930	466	876	0:SP2_SP-NON_SP3	C	C[6]	H	4:2:1:	3:4:4:3:	2:3:	C[6]-4:H-2:H-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-2:C-3:	C(C[6]C[6,6]C[6]C)(HC)(H)	C[6](C[6,6]C[4,4,6,6]C[6,6])(C[6]C[6]HH)(CH3)(CHH)	H(CC[3x4])(CC[6]H)	C(C[6]C[6,6]C[6]C)(HC)(H)	C[6](C[6,6]C[4,4,6,6]C[6,6])(C[6]C[6]HH)(CH3)(CHH){2|C<3>,2|H<1>,3|C<4>}	H(CC[3x4])(CC[6]H)	107.2950	0.000	1	107.2950	0.000	1	107.2950	0.000	1	107.2950	0.000	1	107.2950	0.000	1	107.2950	0.000	1
930	466	880	0:SP2_SP3_SP3	C	C[3x6]	Si	4:3:4:	4:4:4:3:	3:4:4:4:	C[3x6]-4:Si-3:Si-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[3x6]C[6,6]3)(SiLiSi)(SiC3)	C[3x6](C[6,6]C[3x6]HH)3(CSi2)	Si(CC[3x6]Si)(CC3)2(CH3)	C(C[3x6]C[6,6]3)(SiLiSi)(SiC3)	C[3x6](C[6,6]C[3x6]HH)3(CSi2){3|C<4>,3|H<1>}	Si(CC[3x6]Si)(CC3)2(CH3)	121.9215	1.954	2	121.9215	3.817	2	121.9215	3.817	2	121.9215	3.817	2	121.9215	3.817	2	116.9419	14.173	7
930	466	880	0:SP2_SP3_SP3	C	C[6]	Si	4:3:4:	3:3:3:1:	3:4:4:4:	C[6]-4:C-3:Si-4:	N[6]-3:C[6]-3:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[6]C[6]N[6]H)(CAlSi)(SiC3)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC)(H)	Si(CC[6]C)(CH3)3	C(C[6]C[6]N[6]H)(CAlSi)(SiC3)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC)(H){1|C<3>,2|H<1>}	Si(CC[6]C)(CH3)3	113.3805	0.424	2	113.3805	0.179	2	113.3805	0.179	2	113.3805	0.179	2	114.9500	2.947	5	116.9419	14.173	7
930	466	880	0:SP2_SP3_SP3	C	C[6]	Si	4:3:4:	4:4:3:1:	3:4:4:4:	C[6]-4:C-3:Si-4:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[6]C[6]2H)(CC[6a]B)(SiC3)	C[6](C[6]C[6]HH)2(CSiC)(H)	Si(CC[6]C)(CH3)3	C(C[6]C[6]2H)(CC[6a]B)(SiC3)	C[6](C[6]C[6]HH)2(CSiC)(H){1|C<4>,4|H<1>}	Si(CC[6]C)(CH3)3	115.2445	0.081	2	115.2445	0.007	2	115.2445	0.007	2	115.2445	0.007	2	114.9500	2.947	5	116.9419	14.173	7
930	466	880	0:SP2_SP3_SP3	C	C[6]	Si	4:4:3:	4:4:3:1:	3:4:4:4:	C[6]-4:Si-4:C-3:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[6]C[6]2H)(SiC3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H)	Si(CC[6]C)(CH3)3	C(C[6]C[6]2H)(SiC3)(CHH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H){1|C<4>,4|H<1>}	Si(CC[6]C)(CH3)3	117.5000	0.000	1	117.5000	0.000	1	117.5000	0.000	1	117.5000	0.000	1	114.9500	2.947	5	116.9419	14.173	7
930	466	882	0:SP2_SP3_SP3	C	C[3x6]	P[4]	4:3:3:	4:4:4:3:	3:3:2:	C[3x6]-4:C[5]-3:P[4]-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:P[4]-3:P[4]-2:	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4])	P[4](CC[3x6]C[5])(P[4]C[4]C)(P[4]C[4])	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4]){3|C<4>,3|H<1>}	P[4](CC[3x6]C[5])(P[4]C[4]C)(P[4]C[4]){1|C<4>}	125.0380	0.000	1	125.0380	0.000	1	125.0380	0.000	1	125.0380	0.000	1	124.1215	1.680	2	124.1215	1.680	2
930	466	882	0:SP2_SP3_SP3	C	C[3x6]	P[4]	4:3:3:	4:4:4:3:	3:3:3:	C[3x6]-4:P[4]-3:C[5]-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[4]-3:C-3:P[4]-3:	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4])	P[4](C[4]C[3x6]P[4])(CC[3x6]C[5])(P[4]P[4]C)	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4]){3|C<4>,3|H<1>}	P[4](C[4]C[3x6]P[4])(CC[3x6]C[5])(P[4]P[4]C){3|C<4>}	123.2050	0.000	1	123.2050	0.000	1	123.2050	0.000	1	123.2050	0.000	1	124.1215	1.680	2	124.1215	1.680	2
930	466	892	0:SP2_SP3_SP3	C	C[6]	N	4:4:1:	4:4:4:3:	3:1:1:1:	C[6]-4:N-4:H-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[6]C[6,6]C[6]C)(NH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHN)	N(CC[6]H)(H)3	C(C[6]C[6,6]C[6]C)(NH3)(H)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHN){1|C<3>,3|C<4>,4|H<1>}	N(CC[6]H)(H)3	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	2:4:1:	4:4:4:3:	6:3:	O-2:C[3x6]-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	B[5x3,5x5,20x6]-6:C-3:	C(OB[5x3,5x5,20x6])(C[3x6]C[6,6]3)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CC[3x6]O)	C(OB[5x3,5x5,20x6])(C[3x6]C[6,6]3)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CC[3x6]O)	112.0360	0.805	2	112.0360	0.648	2	112.0360	0.648	2	112.0360	0.648	2	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	3:3:3:3:	3:4:	C[3x6]-4:O-2:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-3:	C-3:C-4:	C(C[3x6]C[6,6,6a]3)(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[6,6,6a]3)(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(COO){1|C<4>,3|H<1>,6|C<3>}	O(CC[3x6]O)(CH3)	110.4510	0.161	2	110.4510	0.026	2	110.4510	0.026	2	110.4510	0.026	2	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	3:3:4:3:	3:4:	C[3x6]-4:O-2:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-3:	C-3:C-4:	C(C[3x6]C[6,6,6a]2C[5,6,6])(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[6,6,6a]2C[5,6,6])(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	O(CC[3x6]O)(CH3)	110.7980	0.000	1	110.7980	0.000	1	110.7980	0.000	1	110.7980	0.000	1	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:3:3:3:	3:4:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C-3:C-4:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(COO){1|C<4>,3|H<1>}	O(CC[3x6]O)(CH3)	110.9220	0.000	1	110.9220	0.000	1	110.9220	0.000	1	110.9220	0.000	1	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:4:	C[3x6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO){2|C<4>,2|O<2>,4|C<3>}	O(CC[3x6]O)(CH3)	112.7805	0.019	2	112.7805	0.000	2	112.7850	0.000	3	112.8586	0.044	5	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:4:	C[3x6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	O(CC[3x6]O)(CH3)	112.7940	0.000	1	112.7940	0.000	1	112.7850	0.000	3	112.8586	0.044	5	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:4:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]O)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]O)(COO){2|C<4>,4|C<3>}	O(CC[3x6]O)(CH3)	112.7080	0.000	1	112.7080	0.000	1	112.9690	0.136	2	112.8586	0.044	5	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:4:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO)	O(CC[3x6]O)(CCHH)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(CC[3x6]O)(CCHH)	113.2300	0.000	1	113.2300	0.000	1	112.9690	0.136	2	112.8586	0.044	5	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:H-1:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[3x6]O)(H)	113.5314	0.907	15	113.3575	0.674	24	113.6320	1.491	27	113.6320	1.491	27	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:H-1:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|N<3>,2|H<1>,3|C<4>}	O(CC[3x6]O)(H)	112.8555	0.718	2	113.3575	0.674	24	113.6320	1.491	27	113.6320	1.491	27	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:H-1:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|O<2>,2|H<1>,3|C<4>}	O(CC[3x6]O)(H)	113.2190	0.000	1	113.3575	0.674	24	113.6320	1.491	27	113.6320	1.491	27	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:H-1:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<3>,3|C<4>}	O(CC[3x6]O)(H)	113.1132	0.653	6	113.3575	0.674	24	113.6320	1.491	27	113.6320	1.491	27	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:H-1:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO)	O(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO){3|C<4>,4|H<1>}	O(CC[3x6]O)(H)	115.4070	0.000	1	115.4070	0.000	1	113.6320	1.491	27	113.6320	1.491	27	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:H-1:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO)	O(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO){1|O<1>,2|C<4>,3|H<1>}	O(CC[3x6]O)(H)	114.2040	0.000	1	114.2040	0.000	1	113.6320	1.491	27	113.6320	1.491	27	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:H-1:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO)	O(CC[3x6]O)(H)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	O(CC[3x6]O)(H)	117.8720	0.000	1	117.8720	0.000	1	113.6320	1.491	27	113.6320	1.491	27	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:N-3:	C(C[3x6]C[6,6]3)(ON)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)(NCH)	C(C[3x6]C[6,6]3)(ON)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[3x6]O)(NCH)	110.5420	0.000	1	110.5420	0.000	1	110.5420	0.000	1	111.2800	1.244	3	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[6a]-3:C-3:	C(C[3x6]C[6,6]3)(OC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(C[6a]C[6a]2)(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(C[6a]C[6a]2)(CC[3x6]O)	112.5630	0.000	1	112.5630	0.000	1	112.5630	0.000	1	111.2800	1.244	3	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	N[5]-3:C-3:	C(C[3x6]C[6,6]3)(ON[5])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(N[5]C[5]2)(CC[3x6]O)	C(C[3x6]C[6,6]3)(ON[5])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(N[5]C[5]2)(CC[3x6]O)	110.7350	0.000	1	110.7350	0.000	1	110.7350	0.000	1	111.2800	1.244	3	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x6]-4:O-2:O-1:	C[4x6]-4:C[5,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	O(CC[3x6]O)(CH3)	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	111.8721	0.166	10	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x6]-4:O-2:O-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO){1|Si<4>,3|O<2>,4|C<4>,4|H<1>}	O(CC[3x6]O)(CH3)	112.1050	0.000	1	112.1050	0.000	1	112.1050	0.000	1	111.8721	0.166	10	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO){1|O<2>,3|C<4>}	O(CC[3x6]O)(CH3)	111.5250	0.008	2	111.5250	0.000	2	111.9363	0.122	8	111.8721	0.166	10	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO)	O(CC[3x6]O)(CH3)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	O(CC[3x6]O)(CH3)	112.0733	0.284	6	112.0733	0.080	6	111.9363	0.122	8	111.8721	0.166	10	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	4:3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-4:C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[6a]CH)(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[6a]CH)(CC[3x6]O)	112.4740	0.000	1	112.4740	0.000	1	112.2960	0.063	2	112.2960	0.063	2	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	4:3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-4:C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[6a]HH)(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[6a]HH)(CC[3x6]O)	112.1180	0.000	1	112.1180	0.000	1	112.2960	0.063	2	112.2960	0.063	2	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:2:	4:4:4:3:	3:4:	C[3x6]-4:C-3:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:Si-4:	C(C[3x6]C[6,6]3)(CC[6a]C)(OSi)	C[3x6](C[6,6]C[3x6]HH)3(CCO)	O(CC[3x6]C)(SiC3)	C(C[3x6]C[6,6]3)(CC[6a]C)(OSi)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	O(CC[3x6]C)(SiC3)	111.1440	0.000	1	111.1440	0.000	1	111.1440	0.000	1	111.1440	0.000	1	112.7286	1.899	54	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	2:2:3:3:	3:4:	C[6,6]-4:O-2:O-1:	O[6,6]-2:O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]O[6,6]C[6]O[6])(OC)(O)	