)(OC)(O)	C(C[6]N[6]2)(CC[6a]C)(COO)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CCC){1|C<4>,2|C<3>,2|O<1>}	C(CC[6]C)(OC)(O)	114.0980	0.000	1	114.0980	0.000	1	114.0980	0.000	1	114.0980	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:3:1:	C[6]-3:C-3:C-3:	C[6]-3:O[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]O[6])(CC[6a]H)(CC[6a]O)	C[6](C[6]C[6a]C[6])(O[6]C[6])(CCC)	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]O[6])(CC[6a]H)(CC[6a]O)	C[6](C[6]C[6a]C[6])(O[6]C[6])(CCC){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(H)	125.9795	0.431	2	125.9795	0.185	2	125.9795	0.185	2	119.2948	30.234	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:3:1:	C[6]-3:C-3:C-3:	C[6]-3:O[6]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]O[6])(CC[6a]H)(CC[6a]O)	C[6](C[6]C[6a]C[6])(O[6]C[6])(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]O[6])(CC[6a]H)(CC[6a]O)	C[6](C[6]C[6a]C[6])(O[6]C[6])(CCC){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	114.4695	0.315	2	114.4695	0.099	2	114.4695	0.099	2	119.2948	30.234	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:3:1:	C[6]-3:C[6a]-3:C-3:	C[6,6a]-3:O[6]-2:C-3:	C-3:C-3:H-1:	C(C[6]C[6,6a]O[6])(C[6a]C[6a]2)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CC[6a]C)	C(CC[6a]C[6])(CCH)(H)	C(C[6]C[6,6a]O[6])(C[6a]C[6a]2)(CCH)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CC[6a]C){1|H<1>,1|N<2>,3|C<3>}	C(CC[6a]C[6])(CCH)(H)	119.4400	0.000	1	119.4400	0.000	1	119.4400	0.000	1	119.2948	30.234	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:3:1:	C[6]-3:C[6a]-3:C-3:	C[6,6a]-3:O[6]-2:C-3:	C-3:N-3:H-1:	C(C[6]C[6,6a]O[6])(C[6a]C[6a]2)(CHN)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CC[6a]C)	C(CC[6a]C[6])(NCC)(H)	C(C[6]C[6,6a]O[6])(C[6a]C[6a]2)(CHN)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]B[6])(CC[6a]C){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	C(CC[6a]C[6])(NCC)(H)	115.4310	0.000	1	115.4310	0.000	1	115.4310	0.000	1	119.2948	30.234	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:3:3:	C[6]-3:C-3:C-3:	N[6]-3:N[6]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[6]N[6]2)(CC[6a]C)(COO)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CCC)	C(C[6a]C[6a]2)(CC[6]C)(COO)	C(C[6]N[6]2)(CC[6a]C)(COO)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CCC){1|C<4>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(CC[6]C)(COO)	124.9370	0.000	1	124.9370	0.000	1	124.9370	0.000	1	122.1700	7.293	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:3:3:	C[6]-3:C-3:N-3:	C[6]-3:C[6]-2:C-3:	C[6]-3:C-3:N-3:	C(C[6]C[6]2)(CC[6]N)(NCdN)	C[6](C[6]C[6]H)(C[6]C[6])(CCN)	C(C[6]C[6]2)(CC[6]N)(NCdN)	C(C[6]C[6]2)(CC[6]N)(NCdN)	C[6](C[6]C[6]H)(C[6]C[6])(CCN){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]N)(NCdN)	119.5410	0.000	1	119.5410	0.000	1	120.7865	3.103	2	122.1700	7.293	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:2:3:	3:3:3:	C[6]-3:C-3:N-3:	C[6]-3:C[6]-2:C-3:	C[6]-3:C-3:N-3:	C(C[6]C[6]2)(CC[6]N)(NCuN)	C[6](C[6]C[6]H)(C[6]C[6])(CCN)	C(C[6]C[6]2)(CC[6]N)(NCuN)	C(C[6]C[6]2)(CC[6]N)(NCuN)	C[6](C[6]C[6]H)(C[6]C[6])(CCN){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6]N)(NCuN)	122.0320	0.000	1	122.0320	0.000	1	120.7865	3.103	2	122.1700	7.293	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:O-1:	C(C[6]C[6]2)(CHO)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(H)(O)	C(C[6]C[6]2)(CHO)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(CC[6]C)(H)(O)	123.5235	0.213	2	123.5235	0.045	2	123.5235	0.045	2	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[6]Al)(CHH)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6]Al)(CHH)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(H)2	119.4250	0.000	1	119.4250	0.000	1	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[6]Sn)(CHH)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6]Sn)(CHH)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(H)2	119.4500	0.000	1	119.4500	0.000	1	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[6a]Al)(CHH)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Al)(CHH)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	C(CC[6]N)(H)2	121.0590	0.000	1	121.0590	0.000	1	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[6a]Co)(CHH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Co)(CHH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	C(CC[6]N)(H)2	122.0230	0.000	1	122.0230	0.000	1	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[6a]Mg)(CHH)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Mg)(CHH)	C[6](N[6]C[6]Mg)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	C(CC[6]N)(H)2	118.4745	0.773	2	118.4745	0.597	2	