C[6,6](O[6,6]C[6,6])(O[6]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]O[6,6]C[6]O[6])(OC)(O)	C[6,6](O[6,6]C[6,6])(O[6]C[6,6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6,6]O)(CCHH)	109.7820	0.000	1	109.7820	0.000	1	109.7820	0.000	1	109.7820	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:2:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:O[6]-2:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HO)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HO)(COO){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6,6]O)(CH3)	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]O)(C[6]C[6]HH)(COO){2|C<3>,3|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	111.7370	0.000	1	111.7370	0.000	1	111.7370	0.000	1	111.4100	0.278	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]N[5,6]O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]N[5,6]O)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)(CH3)	110.8020	0.000	1	110.8020	0.000	1	111.2465	0.395	2	111.4100	0.278	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6])(C[6]C[6a]C[6])(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6])(C[6]C[6a]C[6])(C[6]C[6]HH)(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)(CCHH)	111.6910	0.000	1	111.6910	0.000	1	111.2465	0.395	2	111.4100	0.278	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C)(C[6]C[6]CC)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C)(C[6]C[6]CC)(C[6]C[6]O)(COO){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(CC[6,6]O)(CH3)	109.3130	0.119	2	109.3130	0.014	2	110.0223	1.517	3	110.0223	1.517	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]C[6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]C[6]H)(COO){1|O<2>,1|S<4>,4|C<3>}	O(CC[6,6]O)(CH3)	111.4410	0.000	1	111.4410	0.000	1	110.0223	1.517	3	110.0223	1.517	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6,6]O)(H)	113.7680	1.820	2	114.4460	3.035	3	114.2585	2.164	4	114.2585	2.164	4	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){3|C<4>,6|H<1>}	O(CC[6,6]O)(H)	115.8020	0.000	1	114.4460	3.035	3	114.2585	2.164	4	114.2585	2.164	4	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){3|C<3>,5|H<1>}	O(CC[6,6]O)(H)	113.6960	0.000	1	113.6960	0.000	1	114.2585	2.164	4	114.2585	2.164	4	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[5a,6]-3:C[3x6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO){2|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)(CH3)	112.8600	0.000	1	112.8600	0.000	1	112.8600	0.000	1	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	O(CC[6,6]O)(CH3)	111.1170	0.000	1	111.1170	0.000	1	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)(CCHH)	112.0260	0.000	1	112.0260	0.000	1	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[6,6]O)(CH3)	111.7170	0.000	1	111.8717	0.591	3	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6,6]O)(CH3)	111.9490	1.071	2	111.8717	0.591	3	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CC3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)(CC3)	110.4560	0.000	1	110.4560	0.000	1	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	112.7680	0.000	1	112.7680	0.000	1	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO){1|S<4>,3|C<3>,3|C<4>}	O(CC[6,6]O)(CH3)	111.7100	0.000	1	111.7100	0.000	1	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[6,6]O)(CH3)	111.8790	0.000	1	111.8790	0.000	1	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	O(CC[6,6]O)(CH3)	109.0930	0.000	2	109.0930	0.000	2	111.2506	1.581	11	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO){2|C<4>,2|O<2>,3|C<3>,3|H<1>}	O(CC[6,6]O)(CH3)	111.7750	0.000	1	111.7750	0.000	1	111.7750	0.000	1	111.4148	1.527	13	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:2:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C-3:C-4:	C(C[6,6]C[6,6]O[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]O[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6,6]O)(CH3)	113.0380	0.000	1	113.0380	0.000	1	113.0380	0.000	1	113.0380	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(O[6]C[6,6a])(C[6]O[6]O)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(O[6]C[6,6a])(C[6]O[6]O)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CCHH)	111.6440	0.000	1	111.6440	0.000	1	111.6440	0.000	1	111.6440	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6,6]O)(CH3)	113.4780	0.000	1	113.4780	0.000	1	111.8065	5.588	2	111.8065	5.588	2	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(CC[6,6]O)(CH3)	110.1350	0.000	1	110.1350	0.000	1	111.8065	5.588	2	111.8065	5.588	2	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:2:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CCHH)	109.8090	0.000	1	109.8090	0.000	1	109.8090	0.000	1	109.8090	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:1:	3:4:	C[6,6]-4:O-2:O-1:	P[3x6]-4:N[3x6]-3:C-3:H-1:	C-3:C-4:	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	C[6,6](P[3x6]C[6,6]2O)(N[3x6]C[6,6]2)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	C[6,6](P[3x6]C[6,6]2O)(N[3x6]C[6,6]2)(COO)(H){2|N<3>,8|H<1>}	O(CC[6,6]O)(CH3)	110.4220	0.000	1	110.4220	0.000	1	110.4220	0.000	1	110.4220	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:1:	4:3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:H-1:	C[5]-4:C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H)	O(C[5]C[5,5]C[5]H)(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	O(C[5]C[5,5]C[5]H)(CC[6,6]O)	111.1325	0.528	2	111.1325	0.279	2	111.1325	0.279	2	111.1325	0.279	2	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:2:	3:1:	C[6,6]-4:O-2:O-1:	C[4,6,6]-4:C[6,6]-3:C-3:O-2:	C-3:H-1:	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]O)(COO)(OH)	O(CC[6,6]O)(H)	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]O)(COO)(OH){3|C<4>,4|H<1>}	O(CC[6,6]O)(H)	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	O(CC[6,6]O)(CH3)	109.7383	0.212	3	109.7383	0.045	3	109.7383	0.045	3	109.7383	0.045	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){5|C<4>,7|H<1>}	O(CC[6,6]O)(H)	115.3075	2.534	4	115.3075	6.423	4	115.3075	6.423	4	115.3075	6.423	4	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<4>,4|C<3>}	O(CC[6,6]O)(CH3)	108.9580	0.000	1	108.9580	0.000	1	110.8349	1.144	8	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,3|H<1>,5|C<4>}	O(CC[6,6]O)(CH3)	111.1023	0.909	3	111.1030	0.663	7	110.8349	1.144	8	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,4|H<1>,5|C<4>}	O(CC[6,6]O)(CH3)	112.2880	0.000	1	111.1030	0.663	7	110.8349	1.144	8	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	110.2780	0.000	1	111.1030	0.663	7	110.8349	1.144	8	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)(CH3)	110.9240	0.421	2	111.1030	0.663	7	110.8349	1.144	8	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,8|H<1>}	O(CC[6,6]O)(CCHH)	111.8540	0.000	1	111.8540	0.000	1	111.8540	0.000	1	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	O(CC[6,6]O)(CH3)	111.5837	2.317	4	111.5837	5.366	4	111.7229	1.137	31	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	112.0830	0.290	2	112.0830	0.084	2	111.7229	1.137	31	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	111.6696	0.867	17	111.6854	0.643	23	111.7229	1.137	31	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){3|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	111.7303	0.650	6	111.6854	0.643	23	111.7229	1.137	31	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Pt<4>,3|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	112.0720	1.775	2	112.0720	3.150	2	111.7229	1.137	31	111.5486	1.211	40	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:2:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3,6,6]-4:C[6]-4:O[6]-2:C-3:	C-3:C-4:	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]HH)(O[6]N[6])(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]HH)(O[6]N[6])(COO){1|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)(CCHH)	111.7790	0.000	1	111.7790	0.000	1	111.7790	0.000	1	111.2880	0.560	4	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:2:3:	3:4:	C[6,6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:O[6]-2:C-3:	C-3:C-4:	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	C[6,6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[5,6,6]HO)(O[6]C[5,6])(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	C[6,6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[5,6,6]HO)(O[6]C[5,6])(COO){1|N<3>,2|C<3>,6|C<4>}	O(CC[6,6]O)(CH3)	111.1415	1.165	2	111.1415	1.356	2	111.1415	1.356	2	111.2880	0.560	4	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:2:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-2:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO){1|S<4>,6|C<3>}	O(CC[6,6]O)(CH3)	111.0900	0.000	1	111.0900	0.000	1	111.0900	0.000	1	111.2880	0.560	4	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)(H)	114.6664	3.918	7	114.6664	15.349	7	113.1743	8.707	19	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)(H)	111.4861	1.565	8	111.7919	2.985	9	113.1743	8.707	19	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)(H)	114.2380	0.000	1	111.7919	2.985	9	113.1743	8.707	19	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)(H)	115.9350	0.000	1	115.9350	0.000	1	113.1743	8.707	19	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)(H)	112.7925	0.234	2	112.7925	0.055	2	113.1743	8.707	19	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)(H)	122.4720	0.000	1	122.4720	0.000	1	116.6983	15.065	4	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)(H)	115.1055	0.295	2	114.7737	0.374	3	116.6983	15.065	4	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:1:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,6|H<1>}	O(CC[6,6]O)(H)	114.1100	0.000	1	114.7737	0.374	3	116.6983	15.065	4	113.7872	11.044	23	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)(CHH)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[6,6]O)(CHH)	112.0410	0.000	1	112.0410	0.000	1	112.0410	0.000	1	112.0410	0.000	1	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<2>,3|C<4>,6|H<1>}	O(CC[6,6]O)(CH3)	110.1990	0.000	1	110.1990	0.000	1	110.8925	1.470	4	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	O(CC[6,6]O)(CH3)	110.1970	0.000	1	110.1970	0.000	1	110.8925	1.470	4	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	O(CC[6,6]O)(CH3)	111.5870	1.575	2	111.5870	2.482	2	110.8925	1.470	4	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6,6]O)(CH3)	111.1950	0.038	2	111.1950	0.001	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6,6]O)(CH3)	111.1050	1.195	2	111.1050	1.428	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)(CCHH)	110.7775	