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[6a]Zn)(CHH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6a]Zn)(CHH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCN){1|C<3>,1|H<1>,1|O<2>}	C(CC[6]N)(H)2	120.3920	0.000	1	120.3920	0.000	1	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NMnC)(CHH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NMnC)(CHH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CCN){1|H<1>,2|C<3>}	C(CC[6]N)(H)2	119.3450	0.000	1	119.3450	0.000	1	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:1:1:	C[6]-3:N-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NPdN)(CHH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NPdN)(CHH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(H)2	120.9970	0.000	1	120.9970	0.000	1	119.9600	1.583	9	120.6079	3.349	11	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:2:1:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:O-2:H-1:	C(C[6]C[6]2)(CHO)(CNN)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCC)	C(CC[6]C)(OC)(H)	C(C[6]C[6]2)(CHO)(CNN)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCC){1|C<2>,2|H<1>}	C(CC[6]C)(OC)(H)	123.7760	0.000	1	123.7760	0.000	1	123.7760	0.000	1	120.2933	10.344	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:2:1:	C[6]-3:C-3:C-3:	C[6]-3:N[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(CC[6a]C)(COO)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]N[6])(CC[6a]C)(COO)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCC){1|C<3>,2|H<1>}	C(CC[6]C)(OC)(O)	117.4350	0.000	1	117.4350	0.000	1	117.4350	0.000	1	120.2933	10.344	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:2:1:	C[6a]-3:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(COO)	C[6](C[6]O[6]O)2(CC[6a]C)	C(CC[6a]C[6])(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2)(COO)	C[6](C[6]O[6]O)2(CC[6a]C){1|C<4>}	C(CC[6a]C[6])(OC)(O)	119.6690	0.000	1	119.6690	0.000	1	119.6690	0.000	1	120.2933	10.344	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:2:2:	C[6]-3:C-3:C-3:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:C-2:C-2:	C(C[6]C[5a,6]2)(CC[5]C)(CCC)	C[6](C[5a,6]N[5a,6]C[5a])2(CCC)	C(CC[6]C)(CN)2	C(C[6]C[5a,6]2)(CC[5]C)(CCC)	C[6](C[5a,6]N[5a,6]C[5a])2(CCC){1|B<4>,2|H<1>,4|C<3>}	C(CC[6]C)(CN)2	120.0030	0.000	1	120.0030	0.000	1	120.0030	0.000	1	117.3640	13.929	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:2:2:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-2:C-2:	C(C[6]C[6]2)(CC[5]C)(CCC)	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(CN)2	C(C[6]C[6]2)(CC[5]C)(CCC)	C[6](C[6]C[6]H)2(CCC){1|C<3>}	C(CC[6]C)(CN)2	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	117.3640	13.929	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:C-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:C-3:O-1:	C(C[6]C[6]N[6])(CCO)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC)	C(CC[6]C)(CCC)(O)	C(C[6]C[6]N[6])(CCO)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC){1|Cl<1>,2|C<3>}	C(CC[6]C)(CCC)(O)	118.6670	0.000	1	118.6670	0.000	1	119.0080	0.233	2	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:C-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:C-3:O-1:	C(C[6]C[6]N[6])(CCO)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC)	C(CC[6]C)(CCN)(O)	C(C[6]C[6]N[6])(CCO)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC){1|Cl<1>,2|C<3>}	C(CC[6]C)(CCN)(O)	119.3490	0.000	1	119.3490	0.000	1	119.0080	0.233	2	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:C-3:C-3:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	C[6](N[6]C[6,6a]Pt)(C[6]C[6]H)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	C[6](N[6]C[6,6a]Pt)(C[6]C[6]H)(CCC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	114.9310	0.440	2	114.9310	0.193	2	117.2655	7.405	4	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:C-3:C-3:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]N[6])(CC[6a]O)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	119.6000	0.471	2	119.6000	0.222	2	117.2655	7.405	4	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:C-3:N-3:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]N[6])(CC[6a]O)(NCuO)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN)	C(C[6a]C[6a]N[6a])(CC[6]N)(O)	C(C[6]C[6]N[6])(CC[6a]O)(NCuO)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(C[6a]C[6a]N[6a])(CC[6]N)(O)	119.3610	0.000	1	119.3610	0.000	1	119.3610	0.000	1	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:O-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(OCuEr)(CCH)	C[6](N[6]C[6]Er)(C[6]C[6]H)(CCO)	C(CC[6]O)(CCO)(H)	C(C[6]C[6]N[6])(OCuEr)(CCH)	C[6](N[6]C[6]Er)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	C(CC[6]O)(CCO)(H)	119.4772	0.119	4	119.4772	0.014	4	119.3217	0.306	12	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:O-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(OEuNi)(CCH)	C[6](N[6]C[6]Eu)(C[6]C[6]H)(CCO)	C(CC[6]O)(CCO)(H)	C(C[6]C[6]N[6])(OEuNi)(CCH)	C[6](N[6]C[6]Eu)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	C(CC[6]O)(CCO)(H)	119.5037	0.600	4	119.5037	0.360	4	119.3217	0.306	12	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6]-3:O-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]N[6])(ONiSm)(CCH)	C[6](N[6]C[6]Sm)(C[6]C[6]H)(CCO)	C(CC[6]O)(CCO)(H)	C(C[6]C[6]N[6])(ONiSm)(CCH)	C[6](N[6]C[6]Sm)(C[6]C[6]H)(CCO){1|H<1>,2|C<3>}	C(CC[6]O)(CCO)(H)	118.9843	0.719	4	118.9843	0.518	4	119.3217	0.306	12	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCH)	C[6](C[6]C[6]H)2(CC[6a]C)	C(CC[6a]C[6])(CCH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCH)	C[6](C[6]C[6]H)2(CC[6a]C){1|C<3>,2|H<1>}	C(CC[6a]C[6])(CCH)(H)	124.8110	0.000	1	124.8110	0.000	1	124.8110	0.000	1	119.1555	3.816	20	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:2:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:N-3:N-2:	C(C[6]C[6]2)(CHO)(CNN)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCC)	C(CC[6]C)(NCC)(NS)	C(C[6]C[6]2)(CHO)(CNN)	C[6](C[6]C[6]C)(C[6]C[6]H)(CCC){1|C<2>,2|H<1>}	C(CC[6]C)(NCC)(NS)	118.8700	0.000	1	118.8700	0.000	1	118.8700	0.000	1	119.0200	0.045	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:2:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C[5]-3:C-3:C-2:	C(C[6]C[6]2)(CC[5]C)(CCC)	C[6](C[6]C[6]H)2(CCC)	C(C[5]S[5]2)(CC[6]C)(CN)	C(C[6]C[6]2)(CC[5]C)(CCC)	C[6](C[6]C[6]H)2(CCC){1|C<3>}	C(C[5]S[5]2)(CC[6]C)(CN)	119.1700	0.000	1	119.1700	0.000	1	119.1700	0.000	1	119.0200	0.045	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C-3:C[5]-3:C[6]-3:	C[6]-3:C[6]-3:C-3:	C-3:C[5]-3:C[6]-3:	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C[6](C[6]C[6]H)2(CC[5]C)	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C[6](C[6]C[6]H)2(CC[5]C){1|N<3>,2|H<1>}	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	118.2760	1.530	2	118.2760	2.341	2	118.2760	2.341	2	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(CCC)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CC[5a]C)	C(CC[5a]C[6])(COO)2	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(CCC)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CC[5a]C){1|H<1>,2|C<3>}	C(CC[5a]C[6])(COO)2	121.5215	0.009	2	121.5215	0.000	2	121.5215	0.000	2	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[6]C[6]2)(CC[6a]Sn)(CC[6a]C)	C[6](C[6]C[6]H)2(CCC)	C(C[6a]C[6a]2)(CC[6a]Sn)(CC[6]C)	C(C[6]C[6]2)(CC[6a]Sn)(CC[6a]C)	C[6](C[6]C[6]H)2(CCC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6a]Sn)(CC[6]C)	117.7490	0.000	1	117.7490	0.000	1	117.7490	0.000	1	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C-3:C-3:	C[6]-3:N[6]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[6]C[6]N[6])(CC[6a]C)(COO)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(CCH)	C(C[6]C[6]N[6])(CC[6a]C)(COO)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]C)(CCH)	119.6190	0.000	1	119.6190	0.000	1	119.6190	0.000	1	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C-3:N-3:	C[6]-3:C[6]-3:C-3:	C-3:C-3:C-3:	C(C[6]C[6]2)(CCC)(NCH)	C[6](C[6]N[6]O)2(CCN)	C(CC[6]N)(CCH)(COO)	C(C[6]C[6]2)(CCC)(NCH)	C[6](C[6]N[6]O)2(CCN){1|C<3>,2|C<4>}	C(CC[6]N)(CCH)(COO)	120.0480	0.000	1	120.0480	0.000	1	120.0480	0.000	1	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:N-3:	C(C[6]C[6]2)(CC[6]N)(NCdN)	C[6](C[6]C[6]H)2(CCN)	C(C[6]C[6]2)(CC[6]N)(NCdN)	C(C[6]C[6]2)(CC[6]N)(NCdN)	C[6](C[6]C[6]H)2(CCN){1|C<2>,2|H<1>}	C(C[6]C[6]2)(CC[6]N)(NCdN)	119.4230	0.000	1	119.4230	0.000	1	120.4840	2.251	2	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6]-3:C-3:N-3:	C(C[6]C[6]2)(CC[6]N)(NCuN)	C[6](C[6]C[6]H)2(CCN)	C(C[6]C[6]2)(CC[6]N)(NCuN)	C(C[6]C[6]2)(CC[6]N)(NCuN)	C[6](C[6]C[6]H)2(CCN){1|C<3>,1|H<1>}	C(C[6]C[6]2)(CC[6]N)(NCuN)	121.5450	0.000	1	121.5450	0.000	1	120.4840	2.251	2	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C-3:N-3:	C[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:N-3:	C(C[6]C[6]2)(CC[6a]N)(NCuN)	C[6](C[6]C[6]H)2(CCN)	C(C[6a]C[6a]2)(CC[6]N)(NCuN)	C(C[6]C[6]2)(CC[6a]N)(NCuN)	C[6](C[6]C[6]H)2(CCN){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6]N)(NCuN)	121.4110	0.000	1	121.4110	0.000	1	121.4110	0.000	1	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]N[6])2(CC[6]2)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]C)	C(C[6]C[6]N[6])2(CC[6]2)	C(C[6]C[6]N[6])2(CC[6]2)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]C){1|C<3>,2|H<1>}	C(C[6]C[6]N[6])2(CC[6]2)	122.1070	0.170	2	122.1070	