0.090	2	110.7775	0.008	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)(CH3)	110.6460	0.000	1	110.6460	0.000	1	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[6,6]O)(CCHH)	112.1240	0.000	1	112.1240	0.000	1	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)(CCHH)	110.2985	0.403	4	110.2985	0.163	4	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	O(CC[6,6]O)(CH3)	110.4540	0.000	1	110.4540	0.000	1	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[6,6]O)(CCHH)	111.5520	0.000	1	111.5520	0.000	1	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[6,6]O)(CH3)	109.9905	0.381	2	109.9905	0.145	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	111.7170	0.000	1	111.7170	0.000	1	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,4|H<1>}	O(CC[6,6]O)(CCHH)	111.5640	0.000	1	111.9685	0.327	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)(CCHH)	112.3730	0.000	1	111.9685	0.327	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	111.9370	0.000	1	111.8460	0.017	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){2|C<3>,3|C<4>}	O(CC[6,6]O)(CH3)	111.7550	0.000	1	111.8460	0.017	2	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6,6]O)(CH3)	111.4780	0.000	1	110.7873	0.600	3	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	O(CC[6,6]O)(CH3)	110.4420	0.696	2	110.7873	0.600	3	110.9922	0.599	24	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)(CH3)	110.6825	0.142	2	110.6825	0.020	2	110.6825	0.020	2	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)(CH3)	109.5820	0.000	1	111.4140	6.712	2	111.1397	3.582	3	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|H<1>,3|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	113.2460	0.000	1	111.4140	6.712	2	111.1397	3.582	3	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)(CH3)	110.5910	0.000	1	110.5910	0.000	1	111.1397	3.582	3	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)(CH3)	110.5730	0.000	1	110.5730	0.000	1	110.5730	0.000	1	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	O(CC[6,6]O)(CC3)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|O<1>,2|N<3>,3|C<3>,4|H<1>}	O(CC[6,6]O)(CC3)	107.6030	0.000	1	107.6030	0.000	1	111.1910	8.246	4	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O(CC[6,6]O)(CCHH)	112.3870	1.946	3	112.3870	3.786	3	111.1910	8.246	4	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6,6]O)(CCHH)	110.3630	0.000	1	110.3630	0.000	1	111.2175	1.460	2	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H){1|H<1>,2|O<2>,5|C<3>}	O(CC[6,6]O)(CH3)	112.0720	0.000	1	112.0720	0.000	1	111.2175	1.460	2	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H){4|C<3>}	O(CC[6,6]O)(CH3)	111.5300	0.000	1	111.5300	0.000	1	111.0048	1.220	8	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	O(CC[6,6]O)(CH3)	110.7340	0.000	1	110.7340	0.000	1	111.0048	1.220	8	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H){1|O<1>,4|C<3>}	O(CC[6,6]O)(CCHH)	110.3360	0.905	2	110.3360	0.819	2	111.0048	1.220	8	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	O(CC[6,6]O)(CCHH)	111.6190	0.000	1	111.6190	0.000	1	111.0048	1.220	8	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6,6]O)(CCHH)	110.3190	0.000	1	110.1630	0.049	2	111.0048	1.220	8	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){2|H<1>,3|C<3>}	O(CC[6,6]O)(CCHH)	110.0070	0.000	1	110.1630	0.049	2	111.0048	1.220	8	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)(CH3)	113.1570	0.000	1	113.1570	0.000	1	111.0048	1.220	8	110.9995	1.294	48	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:2:	3:1:	C[6,6]-4:O-2:O-1:	C[4,6,6]-4:C[6,6]-4:C-3:O-2:	C-3:H-1:	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH)	O(CC[6,6]O)(H)	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH){3|C<4>,4|H<1>}	O(CC[6,6]O)(H)	113.7045	1.793	2	113.7045	3.213	2	113.7045	3.213	2	113.7045	3.213	2	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2{1|H<1>,4|C<3>}	O(CC[6,6]O)(CCHH)	109.8260	0.066	2	109.8260	0.004	2	109.7236	0.215	7	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	O(CC[6,6]O)(CH3)	109.6813	0.647	4	109.6813	0.418	4	109.7236	0.215	7	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6,6]O)(CH3)	109.6880	0.000	1	109.6880	0.000	1	109.7236	0.215	7	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:N-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH){2|C<4>,5|H<1>}	O(CC[6,6]O)(CH3)	114.3790	0.000	1	114.3790	0.000	1	114.3790	0.000	1	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)(CCHH)	111.6180	0.574	2	111.6180	0.330	2	111.6180	0.330	2	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)(CH3)	110.6310	0.000	1	110.6310	0.000	1	111.3465	1.024	2	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6,6]O)(CH3)	112.0620	0.000	1	112.0620	0.000	1	111.3465	1.024	2	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|O<2>,4|C<4>,6|H<1>}	O(CC[6,6]O)(CH3)	111.2380	0.000	1	111.2380	0.000	1	109.7548	2.008	5	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO){1|O<2>,2|C<3>,2|H<1>,2|O<1>,3|C<4>}	O(CC[6,6]O)(CH3)	109.5410	0.195	2	109.5410	0.038	2	109.7548	2.008	5	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,3|C<4>,9|H<1>}	O(CC[6,6]O)(CH3)	107.6230	0.000	1	109.2270	5.146	2	109.7548	2.008	5	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,4|C<4>,8|H<1>}	O(CC[6,6]O)(CH3)	110.8310	0.000	1	109.2270	5.146	2	109.7548	2.008	5	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO){2|O<2>,3|C<3>,3|H<1>}	O(CC[6,6]O)(CH3)	110.8000	0.000	1	110.8000	0.000	1	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6,6]O)(CH3)	110.6080	0.000	1	110.6080	0.000	1	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<3>,3|C<4>,4|H<1>}	O(CC[6,6]O)(CH3)	112.4040	0.000	1	112.4040	0.000	1	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CC3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	O(CC[6,6]O)(CC3)	110.1440	0.000	1	110.1440	0.000	1	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)(CCHH)	111.8890	0.403	2	111.8890	0.162	2	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,4|C<3>}	O(CC[6,6]O)(CH3)	111.2692	0.272	4	111.2692	0.074	4	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO){1|H<1>,5|C<3>}	O(CC[6,6]O)(CCHH)	110.6320	0.000	1	110.6320	0.000	1	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,4|C<4>,4|H<1>}	O(CC[6,6]O)(CH3)	111.8845	0.146	2	111.8845	0.021	2	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO){1|S<4>,2|C<3>,5|H<1>}	O(CC[6,6]O)(CH3)	113.2030	0.000	1	113.2030	0.000	1	111.4582	0.676	14	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:N[6]-3:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	O(CC[6,6]O)(CH3)	112.7150	0.000	1	112.7150	0.000	1	112.7150	0.000	1	110.9462	1.833	32	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO){1|O<2>,5|C<4>,7|H<1>}	O(CC[6,6]O)(H)	112.6610	0.000	1	112.6610	0.000	1	112.6610	0.000	1	113.6289	4.268	8	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(CC[6,6]O)(H)	112.8260	1.380	2	113.8402	5.716	6	113.7671	4.801	7	113.6289	4.268	8	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6,6]O)(H)	114.2940	0.000	1	113.8402	5.716	6	113.7671	4.801	7	113.6289	4.268	8	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)(H)	118.2920	0.000	1	113.8402	5.716	6	113.7671	4.801	7	113.6289	4.268	8	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){4|C<4>,6|H<1>}	O(CC[6,6]O)(H)	112.4015	0.674	2	113.8402	5.716	6	113.7671	4.801	7	113.6289	4.268	8	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(H)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO){3|C<3>,6|H<1>}	O(CC[6,6]O)(H)	113.3290	0.000	1	113.3290	0.000	1	113.7671	4.801	7	113.6289	4.268	8	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	109.8530	0.000	1	109.8530	0.000	1	110.9785	2.534	2	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6,6]O)(CH3)	112.1040	0.000	1	112.1040	0.000	1	110.9785	2.534	2	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)(CH3)	109.8710	0.000	1	109.8710	0.000	1	110.8587	3.834	3	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[6,6]O)(CH3)	113.1140	0.000	1	113.1140	0.000	1	110.8587	3.834	3	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO){1|N<3>,2|C<3>,2|C<4>}	O(CC[6,6]O)(CH3)	109.5910	0.000	1	109.5910	0.000	1	110.8587	3.834	3	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO){4|C<4>,4|H<1>}	O(CC[6,6]O)(CH3)	113.2600	0.000	1	113.2600	0.000	1	113.3737	0.118	3	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){1|O<2>,4|C<4>,4|H<1>}	O(CC[6,6]O)(CCHH)	113.7590	0.000	1	113.4305	0.216	2	113.3737	0.118	3	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){4|C<4>,5|H<1>}	O(CC[6,6]O)(CCHH)	113.1020	0.000	1	113.4305	0.216	2	113.3737	0.118	3	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,4|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	112.0340	0.000	1	112.0340	0.000	1	112.0340	0.000	1	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO){1|C<3>,6|C<4>,6|H<1>}	O(CC[6,6]O)(CH3)	113.7010	0.000	1	113.7010	0.000	1	113.7010	0.000	1	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	O(CC[6,6]O)(CCHH)	112.6380	0.000	1	112.4097	0.080	3	112.6305	0.248	4	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,9|H<1>}	O(CC[6,6]O)(CCHH)	112.2955	0.285	2	112.4097	0.080	3	112.6305	0.248	4	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO){1|C<3>,4|C<4>,6|H<1>}	O(CC[6,6]O)(CH3)	113.2930	0.000	1	113.2930	0.000	1	112.6305	0.248	4	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO){1|S<4>,6|C<3>}	O(CC[6,6]O)(CH3)	111.1440	0.000	1	111.1440	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	O(CC[6,6]O)(CH3)	111.3017	0.069	3	111.3017	0.005	3	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	O(CC[6,6]O)(CH3)	113.1850	0.000	1	113.1850	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)(CCHH)	112.1710	0.949	2	112.1710	0.900	2	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6,6]O)(CH3)	111.8118	0.778	12	111.9838	0.610	17	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	O(CC[6,6]O)(CH3)	112.7453	0.668	3	111.9838	0.610	17	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)(CH3)	111.8730	0.294	2	111.9838	0.610	17	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[6,6]O)(CH3)	111.9410	0.000	1	111.9410	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	O(CC[6,6]O)(CCHH)	112.7910	0.000	1	112.7910	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	111.6260	0.563	2	111.6260	0.317	2	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	111.6633	1.111	6	111.6633	1.233	6	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	112.0697	0.468	4	112.5520	1.188	20	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	113.3692	1.766	4	112.5520	1.188	20	