0.029	2	122.1070	0.029	2	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:3:	C[6]-3:C[6]-3:C-3:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6]C[6]N[6])2(CC[6a]2)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]C)	C(C[6a]C[6a]2)2(CC[6]2)	C(C[6]C[6]N[6])2(CC[6a]2)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]C){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)2(CC[6]2)	120.1575	0.957	2	120.1575	0.915	2	120.1575	0.915	2	120.2799	2.432	14	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:3:4:	C[6]-3:C-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:N-3:C-4:	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	C[6](N[6]C[6,6a]Pt)(C[6]C[6]H)(CCC)	C(CC[6]C)(NPtN)(CH3)	C(C[6]C[6]N[6])(CC[6a]O)(CCN)	C[6](N[6]C[6,6a]Pt)(C[6]C[6]H)(CCC){1|H<1>,2|C<3>}	C(CC[6]C)(NPtN)(CH3)	128.9160	0.315	2	128.9160	0.099	2	128.9160	0.099	2	128.9160	0.099	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:1:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(CH3)(O)	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(CC[6]C)(CH3)(O)	120.1789	1.167	8	120.1789	1.361	8	120.1789	1.361	8	120.4071	6.266	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:1:	C[6]-3:C-3:C-3:	N[6]-3:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]N[6])(CCO)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC)	C(CC[6]C)(CH3)(O)	C(C[6]C[6]N[6])(CCO)2	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CCC){1|C<3>,1|H<1>,1|N<2>}	C(CC[6]C)(CH3)(O)	120.6630	0.781	2	120.6630	0.609	2	120.6630	0.609	2	120.4071	6.266	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:1:	C[6]-3:C-3:C-3:	N[6]-3:N[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]N[6]2)(CCO)2	C[6](N[6]C[6]H)2(CCC)	C(CC[6]C)(CH3)(O)	C(C[6]N[6]2)(CCO)2	C[6](N[6]C[6]H)2(CCC){1|N<3>,2|O<1>}	C(CC[6]C)(CH3)(O)	117.5865	0.469	2	117.5865	0.220	2	117.5865	0.220	2	120.4071	6.266	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[6]-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:P-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(CHP)	C[6](C[6]C[6]O)2(CC[6a]C)	C(CC[6a]C[6])(PC[6a]2Rh)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CHP)	C[6](C[6]C[6]O)2(CC[6a]C){1|C<3>,2|H<1>}	C(CC[6a]C[6])(PC[6a]2Rh)(H)	127.3620	0.000	1	127.3620	0.000	1	127.3620	0.000	1	120.4071	6.266	13	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:2:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(CH3)(OBe)	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(CC[6]C)(CH3)(OBe)	119.6995	2.358	2	119.6995	5.561	2	118.8146	4.438	18	118.8146	4.438	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:2:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(CH3)(OH)	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(CC[6]C)(CH3)(OH)	120.2999	0.474	8	120.2999	0.225	8	118.8146	4.438	18	118.8146	4.438	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:2:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(CH3)(OIr)	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(CC[6]C)(CH3)(OIr)	116.5542	1.920	6	116.5542	3.685	6	118.8146	4.438	18	118.8146	4.438	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	3:4:2:	C[6]-3:C-3:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-4:O-2:	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC)	C(CC[6]C)(CH3)(ONi)	C(C[6]C[6]2)(CCO)2	C[6](C[6]C[6]H)2(CCC){1|C<3>,1|H<1>}	C(CC[6]C)(CH3)(ONi)	118.7695	0.111	2	118.7695	0.012	2	118.8146	4.438	18	118.8146	4.438	18	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:3:3:	4:3:3:	C[6]-3:C-3:C-3:	C[5a,6]-3:C[5a,6]-3:C-3:	C[5]-4:C-3:C-3:	C(C[6]C[5a,6]2)(CC[5]C)(CCC)	C[6](C[5a,6]N[5a,6]C[5a])2(CCC)	C(C[5]C[5]2Fe)(CC[6]C)(CCC)	C(C[6]C[5a,6]2)(CC[5]C)(CCC)	C[6](C[5a,6]N[5a,6]C[5a])2(CCC){1|B<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2Fe)(CC[6]C)(CCC)	119.8290	0.000	1	119.8290	0.000	1	119.8290	0.000	1	119.8290	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:4:3:	3:2:1:	C[6]-3:C[5a]-3:C-3:	N[6]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(CC[5a]C)	C(CC[5a]C[6])(OC)(O)	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(CC[5a]C){2|C<3>}	C(CC[5a]C[6])(OC)(O)	119.6190	0.000	1	119.6190	0.000	1	119.6190	0.000	1	120.9700	6.925	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:4:3:	3:2:1:	C[6]-3:C[6a]-3:C-3:	C[6,6a]-3:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]C)	C(CC[6a]C[6])(OH)(O)	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]C){1|C<4>,2|C<3>,3|H<1>}	C(CC[6a]C[6])(OH)(O)	123.8280	0.059	2	123.8280	0.004	2	123.8280	0.004	2	120.9700	6.925	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:4:3:	3:2:1:	C[6]-3:N[6]-3:C-3:	C[6]-3:C[6]-4:C-3:	C-3:C-2:H-1:	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CN[6]C)	C(CC[6]N[6])(CN)(H)	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CN[6]C){2|C<3>,2|H<1>}	C(CC[6]N[6])(CN)(H)	118.7240	0.000	1	118.7240	0.000	1	118.7875	0.008	2	120.9700	6.925	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	3:4:3:	3:2:1:	C[6]-3:N[6]-3:C-3:	C[6]-3:C[6]-4:C-3:	C-3:C-2:H-1:	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C[6])(C[6]S[6]HH)(CN[6]C)	C(CC[6]N[6])(CN)(H)	C(C[6]C[6]2)(N[6]C[6]2)(CCH)	C[6](C[6]C[6,6a]C[6])(C[6]S[6]HH)(CN[6]C){1|C<4>,1|H<1>,3|C<3>}	C(CC[6]N[6])(CN)(H)	118.8510	0.000	1	118.8510	0.000	1	118.7875	0.008	2	120.9700	6.925	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:1:1:	C[6]-3:C-3:C-3:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CCC)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CCC)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC){1|C<3>,1|O<2>,2|H<1>}	C(CC[6]C)(H)2	123.1810	0.000	1	123.1810	0.000	1	122.2752	0.310	5	122.2752	0.310	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:1:1:	C[6]-3:C-3:C-3:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CC[6]C)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CC[6]C)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC){1|C<3>,1|O<2>,2|H<1>}	C(CC[6]C)(H)2	122.0487	0.268	4	122.0487	0.072	4	122.2752	0.310	5	122.2752	0.310	5	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:2:1:	C[6]-3:P-3:C-3:	C[6]-4:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(PC[6a]2)(COO)	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCP)	C(CC[6]P)(OC)(O)	C(C[6]C[6]2)(PC[6a]2)(COO)	C[6](C[6]C[6]CH)(C[6]O[6]O)(CCP){1|B<4>,2|H<1>}	C(CC[6]P)(OC)(O)	123.0940	0.000	1	123.0940	0.000	1	123.0940	0.000	1	123.0940	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:3:1:	C[6]-3:C-3:C-3:	C[5,6]-4:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[5,6]C[6])(CC[6a]O)(CCH)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CCC)	C(CC[6a]O)(CC[6]C)(H)	C(C[6]C[5,6]C[6])(CC[6a]O)(CCH)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CCC){1|N<3>,2|O<1>,4|C<3>}	C(CC[6a]O)(CC[6]C)(H)	123.8460	0.386	2	123.8460	0.149	2	123.8460	0.149	2	120.9315	11.459	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:3:1:	C[6]-3:C-3:C-3:	C[5,6]-4:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[5,6]C[6])(CC[6a]O)(CCH)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[5,6]C[6])(CC[6a]O)(CCH)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]O)(CCC){1|N<3>,2|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	118.0170	0.501	2	118.0170	0.251	2	118.0170	0.251	2	120.9315	11.459	4	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:3:3:	C[6]-3:C-3:C-3:	C[6]-4:C[6]-3:C-3:	C-3:C-3:C-3:	C(C[6]C[6]2)(CCC)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC)	C(CC[6]C)(CCC)(CHH)	C(C[6]C[6]2)(CCC)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC){1|C<3>,1|O<2>,2|H<1>}	C(CC[6]C)(CCC)(CHH)	117.8690	0.000	1	117.8690	0.000	1	117.8690	0.000	1	120.1628	4.334	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:3:3:	C[6]-3:C-3:C-3:	C[6]-4:C[6]-3:C-3:	C[6]-3:C-3:C-3:	C(C[6]C[6]2)(CC[6]C)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC)	C(C[6]C[6]2)(CC[6]C)(CHH)	C(C[6]C[6]2)(CC[6]C)(CHH)	C[6](C[6]N[6]HH)(C[6]C[6]H)(CCC){1|C<3>,1|O<2>,2|H<1>}	C(C[6]C[6]2)(CC[6]C)(CHH)	118.5983	0.593	4	118.5983	0.351	4	118.5983	0.351	4	120.1628	4.334	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:3:3:	C[6a]-3:C-3:C[6]-3:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:C[6]-3:	C(C[6a]C[6a]2)(CC[6a]C[6])(C[6]C[6]2)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[6])(C[6]C[6]2)	C(C[6a]C[6a]2)(CC[6a]C[6])(C[6]C[6]2)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6a]C){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[6])(C[6]C[6]2)	122.3007	0.307	4	122.3007	0.094	4	122.3007	0.094	4	120.1628	4.334	9	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:3:4:	C[6a]-3:C[6]-3:C-3:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]C)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]C)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CC[6a]C){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[6])(CCHH)	120.1100	0.000	1	120.1100	0.000	1	120.1100	0.000	1	120.1100	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:3:	4:3:3:	3:4:1:	C[6a]-3:C[6]-3:C-3:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(CCH)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CC[6a]C)	C(CC[6a]C[6])(CHHO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CCH)	C[6](C[6]C[6]HH)(C[6]O[6]C)(CC[6a]C){1|C<4>,2|H<1>}	C(CC[6a]C[6])(CHHO)(H)	119.3770	0.000	1	119.3770	0.000	1	119.3770	0.000	1	119.3770	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	