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Fe<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	111.4550	0.109	2	112.5520	1.188	20	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Mn<7>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	112.9525	1.207	2	112.5520	1.188	20	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	112.1925	0.534	4	112.5520	1.188	20	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<7>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	113.6925	0.697	2	112.5520	1.188	20	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Zn<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)(CH3)	112.1565	0.033	2	112.5520	1.188	20	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	O(CC[6,6]O)(CH3)	111.9106	0.776	5	111.9106	0.602	5	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	O(CC[6,6]O)(CH3)	113.0480	0.000	1	113.0480	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	O(CC[6,6]O)(CH3)	108.7700	0.000	1	108.7700	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,6|H<1>}	O(CC[6,6]O)(CCHH)	111.7200	0.000	1	110.8845	1.396	2	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){2|C<4>,8|H<1>}	O(CC[6,6]O)(CCHH)	110.0490	0.000	1	110.8845	1.396	2	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,7|H<1>}	O(CC[6,6]O)(CH3)	111.8100	0.000	1	111.8100	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)(CCHH)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	O(CC[6,6]O)(CCHH)	111.5750	0.000	1	111.5750	0.000	1	112.0281	1.080	65	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO){7|C<3>}	O(CC[6,6]O)(CH3)	112.9430	0.000	1	112.9430	0.000	1	112.9430	0.000	1	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO)	O(CC[6,6]O)(CH3)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO){4|C<3>,4|H<1>}	O(CC[6,6]O)(CH3)	111.8100	0.725	2	111.8100	0.526	2	111.8100	0.526	2	112.0647	1.205	82	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	4:3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-4:C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6a]HH)(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6a]HH)(CC[6,6]O)	111.4785	0.460	2	111.3450	0.159	3	111.3450	0.159	3	111.3450	0.159	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	4:3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-4:C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6a]HH)(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	O(CC[6a]HH)(CC[6,6]O)	111.0780	0.000	1	111.3450	0.159	3	111.3450	0.159	3	111.3450	0.159	3	111.8346	3.167	284	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:2:4:3:	3:1:	C[6]-4:O-2:O-1:	S[6]-2:S[6]-2:C-4:C-3:	C-3:H-1:	C(C[6]S[6]2C)(OH)(O)	C[6](S[6]C[6])2(CCCH)(COO)	O(CC[6]O)(H)	C(C[6]S[6]2C)(OH)(O)	C[6](S[6]C[6])2(CCCH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(H)	116.1370	0.764	2	116.1370	0.583	2	116.1370	0.583	2	116.1370	0.583	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:1:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(COO)(H){1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	110.6280	0.000	1	110.6280	0.000	1	110.5230	0.022	2	110.5230	0.022	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:1:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	110.4180	0.000	1	110.4180	0.000	1	110.5230	0.022	2	110.5230	0.022	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:2:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(OH){3|C<3>}	O(CC[6]O)(CH3)	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	111.9870	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:3:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:N-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO){3|C<3>}	O(CC[6]O)(CH3)	110.1540	0.000	1	110.1540	0.000	1	110.1540	0.000	1	110.1540	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:4:3:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[5a,6])(C[6]C[6]H)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[5a,6])(C[6]C[6]H)(CH3)(COO){3|C<3>}	O(CC[6]O)(CCHH)	109.9920	0.000	1	109.9920	0.000	1	109.8485	0.394	4	109.8485	0.394	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:4:3:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]O)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]O)(CH3)(COO){2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	109.4175	0.523	2	109.4175	0.273	2	109.8485	0.394	4	109.8485	0.394	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:4:3:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CH3)(COO){3|C<3>}	O(CC[6]O)(CCHH)	110.5670	0.000	1	110.5670	0.000	1	109.8485	0.394	4	109.8485	0.394	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:1:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]O[6]H)(OH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]O[6]H)(OH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(H)	110.9480	0.000	1	110.9480	0.000	1	110.9480	0.000	1	110.9480	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	109.3170	0.000	1	109.3170	0.000	1	109.3335	0.001	2	109.3335	0.001	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	O(CC[6]O)(CCHH)	109.3500	0.000	1	109.3500	0.000	1	109.3335	0.001	2	109.3335	0.001	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	4:3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C[5]-4:C-3:	C(C[6]C[6]O[6]H)(OC[5])(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	O(C[5]C[5]2H)(CC[6]O)	C(C[6]C[6]O[6]H)(OC[5])(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	O(C[5]C[5]2H)(CC[6]O)	109.0970	0.000	1	109.0970	0.000	1	109.0970	0.000	1	109.0970	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:2:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.4693	0.656	3	111.4693	0.430	3	110.8039	1.213	7	110.8039	1.213	7	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:2:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.3047	1.168	4	110.3047	1.364	4	110.8039	1.213	7	110.8039	1.213	7	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:3:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2	O(CC[6]O)(CC3)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	O(CC[6]O)(CC3)	110.2825	2.176	2	110.2825	4.734	2	110.2825	4.734	2	110.2825	4.734	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:4:3:	3:4:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(COO){2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	112.1170	0.904	2	112.1170	0.817	2	112.1170	0.817	2	112.1170	0.817	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]O[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]O[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(COO)(H){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CH3)	109.9870	0.000	1	109.9870	0.000	1	109.9870	0.000	1	110.1650	0.063	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]N[6]O[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(O[6]C[6,6a])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]N[6]O[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(O[6]C[6,6a])(COO)(H){1|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	110.3430	0.000	1	110.3430	0.000	1	110.3430	0.000	1	110.1650	0.063	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]N[6]O)(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]O)(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)(OH){2|C<3>,2|O<1>}	O(CC[6]O)(CH3)	110.0650	0.000	1	110.0650	0.000	1	110.0650	0.000	1	110.0650	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:O[6]-2:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6]O)(O[6]C[6])(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6]O)(O[6]C[6])(CH3)(COO){1|C<3>,1|O<1>,2|C<4>}	O(CC[6]O)(CH3)	110.7966	1.409	5	110.7966	1.985	5	111.3831	2.361	7	111.1801	2.506	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:O[6]-2:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.5280	0.000	1	112.5280	0.000	1	111.3831	2.361	7	111.1801	2.506	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:O[6]-2:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]H)(O[6]O[6])(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]H)(O[6]O[6])(CH3)(COO){2|C<4>}	O(CC[6]O)(CCHH)	113.1710	0.000	1	113.1710	0.000	1	111.3831	2.361	7	111.1801	2.506	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-2:C-4:C-3:	C-3:C-4:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[3,6]C[6a])(N[6]C[6])(CF3)(COO)	O(CC[6]O)(CCHH)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[3,6]C[6a])(N[6]C[6])(CF3)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	112.2075	1.462	2	112.2075	2.136	2	110.8247	3.366	4	111.1801	2.506	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-2:C-4:C-3:	C-3:C-4:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO)	O(CC[6]O)(CCHH)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	109.0460	0.000	1	109.4420	0.314	2	110.8247	3.366	4	111.1801	2.506	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-2:C-4:C-3:	C-3:C-4:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO)	O(CC[6]O)(CCHH)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO){2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.8380	0.000	1	109.4420	0.314	2	110.8247	3.366	4	111.1801	2.506	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:2:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-2:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(COO)	O(CC[6]O)(CC3)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(COO){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	O(CC[6]O)(CC3)	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	110.9575	0.287	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:2:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:N[6]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6a]N[6]O[6])(OC)(O)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6a]N[6]O[6])(OC)(O)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(O[6]C[6])(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.5790	0.000	1	110.5790	0.000	1	110.5790	0.000	1	110.9575	0.287	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6a]2H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6a]2H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[6]O)(H)	115.4060	0.030	2	115.4060	0.001	2	115.4060	0.001	2	115.4060	0.001	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]N[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]N[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	109.9760	0.000	1	109.9760	0.000	1	109.9760	0.000	1	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6,6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]2H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]2H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])2(COO)(H){1|O<2>,2|O<1>,4|C<4>}	