2:4:3:	3:3:1:	C[6]-3:C-3:C-4:	O[6]-2:C[6]-4:C-3:	C[5a]-3:C-3:O-1:	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC)	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	119.1340	0.000	1	119.1340	0.000	1	119.1340	0.000	1	119.1340	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C-3:C-4:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:O-3:	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(OZn2)	C(C[6]C[6]N[6])(CC[6a]O)(CH3)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]C)(OZn2)	124.6754	0.293	5	124.6754	0.086	5	124.6754	0.086	5	122.8241	10.193	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	3:3:3:	3:3:3:	C[6]-3:C-3:Si-4:	N[6]-3:C[6]-3:C-3:	C[6a]-3:C-3:N-3:	C(C[6]C[6]N[6])(CC[6a]N)(SiC3)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC)	C(C[6a]C[6a]2)(CC[6]Si)(NAlSi)	C(C[6]C[6]N[6])(CC[6a]N)(SiC3)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]Si)(NAlSi)	118.1960	0.918	2	118.1960	0.842	2	118.1960	0.842	2	122.8241	10.193	7	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	3:4:3:	3:3:1:	C[6]-3:C-3:C-4:	N[5,6]-3:C[6]-4:C-3:	C[6a]-3:C-3:O-1:	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	C[6](N[5,6]C[4,5,6]S[5])(C[6]C[6]HH)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]N[5,6]C[6])(CC[6a]O)(CH3)	C[6](N[5,6]C[4,5,6]S[5])(C[6]C[6]HH)(CCC){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	120.1430	0.000	1	120.1430	0.000	1	120.1430	0.000	1	120.1430	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	4:2:3:	3:3:1:	C[6]-3:C-3:C-4:	C[6]-4:O[6]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	118.8510	0.000	1	118.8510	0.000	1	119.2790	0.366	2	119.2790	0.366	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	4:2:3:	3:3:1:	C[6]-3:C-3:C-4:	C[6]-4:O[6]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]O[6])(CC[6a]O)(CH3)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC){1|H<1>,1|N<3>,2|C<3>}	C(C[6a]C[6a]2)(CC[6]C)(O)	119.7070	0.000	1	119.7070	0.000	1	119.2790	0.366	2	119.2790	0.366	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	4:3:3:	3:3:1:	C[6]-3:C-3:C-4:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(CHHO)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(CC[6a]H)(CHHO)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]C)(H)	122.3580	0.000	1	122.3580	0.000	1	122.3580	0.000	1	123.5223	1.017	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:3:4:	4:3:3:	3:3:1:	C[6]-3:C-3:C-4:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6]C[6]2)(CC[6a]O)(CH3)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(O)	C(C[6]C[6]2)(CC[6a]O)(CH3)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCC){1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]C)(O)	124.1045	0.036	2	124.1045	0.001	2	124.1045	0.001	2	123.5223	1.017	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	2:3:3:	3:4:1:	C[6]-3:C-4:C-3:	N[6]-2:C[6]-3:C-3:	C-3:C-4:O-1:	C(C[6]C[6]N[6])(CH3)(CCO)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCC)	C(CC[6]C)(CH3)(O)	C(C[6]C[6]N[6])(CH3)(CCO)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCC){2|C<4>}	C(CC[6]C)(CH3)(O)	122.9190	0.000	1	122.9190	0.000	1	122.9190	0.000	1	122.9190	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	2:4:3:	3:2:1:	C[6]-3:C-4:C-3:	O[6]-2:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC){1|H<1>,3|C<3>}	C(CC[6]C)(OC)(O)	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	2:4:3:	3:4:1:	C[6]-3:C-4:C-3:	O[6]-2:C[6]-4:C-3:	C-3:C-4:O-1:	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC)	C(CC[6]C)(CH3)(O)	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCC){1|H<1>,3|C<3>}	C(CC[6]C)(CH3)(O)	122.1255	0.419	2	122.1255	0.176	2	122.1255	0.176	2	122.1255	0.176	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]C)2(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]C)2(CCC){1|O<1>,1|O<2>,2|H<1>}	C(CC[6]C)(H)2	119.0810	0.000	1	119.6503	0.250	3	119.8012	0.342	6	120.2259	2.125	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]C)2(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]C)2(CCC){2|C<3>,2|C<4>}	C(CC[6]C)(H)2	119.9350	0.115	2	119.6503	0.250	3	119.8012	0.342	6	120.2259	2.125	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCC){1|O<2>,2|C<4>,2|H<1>}	C(CC[6]C)(H)2	119.1300	0.000	1	119.1300	0.000	1	119.8012	0.342	6	120.2259	2.125	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]H)(C[6]N[6]C)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CH3)(CHH)	C[6](C[6]C[6]H)(C[6]N[6]C)(CCC){1|C<4>,1|S<4>,2|H<1>}	C(CC[6]C)(H)2	120.3630	0.249	2	120.3630	0.062	2	119.8012	0.342	6	120.2259	2.125	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:1:1:	C[6]-3:C-4:C-3:	S[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]S[6])(CH3)(CHH)	C[6](S[6]C[6a]C[6])(C[6]B[6]H)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]S[6])(CH3)(CHH)	C[6](S[6]C[6a]C[6])(C[6]B[6]H)(CCC){6|C<3>}	C(CC[6]C)(H)2	123.6020	0.000	1	123.6020	0.000	1	123.6020	0.000	1	120.2259	2.125	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:1:1:	C[6]-3:N-4:C-3:	N[6]-3:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]N[6])(NC[6]SiSn)(CHH)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN)	C(CC[6]N)(H)2	C(C[6]C[6]N[6])(NC[6]SiSn)(CHH)	C[6](N[6]C[6]Sn)(C[6]C[6]H)(CCN){1|C<3>,2|H<1>}	C(CC[6]N)(H)2	119.3980	0.000	1	119.3980	0.000	1	119.3980	0.000	1	120.2259	2.125	8	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:2:1:	C[6]-3:C-4:C-3:	C[6,6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6,6]C[6])(CH3)(COO)	C[6](C[6,6]C[5,6,6]2)(C[6]C[6]O)(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6,6]C[6])(CH3)(COO)	C[6](C[6,6]C[5,6,6]2)(C[6]C[6]O)(CCC){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[6]C)(OC)(O)	121.5010	0.000	1	121.5010	0.000	1	121.5010	0.000	1	121.3207	0.132	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:2:1:	C[6]-3:P-4:C-3:	N[6]-3:C[6]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(PZnCC)(COO)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCP)	C(CC[6]P)(OSi)(O)	C(C[6]C[6]N[6])(PZnCC)(COO)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CCP){1|C<3>,2|H<1>}	C(CC[6]P)(OSi)(O)	121.2305	0.465	2	121.2305	0.216	2	121.2305	0.216	2	121.3207	0.132	3	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:3:1:	C[6]-3:C-4:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CCHH)(CCH)	C[6](C[6]C[6]H)2(CCC)	C(CC[5]H)(CC[6]C)(H)	C(C[6]C[6]2)(CCHH)(CCH)	C[6](C[6]C[6]H)2(CCC){1|N<3>,2|H<1>}	C(CC[5]H)(CC[6]C)(H)	119.8000	0.000	1	119.8000	0.000	1	123.1925	23.018	2	123.1925	23.018	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:3:1:	C[6]-3:C-4:C-3:	C[6]-3:C[6]-3:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CH3)(CCH)	C[6](C[6]Si[5,6]H)(C[6]C[6]C)(CCC)	C(CC[6]C)(CCH)(H)	C(C[6]C[6]2)(CH3)(CCH)	C[6](C[6]Si[5,6]H)(C[6]C[6]C)(CCC){1|C<3>,3|C<4>}	C(CC[6]C)(CCH)(H)	126.5850	0.000	1	126.5850	0.000	1	123.1925	23.018	2	123.1925	23.018	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:3:3:	3:4:3:	C[6]-3:C-4:C-3:	N[6]-3:N[6]-3:C-3:	C-3:C-4:C-3:	C(C[6]N[6]2)(CCHH)(CCC)	C[6](N[6]C[6]C)(N[6]C[6]H)(CCC)	C(CC[6]C)(CCFF)(CCC)	C(C[6]N[6]2)(CCHH)(CCC)	C[6](N[6]C[6]C)(N[6]C[6]H)(CCC){1|C<4>,4|H<1>}	C(CC[6]C)(CCFF)(CCC)	116.1730	0.013	2	116.1730	0.000	2	116.1730	0.000	2	116.1730	0.000	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:4:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6,6]-3:C[6]-4:C-3:	C-3:H-1:H-1:	C(C[6]C[6,6]C[6])(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6,6]C[6])(CH3)(CHH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCC){1|C<3>,3|C<4>,4|H<1>}	C(CC[6]C)(H)2	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	3:4:3:	3:4:1:	C[6]-3:C-4:C-3:	N[5,6]-3:C[6]-4:C-3:	C-3:C-4:O-1:	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]HH)(CCC)	C(CC[6]C)(CH3)(O)	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C[6](N[5,6]C[5,6]S[5])(C[6]C[6]HH)(CCC){1|H<1>,2|O<1>,4|C<3>}	C(CC[6]C)(CH3)(O)	117.7420	0.000	1	117.7420	0.000	1	117.7420	0.000	1	117.7420	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:2:3:	3:2:1:	C[6]-3:C-4:C-3:	C[6]-4:O[6]-2:C-3:	C-3:O-2:O-1:	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCC){1|H<1>,3|C<3>}	C(CC[6]C)(OC)(O)	120.8240	0.957	2	120.8240	0.917	2	120.8240	0.917	2	120.8240	0.917	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:2:3:	3:4:1:	C[6]-3:C-4:C-3:	C[6]-4:O[6]-2:C-3:	C-3:C-4:O-1:	C(C[6]C[6]O[6])(CH3)(CCO)	C[6](C[6]C[6]HH)(O[6]C[6])(CCC)	C(CC[6]C)(CCHH)(O)	C(C[6]C[6]O[6])(CH3)(CCO)	C[6](C[6]C[6]HH)(O[6]C[6])(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[6]C)(CCHH)(O)	121.7230	0.000	1	121.8525	0.034	2	121.8525	0.034	2	121.8525	0.034	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:2:3:	3:4:1:	C[6]-3:C-4:C-3:	C[6]-4:O[6]-2:C-3:	C-3:C-4:O-1:	C(C[6]C[6]O[6])(CH3)(CCO)	C[6](C[6]C[6]HH)(O[6]C[6])(CCC)	C(CC[6]C)(CCHH)(O)	C(C[6]C[6]O[6])(CH3)(CCO)	C[6](C[6]C[6]HH)(O[6]C[6])(CCC){1|H<1>,3|C<3>}	C(CC[6]C)(CCHH)(O)	121.9820	0.000	1	121.8525	0.034	2	121.8525	0.034	2	121.8525	0.034	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CCHH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CCHH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	C(CC[6]C)(H)2	122.8910	1.646	2	122.8910	2.710	2	122.5876	1.006	5	122.4440	0.928	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CC[5a]HH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CC[5a]HH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	