O(CC[6]O)(CH3)	111.6100	0.000	1	111.6100	0.000	1	111.6100	0.000	1	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>}	O(CC[6]O)(CH3)	112.8590	0.000	1	112.6215	0.113	2	112.6215	0.113	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H){1|N<3>,1|O<2>,3|C<4>}	O(CC[6]O)(CH3)	112.3840	0.000	1	112.6215	0.113	2	112.6215	0.113	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	112.0690	0.000	1	111.7520	0.201	2	111.7520	0.201	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.4350	0.000	1	111.7520	0.201	2	111.7520	0.201	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:Cl-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl){2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	108.4330	0.000	1	108.4330	0.000	1	108.4330	0.000	1	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H){1|C<3>,1|N<3>,1|O<1>,2|O<2>}	O(CC[6]O)(CH3)	111.6080	0.000	1	112.3765	1.181	2	112.3765	1.181	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H){1|O<1>,1|O<2>,3|N<3>}	O(CC[6]O)(CH3)	113.1450	0.000	1	112.3765	1.181	2	112.3765	1.181	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[5,6a]C[6,6a])(N[6]C[6,6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[5,6a]C[6,6a])(N[6]C[6,6]H)(COO)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6]O)(CCHH)	113.8570	0.000	1	113.8570	0.000	1	112.4215	4.121	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(N[6]C[6a]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(N[6]C[6a]C[6])(COO)(H){1|H<1>,1|O<2>,6|C<3>}	O(CC[6]O)(CCHH)	110.9860	0.000	1	110.9860	0.000	1	112.4215	4.121	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:Cl-1:	C-3:C-4:	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl)	O(CC[6]O)(CH3)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	107.9370	0.000	1	107.9370	0.000	1	107.9370	0.000	1	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H){1|C<4>,1|N<3>,1|O<2>}	O(CC[6]O)(CC3)	110.8150	0.000	1	110.8150	0.000	1	110.7505	0.008	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H){1|C<3>,1|N<3>,1|O<2>}	O(CC[6]O)(CH3)	110.6860	0.000	1	110.6860	0.000	1	110.7505	0.008	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H){2|C<4>,4|C<3>}	O(CC[6]O)(CCHH)	111.5780	0.000	1	111.5780	0.000	1	111.3320	0.121	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H){1|O<1>,2|C<4>}	O(CC[6]O)(CH3)	111.0860	0.000	1	111.0860	0.000	1	111.3320	0.121	2	111.2790	2.431	16	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(OH){1|H<1>,1|O<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.0960	0.000	1	111.0960	0.000	1	111.0960	0.000	1	110.9510	0.518	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)(OH){1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.5870	0.000	1	111.5870	0.000	1	111.5870	0.000	1	110.9510	0.518	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-3:C-3:S-2:	C-3:C-4:	C(C[6]C[6]N[6]S)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]S)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC){1|O<1>,2|C<4>}	O(CC[6]O)(CCHH)	110.1700	0.000	1	110.1700	0.000	1	110.1700	0.000	1	110.9510	0.518	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6,6a]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2{1|H<1>,2|C<4>,4|C<3>}	O(CC[6]O)(CH3)	111.4400	0.963	2	111.4400	0.928	2	111.4400	0.928	2	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(COO)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>}	O(CC[6]O)(CCHH)	111.1640	0.023	2	111.1640	0.001	2	111.1640	0.001	2	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:N-3:	C-3:C-4:	C(C[6]C[5a,6]C[6]N)(OC)(O)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6]N)(OC)(O)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5a]-3:N[6]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a]C[6]N[6])(OC)(O)	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]H)(C[6]O[6]O)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5a]C[6]N[6])(OC)(O)	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]H)(C[6]O[6]O)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[6]O)(CCHH)	109.9340	0.000	1	109.9340	0.000	1	109.9340	0.000	1	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5a]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[5a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(N[6]C[6]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[5a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(N[6]C[6]H)(COO){1|O<1>,1|O<2>,1|S<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.8500	0.000	1	110.8500	0.000	1	110.8500	0.000	1	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO){1|N<2>,3|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	111.2390	0.294	2	111.2390	0.087	2	111.5982	1.112	6	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO){1|C<4>,4|C<3>,5|H<1>}	O(CC[6]O)(CH3)	109.9140	0.000	1	109.9140	0.000	1	111.5982	1.112	6	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]H)(COO){1|O<2>,4|H<1>,5|C<3>}	O(CC[6]O)(CH3)	111.8490	0.000	1	111.8490	0.000	1	111.5982	1.112	6	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	O(CC[6]O)(CH3)	112.6740	0.038	2	112.6740	0.001	2	111.5982	1.112	6	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(COO)2{1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.2690	0.279	2	111.2690	0.078	2	111.2690	0.078	2	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]C)2(CCO)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]C)2(CCO)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	111.9300	0.000	1	111.9300	0.000	1	111.9300	0.000	1	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6a]-3:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]C)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]C)(COO){2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	109.1803	0.452	6	109.1803	0.205	6	109.1803	0.205	6	110.7451	1.469	22	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:H-1:	C(C[6]C[6,6a]2C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6a]2C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]O)(H)	112.5675	0.175	4	112.5675	0.031	4	112.5675	0.031	4	112.5675	0.031	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO){1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	109.9740	0.000	1	109.9740	0.000	1	111.7430	6.259	2	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	O(CC[6]O)(CH3)	113.5120	0.000	1	113.5120	0.000	1	111.7430	6.259	2	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6,6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6,6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6,6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CCHH)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	O(CC[6]O)(CCHH)	113.6250	0.000	1	113.6250	0.000	1	113.6250	0.000	1	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(CCHH)(COO){1|C<4>,1|N<2>,1|O<2>,2|N<3>}	O(CC[6]O)(CH3)	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	O(CC[6]O)(CH3)	113.6945	0.822	2	113.6945	0.676	2	111.9473	1.764	7	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO)	O(CC[6]O)(CC3)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	O(CC[6]O)(CC3)	111.0615	0.471	4	111.0615	0.221	4	111.9473	1.764	7	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.9960	0.000	1	111.9960	0.000	1	111.9473	1.764	7	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC3)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.1620	0.000	1	110.1620	0.000	1	111.1096	0.421	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.0690	0.000	1	111.0690	0.000	1	111.1096	0.421	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6a]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6a]HH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.7135	0.083	2	111.7135	0.007	2	111.1096	0.421	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CH3)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.8900	0.000	1	110.8900	0.000	1	111.1096	0.421	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]O)(CC3)	110.1660	0.000	1	110.1660	0.000	1	111.0113	0.576	4	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]O)(CCCH)	110.6140	0.000	1	110.6140	0.000	1	111.0113	0.576	4	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]O)(CCHH)	111.8380	0.000	1	111.8380	0.000	1	111.0113	0.576	4	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]O)(CH3)	111.4270	0.000	1	111.4270	0.000	1	111.0113	0.576	4	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO){1|C<3>,1|N<2>,1|O<1>,2|O<2>}	O(CC[6]O)(CCHH)	111.1570	0.000	1	111.1980	0.003	2	111.2204	0.386	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|O<2>}	O(CC[6]O)(CCHH)	111.2390	0.000	1	111.1980	0.003	2	111.2204	0.386	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CH3)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.7320	0.246	2	111.7320	0.061	2	111.2204	0.386	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(COO){2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.2420	0.000	1	110.2420	0.000	1	111.2204	0.386	5	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CO)(COO){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	O(CC[6]O)(CH3)	112.4150	0.000	1	112.4150	0.000	1	112.4150	0.000	1	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[6]O)(CH3)	112.6900	0.000	1	112.6900	0.000	1	112.6900	0.000	1	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO){3|C<3>}	O(CC[6]O)(CH3)	111.5437	0.615	7	111.5437	0.378	7	111.5437	0.378	7	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){4|C<3>,4|H<1>}	O(CC[6]O)(CH3)	110.3930	0.000	1	110.3930	0.000	1	110.3210	0.010	2	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){4|C<3>,4|H<1>}	O(CC[6]O)(CC3)	110.2490	0.000	1	110.2490	0.000	1	110.3210	0.010	2	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]S[6])(N[6]C[6]H)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]S[6])(N[6]C[6]H)(CH3)(COO){1|N<2>,1|N<3>,2|C<3>,2|O<1>}	O(CC[6]O)(CH3)	110.7640	0.000	1	110.7640	0.000	1	110.7640	0.000	1	111.5084	1.059	37	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	4:3:	C[6]-4:O-2:O-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C-4:C-3:	C(C[6]C[5a,6]N[6]C)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(CH3)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[5a,6]N[6]C)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(CH3)(COO){5|C<3>}	O(CC[6a]HH)(CC[6]O)	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	110.8625	2.552	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-4:C-3:	C-4:C-3:	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CHHS)(COO)	O(CC[6]HH)(CC[6]O)	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CHHS)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]HH)(CC[6]O)	109.7330	0.000	1	109.7330	0.000	1	109.7330	0.000	1	110.8625	2.552	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:2:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:S[6]-2:C-3:	C-3:C-4:	C(C[6]C[6]2S[6])(OC)(O)	C[6](C[6]C[6]O[6])(C[6]S[6]CH)(S[6]C[6])(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2S[6])(OC)(O)	C[6](C[6]C[6]O[6])(C[6]S[6]CH)(S[6]C[6])(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	109.1750	0.000	1	109.1750	0.000	1	109.1750	0.000	1	109.1750	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5a,6]C[5,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5a,6]C[5,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(H)	111.6917	0.798	3	111.6917	0.637	3	111.6917	0.637	3	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(H)	111.1500	0.000	1	111.1500	0.000	1	111.1500	0.000	1	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:F-1:	C-3:H-1:	C(C[6]C[6,6a]C[6]F)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(F)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6]F)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(F){1|H<1>,6|C<3>}	O(CC[6]O)(H)	110.5020	0.000	1	110.5020	0.000	1	110.5020	0.000	1	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6]O)(H)	114.0980	2.357	2	114.0980	5.558	2	112.9433	3.259	12	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	O(CC[6]O)(H)	112.3820	0.000	1	113.1927	1.089	3	112.9433	3.259	12	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|H<1>,1|O<2>,5|C<3>}	O(CC[6]O)(H)	113.5980	1.092	2	113.1927	1.089	3	112.9433	3.259	12	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	O(CC[6]O)(H)	112.3390	0.000	1	111.9335	4.058	4	112.9433	3.259	12	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)(H)	111.7983	2.445	3	111.9335	4.058	4	112.9433	3.259	12	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(H)	113.2707	2.084	3	113.2707	4.343	3	112.9433	3.259	12	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6]O)(H)	114.2490	0.000	1	114.2490	0.000	1	111.5560	10.586	6	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)(H)	113.3900	0.835	3	111.0174	11.056	5	111.5560	10.586	6	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6]O)(H)	107.4585	0.783	2	111.0174	11.056	5	111.5560	10.586	6	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:1:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H){2|C<3>}	O(CC[6]O)(H)	111.1120	0.000	1	111.1120	0.000	1	111.1120	0.000	1	112.1873	4.570	24	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]S[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]S[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	111.4120	0.000	1	111.4120	0.000	1	111.4120	0.000	1	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.5530	0.000	1	111.5530	0.000	1	110.7997	0.537	3	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6a]C[5]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6a]C[5]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,5|C<3>}	O(CC[6]O)(CCHH)	110.4230	0.471	2	110.4230	0.222	2	110.7997	0.537	3	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	109.7710	0.000	1	109.7710	0.000	1	111.3047	1.375	4	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.0080	0.000	1	111.0080	0.000	1	111.3047	1.375	4	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	112.2200	0.091	2	112.2200	0.008	2	111.3047	1.375	4	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H){1|C<2>,1|H<1>,2|C<3>,2|N<3>}	O(CC[6]O)(CCHH)	111.0160	0.000	1	111.0160	0.000	1	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.1315	0.528	2	111.1315	0.279	2	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,6|C<3>}	O(CC[6]O)(CCHH)	112.1400	0.953	3	112.1400	0.908	3	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.4020	0.000	1	110.4020	0.000	1	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.4435	1.983	2	111.4435	3.934	2	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	110.8740	0.000	1	110.8740	0.000	1	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>}	O(CC[6]O)(CCHH)	112.4790	0.475	2	112.4790	0.226	2	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CCHH)	110.3720	0.000	1	110.3720	0.000	1	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	O(CC[6]O)(CCHH)	110.3980	0.000	1	110.3980	0.000	1	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	O(CC[6]O)(CH3)	113.1500	0.000	1	113.1500	0.000	1	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CCHH)	111.7233	0.282	3	111.7233	0.080	3	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){2|H<1>,6|C<3>}	O(CC[6]O)(CCHH)	110.8240	0.269	2	110.8240	0.072	2	111.4779	0.948	20	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)(CH3)	112.7990	0.000	1	112.7990	0.000	1	111.4635	3.567	2	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(COO)(H){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	110.1280	0.000	1	110.1280	0.000	1	111.4635	3.567	2	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H){2|C<4>,3|C<3>,5|H<1>}	O(CC[6]O)(CH3)	110.9810	0.000	1	110.9810	0.000	1	110.9810	0.000	1	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	110.8100	0.000	1	110.8100	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H){1|H<1>,7|C<3>}	O(CC[6]O)(CH3)	111.5400	0.000	1	111.5400	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	O(CC[6]O)(CCHH)	112.4040	0.000	1	112.4040	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	114.3350	0.000	1	114.3350	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	110.6470	0.000	1	110.6470	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	O(CC[6]O)(CH3)	109.7770	0.000	1	109.7770	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	O(CC[6]O)(CH3)	113.3670	0.000	1	111.2773	2.013	4	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	O(CC[6]O)(CH3)	110.5807	0.330	3	111.2773	2.013	4	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H){1|H<1>,5|C<3>}	O(CC[6]O)(CH3)	111.3350	0.000	1	111.3350	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)(CC3)	109.8870	0.000	1	109.8870	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H)	O(CC[6]O)(CCCH)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)(CCCH)	110.5370	0.000	1	110.5370	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.0540	0.000	1	111.0540	0.000	1	111.2454	1.701	14	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:Cl-1:	C-3:C-4:	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl)	O(CC[6]O)(CH3)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	114.9850	0.000	1	114.9850	0.000	1	114.9850	0.000	1	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F)	O(CC[6]O)(CCHH)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F){1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.6640	0.000	1	111.6640	0.000	1	111.6640	0.000	1	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.6980	0.000	1	111.6980	0.000	1	111.6165	0.668	11	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.7130	0.000	1	111.7130	0.000	1	111.6165	0.668	11	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[6]O)(CH3)	111.3710	0.786	2	111.3710	0.618	2	111.6165	0.668	11	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.0470	0.000	1	110.0470	0.000	1	111.6165	0.668	11	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){5|C<3>}	O(CC[6]O)(CH3)	112.1290	0.860	4	112.1290	0.740	4	111.6165	0.668	11	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.2320	0.000	1	111.2320	0.000	1	111.6165	0.668	11	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.8340	0.000	1	111.8340	0.000	1	111.6165	0.668	11	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[4,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,3|C<4>}	O(CC[6]O)(CH3)	110.4270	0.000	1	110.4270	0.000	1	110.4270	0.000	1	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)(CH3)	109.6480	0.000	1	109.6480	0.000	1	109.6050	0.004	2	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)(CH3)	109.5620	0.000	1	109.5620	0.000	1	109.6050	0.004	2	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)(CC3)	110.0830	0.000	1	110.0830	0.000	1	110.5761	1.929	7	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	110.7800	0.000	1	110.7800	0.000	1	110.5761	1.929	7	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	109.3470	0.000	1	109.3470	0.000	1	110.5761	1.929	7	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	112.3310	0.000	1	112.3310	0.000	1	110.5761	1.929	7	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,4|C<4>}	O(CC[6]O)(CH3)	110.9110	0.000	1	110.4973	3.341	3	110.5761	1.929	7	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|O<1>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.2905	2.535	2	110.4973	3.341	3	110.5761	1.929	7	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5,6]-3:P[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5,6]P[6]H)(OC)(O)	C[6](N[5,6]B[5,5a]N[5,6])(P[6]O[6]CC)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]N[5,6]P[6]H)(OC)(O)	C[6](N[5,6]B[5,5a]N[5,6])(P[6]O[6]CC)(COO)(H){1|B<4>,1|P<4>,3|O<2>}	O(CC[6]O)(CCHH)	113.3220	0.000	1	113.3220	0.000	1	113.3220	0.000	1	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.0810	2.036	2	111.0810	4.147	2	111.0810	4.147	2	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.1910	0.000	1	110.1910	0.000	1	112.7865	13.473	2	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<2>,4|C<3>}	O(CC[6]O)(CH3)	115.3820	0.000	1	115.3820	0.000	1	112.7865	13.473	2	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H){1|O<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	108.6240	0.000	1	108.6240	0.000	1	110.8173	2.439	4	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	O(CC[6]O)(CH3)	111.3690	0.000	1	111.3690	0.000	1	110.8173	2.439	4	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	O(CC[6]O)(CH3)	112.2920	0.000	1	112.2920	0.000	1	110.8173	2.439	4	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.9840	0.000	1	110.9840	0.000	1	110.8173	2.439	4	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.4340	1.762	3	111.4340	3.105	3	111.0029	3.637	10	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCCH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCCH)	113.8330	0.000	1	113.8330	0.000	1	111.0029	3.637	10	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	108.7770	0.000	1	108.7770	0.000	1	111.0029	3.637	10	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	113.4910	0.000	1	113.4910	0.000	1	111.0029	3.637	10	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	109.6655	1.220	2	109.6655	1.488	2	111.0029	3.637	10	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.5230	0.000	1	110.1475	0.282	2	111.0029	3.637	10	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6]O)(CCHH)	109.7720	0.000	1	110.1475	0.282	2	111.0029	