C(CC[6]C)(H)2	122.2220	0.000	1	122.2220	0.000	1	122.5876	1.006	5	122.4440	0.928	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CN[5]HH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5]HH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	C(CC[6]C)(H)2	123.1620	0.000	1	123.1620	0.000	1	122.5876	1.006	5	122.4440	0.928	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:1:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(CN[5a]HH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]2)(CN[5a]HH)(CHH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	C(CC[6]C)(H)2	121.7720	0.000	1	121.7720	0.000	1	122.5876	1.006	5	122.4440	0.928	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:1:1:	C[6]-3:C-4:C-3:	P[6]-4:C[6]-3:C-3:	C-3:H-1:H-1:	C(C[6]C[6]P[6])(CH3)(CHH)	C[6](P[6]C[6a]2C[6])(C[6]B[6]H)(CCC)	C(CC[6]C)(H)2	C(C[6]C[6]P[6])(CH3)(CHH)	C[6](P[6]C[6a]2C[6])(C[6]B[6]H)(CCC){1|H<1>,2|C<4>,6|C<3>}	C(CC[6]C)(H)2	121.7260	0.000	1	121.7260	0.000	1	121.7260	0.000	1	122.4440	0.928	6	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:2:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-3:C-3:	C-3:C-2:H-1:	C(C[6]C[6]2)(CH3)(CCH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC)	C(CC[6]C)(CC)(H)	C(C[6]C[6]2)(CH3)(CCH)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]C)(CCC){1|N<3>,2|C<3>,4|H<1>}	C(CC[6]C)(CC)(H)	121.2750	0.000	2	121.2750	0.000	2	121.2750	0.000	2	121.2750	0.000	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:3:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC)	C(C[6a]C[6a]2)(CC[6]C)(H)	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	C[6](C[6]C[5,6]HH)(C[6]C[6]C)(CCC){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6]C)(H)	119.4485	0.692	2	119.4485	0.479	2	119.4485	0.479	2	119.4485	0.479	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:3:3:	3:4:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-3:C-3:	C-3:C-4:H-1:	C(C[6]C[6]2)(CH3)(CCH)	C[6](C[6]C[3,6]CH)(C[6]C[6]H)(CCC)	C(CC[6]C)(CCHH)(H)	C(C[6]C[6]2)(CH3)(CCH)	C[6](C[6]C[3,6]CH)(C[6]C[6]H)(CCC){2|C<4>,3|H<1>}	C(CC[6]C)(CCHH)(H)	123.8800	0.000	1	123.8800	0.000	1	123.8800	0.000	1	123.8800	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:4:3:	3:2:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(CH3)(COO)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)	C(CC[6]C)(OC)(O)	C(C[6]C[6]2)(CH3)(COO)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]C)(OC)(O)	121.1670	0.000	1	121.1670	0.000	1	121.1670	0.000	1	121.1670	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:4:3:	3:3:1:	C[6]-3:C-4:C-3:	C[5,6]-4:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[5,6]C[6])(CH3)(CCH)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCC)	C(CC[6]C)(CCH)(H)	C(C[6]C[5,6]C[6])(CH3)(CCH)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCC){3|C<3>,3|C<4>}	C(CC[6]C)(CCH)(H)	120.3270	0.000	1	120.3270	0.000	1	120.3270	0.000	1	121.1810	1.459	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:4:3:	3:3:1:	C[6]-3:C-4:C-3:	C[6]-4:C[6]-4:C-3:	C-3:C-3:H-1:	C(C[6]C[6]2)(CHHN)(CCH)	C[6](C[6]C[6]HH)2(CCC)	C(CC[6a]C)(CC[6]C)(H)	C(C[6]C[6]2)(CHHN)(CCH)	C[6](C[6]C[6]HH)2(CCC){1|C<4>,4|H<1>}	C(CC[6a]C)(CC[6]C)(H)	122.0350	0.000	1	122.0350	0.000	1	122.0350	0.000	1	121.1810	1.459	2	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	3:4:3:	4:4:3:	4:3:3:	C[6]-3:S-4:C-3:	C[6]-4:C[6]-4:C-3:	P-4:C-3:C-3:	C(C[6]C[6]2)(SC[6a]OO)(CCP)	C[6](C[6]C[6]HH)2(CCS)	C(PC[6a]2O)(CC[6]S)(CHH)	C(C[6]C[6]2)(SC[6a]OO)(CCP)	C[6](C[6]C[6]HH)2(CCS){1|C<4>,4|H<1>}	C(PC[6a]2O)(CC[6]S)(CHH)	125.2830	0.000	1	125.2830	0.000	1	125.2830	0.000	1	125.2830	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	4:3:3:	4:3:3:	3:3:1:	P[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(P[6]O[6]2O)(C[6]C[6]2)(CC[6a]H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CP[6]C)	C(C[6a]C[6a]2)(CC[6]P[6])(H)	C(P[6]O[6]2O)(C[6]C[6]2)(CC[6a]H)	C[6](C[6]C[6]HN)(C[6]C[6]H)(CP[6]C){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6]P[6])(H)	126.2210	0.000	1	126.2210	0.000	1	126.2210	0.000	1	126.2210	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334
930	762	930	0:SP2_SP2_SP2	C	C[6]	C	4:3:3:	4:4:3:	4:3:3:	P[6]-4:C[6]-3:C-3:	C[6]-4:C[6]-4:C-3:	C[5]-4:C-3:C-3:	C(P[6]O[6]2O)(C[6]C[6]2)(CC[5]C)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CP[6]C)	C(C[5]C[5,6a]C[6a]O[5])(CC[6]P[6])(CHH)	C(P[6]O[6]2O)(C[6]C[6]2)(CC[5]C)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CP[6]C){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5,6a]C[6a]O[5])(CC[6]P[6])(CHH)	123.8770	0.000	1	123.8770	0.000	1	123.8770	0.000	1	123.8770	0.000	1	124.7403	11.647	1309	124.7400	11.588	1334