3.637	10	111.2918	1.882	87	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:Cl-1:	C[3x6]-4:C-3:	C(C[6]C[6]2Cl)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl)	O(C[3x6]C[6,6]3)(CC[6]O)	C(C[6]C[6]2Cl)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl){2|C<3>,2|H<1>}	O(C[3x6]C[6,6]3)(CC[6]O)	110.7700	0.000	1	110.7700	0.000	1	110.7700	0.000	1	111.0348	0.264	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	4:3:	C[6]-4:O-2:O-1:	N[4,6]-3:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H)	O(CC[6a]2H)(CC[6]O)	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H){1|C<4>,1|O<1>,1|S<4>,3|H<1>}	O(CC[6a]2H)(CC[6]O)	111.1230	0.591	3	111.1230	0.349	3	111.1230	0.349	3	111.0348	0.264	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(COO)(OH){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	113.4355	1.480	2	113.4355	2.190	2	113.0164	2.310	8	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	112.0485	1.326	4	112.0485	1.759	4	113.0164	2.310	8	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	O(CC[6]O)(CH3)	114.5760	0.000	1	114.5760	0.000	1	113.0164	2.310	8	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(OH){1|H<1>,1|N<3>,5|C<3>}	O(CC[6]O)(CH3)	114.4900	0.000	1	114.4900	0.000	1	113.0164	2.310	8	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(OC)	O(CC[6]O)(CC3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(OC){1|H<1>,3|C<3>}	O(CC[6]O)(CC3)	110.5650	0.000	1	110.5650	0.000	1	110.5650	0.000	1	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:S-2:	C-3:C-4:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC)	O(CC[6]O)(CH3)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC){2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	112.0160	0.000	1	112.0160	0.000	1	112.0160	0.000	1	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]N[5a,6]C[6]O)(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]N[5a,6]C[6]O)(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH){3|C<3>,3|C<4>}	O(CC[6]O)(CH3)	112.9900	0.000	1	112.9900	0.000	1	112.9900	0.000	1	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]N[6]O)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]O)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6,6]HH)(COO)(OH){1|O<1>,2|C<3>,3|C<4>}	O(CC[6]O)(CH3)	111.4620	0.000	1	111.4620	0.000	1	111.4620	0.000	1	112.5970	2.135	12	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	4:3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:Se-2:	C[3x6]-4:C-3:	C(C[6]C[6]2Se)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC)	O(C[3x6]C[6,6]3)(CC[6]O)	C(C[6]C[6]2Se)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC){2|C<3>,2|H<1>}	O(C[3x6]C[6,6]3)(CC[6]O)	110.5345	0.309	2	110.5345	0.095	2	110.5345	0.095	2	110.5345	0.095	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.4450	1.543	4	111.4450	2.380	4	111.2143	1.340	8	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.7755	1.033	2	110.7755	1.067	2	111.2143	1.340	8	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.1915	0.757	2	111.1915	0.574	2	111.2143	1.340	8	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2	O(CC[6]O)(CC3)	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2{1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CC3)	109.8865	0.083	2	109.8865	0.007	2	109.8865	0.007	2	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	112.1955	0.275	2	112.1955	0.076	2	112.1955	0.076	2	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5a]-3:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5a]C[6]2)(OC)(O)	C[6](C[5a]C[5a]N[5a])(C[6]N[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5a]C[6]2)(OC)(O)	C[6](C[5a]C[5a]N[5a])(C[6]N[6]HH)(C[6]C[6]O)(COO){2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	113.3920	0.000	1	113.3920	0.000	1	113.3920	0.000	1	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.2275	0.612	2	112.2275	0.374	2	111.9462	0.284	4	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2{1|O<1>,2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.6650	0.402	2	111.6650	0.161	2	111.9462	0.284	4	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2{1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.6890	0.552	2	111.6890	0.304	2	111.7268	2.077	14	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2{1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	113.0618	1.357	4	113.0618	1.841	4	111.7268	2.077	14	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2{2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	110.7535	1.260	6	110.7535	1.588	6	111.7268	2.077	14	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2{1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[6]O)(CH3)	112.0145	0.510	2	112.0145	0.260	2	111.7268	2.077	14	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:N-3:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]N)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]N)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	111.7453	0.142	3	111.7453	0.020	3	111.7453	0.020	3	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2{1|C<3>,4|C<4>}	O(CC[6]O)(CH3)	110.1830	0.387	2	110.1830	0.150	2	111.4415	1.365	8	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	111.9425	1.317	2	111.9425	1.735	2	111.4415	1.365	8	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CCHH)	111.2560	1.209	2	111.2560	1.462	2	111.4415	1.365	8	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	112.3845	0.831	2	112.3845	0.690	2	111.4415	1.365	8	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	109.8040	0.000	1	109.8040	0.000	1	110.8070	1.103	3	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,3|C<3>,4|H<1>}	O(CC[6]O)(CH3)	111.8990	0.000	1	111.8990	0.000	1	110.8070	1.103	3	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CC3)	110.7180	0.000	1	110.7180	0.000	1	110.8070	1.103	3	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:N[6]-3:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]H)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]H)(COO){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	110.7195	0.479	2	110.7195	0.229	2	110.7195	0.229	2	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.0460	0.252	2	111.0460	0.063	2	110.8695	0.136	4	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.6930	0.470	2	110.6930	0.220	2	110.8695	0.136	4	111.4380	1.319	51	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]O)(H)	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	112.7713	0.422	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6]C[6a]C[6]2)(OH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CC[6]O)(H)	C(C[6]C[6a]C[6]2)(OH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO){1|N<4>,2|C<3>,6|H<1>}	O(CC[6]O)(H)	112.4680	0.540	2	112.4680	0.292	2	112.4680	0.292	2	112.7713	0.422	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.7850	0.000	1	112.7850	0.000	1	112.7850	0.000	1	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]HH)(CH3)(COO){4|C<3>}	O(CC[6]O)(CH3)	111.1070	0.000	1	111.1070	0.000	1	111.1070	0.000	1	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.7110	0.000	1	112.1720	0.425	2	112.0907	0.249	4	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO){3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.6330	0.000	1	112.1720	0.425	2	112.0907	0.249	4	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CHHO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CHHO)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.3940	0.000	1	112.3940	0.000	1	112.0907	0.249	4	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.6250	0.000	1	111.6250	0.000	1	112.0907	0.249	4	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.3410	0.000	1	111.3410	0.000	1	111.3835	0.004	2	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CH3)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.4260	0.000	1	111.4260	0.000	1	111.3835	0.004	2	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.3023	0.430	3	111.3023	0.185	3	111.7172	0.481	8	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.7090	1.021	2	111.7090	1.043	2	111.7172	0.481	8	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.1377	0.673	3	112.1377	0.452	3	111.7172	0.481	8	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){1|I<1>,2|C<4>,2|H<1>}	O(CC[6]O)(CC3)	109.5217	0.188	3	109.3072	0.111	5	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(CC3)	108.9855	0.173	2	109.3072	0.111	5	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){1|I<1>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	110.0890	0.000	1	110.3890	0.180	2	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(CCHH)	110.6890	0.000	1	110.3890	0.180	2	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	114.9580	0.000	1	114.9580	0.000	1	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO){1|N<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.2930	0.000	1	111.2930	0.000	1	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(COO){1|Fe<10>,4|C<4>}	O(CC[6]O)(CH3)	112.3390	0.000	1	112.3390	0.000	1	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO){2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	112.8215	0.480	2	112.8215	0.231	2	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(COO){3|C<3>}	O(CC[6]O)(CCHH)	109.8290	0.000	1	109.8290	0.000	1	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO){2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.2394	0.871	5	111.2394	0.759	5	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO){2|C<3>,2|H<1>}	O(CC[6]O)(CC3)	110.3680	0.000	1	110.3680	0.000	1	110.9443	2.508	19	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO){3|C<3>,6|H<1>}	O(CC[6]O)(CCHH)	111.5580	0.000	1	111.5580	0.000	1	112.6710	0.578	4	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.9285	0.077	2	113.0420	0.042	3	112.6710	0.578	4	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,3|H<1>,4|C<3>}	O(CC[6]O)(CH3)	113.2690	0.000	1	113.0420	0.042	3	112.6710	0.578	4	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:4:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(CH3)(COO){1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	111.4553	0.730	3	111.4553	0.533	3	111.4553	0.533	3	111.4703	1.634	42	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:2:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:S-2:C-3:	C-3:C-4:	C(C[6]C[6]O[6]S)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]S)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)(H)	116.5860	0.000	1	116.5860	0.000	1	116.5860	0.000	1	113.2565	10.519	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:H-1:	C(C[6]C[6]O[6]H)(OH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]O[6]H)(OH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(H)	112.1467	2.896	3	112.1467	8.387	3	112.1467	8.387	3	113.2565	10.519	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]O[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]O[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(COO)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)(CH3)	109.8680	0.000	1	109.8680	0.000	1	109.8680	0.000	1	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]O[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]O[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H){1|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.5710	0.000	1	110.5710	0.000	1	110.5710	0.000	1	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H){1|C<3>,1|N<3>,1|O<1>}	O(CC[6]O)(CH3)	110.5310	0.000	1	110.5310	0.000	1	110.9542	0.112	5	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	111.2655	0.036	2	111.0730	0.112	3	110.9542	0.112	5	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	110.6880	0.000	1	111.0730	0.112	3	110.9542	0.112	5	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[6]O)(CH3)	111.0210	0.000	1	111.0210	0.000	1	110.9542	0.112	5	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]O)(CH3)	110.7200	0.000	1	110.7200	0.000	1	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CCHH)	109.3677	0.415	3	109.3677	0.173	3	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	108.7040	0.000	1	108.7040	0.000	1	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CCHH)	111.5710	0.000	1	111.0405	0.563	2	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CCHH)	110.5100	0.000	1	111.0405	0.563	2	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CCHH)	110.1790	0.000	1	110.1790	0.000	1	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|I<1>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	111.2770	0.000	2	110.3194	1.572	8	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	111.1645	0.763	2	110.3194	1.572	8	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	109.5933	1.330	3	110.3194	1.572	8	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|Se<2>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	108.8920	0.000	1	110.3194	1.572	8	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.5210	0.000	1	110.5210	0.000	1	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.5040	0.284	2	109.5040	0.081	2	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H){1|O<2>,2|C<4>}	O(CC[6]O)(CH3)	110.1100	0.000	1	110.1100	0.000	1	110.0990	0.999	20	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H){3|C<3>}	O(CC[6]O)(CH3)	111.2720	0.000	1	111.2720	0.000	1	110.8145	0.419	2	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	110.3570	0.000	1	110.3570	0.000	1	110.8145	0.419	2	110.3041	0.842	29	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-4:C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]HH)(CC[6]O)	109.0480	1.047	3	109.0480	1.096	3	109.0480	1.096	3	109.0480	1.096	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:N-2:	C-3:C-4:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|N<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	113.8970	0.000	1	111.9440	2.862	3	111.9440	2.862	3	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:N-2:	C-3:C-4:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.9675	0.050	2	111.9440	2.862	3	111.9440	2.862	3	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.2110	0.000	1	110.2110	0.000	1	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.3160	0.000	1	112.3160	0.000	1	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[5,6])(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[5,6])(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.4440	0.000	1	111.4440	0.000	1	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	109.3650	0.000	1	109.6455	1.106	4	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	111.2010	0.000	1	109.6455	1.106	4	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.0080	0.091	2	109.6455	1.106	4	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC){1|N<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.4760	0.000	1	110.4760	0.000	1	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:C-4:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.8580	0.000	1	112.8580	0.000	1	110.6541	1.982	9	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-2:C-3:S-2:	C-3:C-4:	C(C[6]C[6]S[6]S)(OC)(O)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC)	O(CC[6]O)(CCCH)	C(C[6]C[6]S[6]S)(OC)(O)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC){1|C<3>,3|H<1>}	O(CC[6]O)(CCCH)	111.1920	0.000	1	111.1920	0.000	1	111.1920	0.000	1	110.9932	2.114	13	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	110.3440	0.617	2	110.3440	0.380	2	110.0635	0.566	4	110.5924	1.357	14	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2{1|H<1>,1|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	109.7830	1.001	2	109.7830	1.003	2	110.0635	0.566	4	110.5924	1.357	14	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2{1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)(CH3)	110.7895	0.670	2	110.7895	0.448	2	110.7895	0.448	2	110.5924	1.357	14	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2{1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)(CCHH)	110.5025	1.730	4	110.5025	2.993	4	110.5341	1.623	7	110.5924	1.357	14	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO){1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	111.1310	0.000	1	111.1310	0.000	1	110.5341	1.623	7	110.5924	1.357	14	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2{1|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	110.2990	0.537	2	110.2990	0.289	2	110.5341	1.623	7	110.5924	1.357	14	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:N-3:C-3:	C-3:C-4:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.7210	0.000	1	112.7210	0.000	1	112.7210	0.000	1	110.5924	1.357	14	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:H-1:	C(C[6]C[6]O[6]C)(OH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]O[6]C)(OH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(H)	113.9670	0.000	1	113.9670	0.000	1	113.9670	0.000	1	113.9670	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	109.6530	0.000	1	110.6396	3.074	5	110.6396	3.074	5	110.9327	2.975	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O(CC[6]O)(CH3)	111.0540	2.318	3	110.6396	3.074	5	110.6396	3.074	5	110.9327	2.975	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[6]O)(CH3)	110.3830	0.000	1	110.6396	3.074	5	110.6396	3.074	5	110.9327	2.975	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:C-4:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CH3)(COO){1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.3980	0.000	1	112.3980	0.000	1	112.3980	0.000	1	110.9327	2.975	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:2:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO){4|C<3>,4|H<1>}	O(CC[6]O)(CH3)	112.9350	0.000	1	112.9350	0.000	1	112.4794	5.566	5	112.4794	5.566	5	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:2:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO){1|C<4>,4|H<1>,5|C<3>}	O(CC[6]O)(CH3)	112.3655	2.708	4	112.3655	7.335	4	112.4794	5.566	5	112.4794	5.566	5	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6]O)(H)	112.0650	0.000	1	112.0650	0.000	1	112.0650	0.000	1	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)(H)	111.9690	0.000	1	111.9690	0.000	1	114.9833	7.091	3	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[6]O)(H)	115.9650	0.000	1	115.9650	0.000	1	114.9833	7.091	3	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)(H)	117.0160	0.000	1	117.0160	0.000	1	114.9833	7.091	3	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)(H)	111.8810	0.000	1	111.8810	0.000	1	111.0264	1.280	7	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(H)	110.6140	0.000	1	110.6140	0.000	1	111.0264	1.280	7	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]O)(H)	112.1420	0.000	1	111.6400	0.504	2	111.0264	1.280	7	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)(H)	111.1380	0.000	1	111.6400	0.504	2	111.0264	1.280	7	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)(H)	110.0590	0.000	1	110.0590	0.000	1	111.0264	1.280	7	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(H)	109.2020	0.000	1	109.2020	0.000	1	111.0264	1.280	7	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(H)	112.1490	0.000	1	112.1490	0.000	1	111.0264	1.280	7	112.2000	5.476	11	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5a,6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]N[5a])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]N[5a])(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<2>,4|C<3>}	O(CC[6]O)(CCHH)	110.9925	0.039	2	110.9925	0.002	2	110.4737	0.808	3	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5a,6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]O[5a])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]O[5a])(COO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(CC[6]O)(CCHH)	109.4360	0.000	1	109.4360	0.000	1	110.4737	0.808	3	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6a]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(COO)(H){2|H<1>,2|N<3>,4|C<3>}	O(CC[6]O)(CH3)	109.3740	0.451	2	109.3740	0.204	2	109.3740	0.204	2	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5,5a]H)(C[6]N[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5,5a]H)(C[6]N[6]O)(COO)(H){2|C<3>,4|C<4>}	O(CC[6]O)(CH3)	111.0580	0.000	1	111.0580	0.000	1	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]O)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.2770	0.000	1	112.2770	0.000	1	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]O[6]O)(COO)(H){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]O)(CCHH)	112.3734	0.779	5	112.3734	0.607	5	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.8530	0.000	1	111.0990	1.137	2	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H){4|C<4>,4|H<1>}	O(CC[6]O)(CH3)	110.3450	0.000	1	111.0990	1.137	2	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]2Ge[6])(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]2Ge[6])(C[6]C[6]H)(COO)(H){2|O<2>,6|C<3>}	O(CC[6]O)(CH3)	111.3000	0.000	1	111.3000	0.000	1	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|O<1>}	O(CC[6]O)(CC3)	110.1840	0.000	1	110.1840	0.000	1	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(COO)(H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	O(CC[6]O)(CC3)	109.7180	0.000	1	109.7180	0.000	1	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]C)(COO)(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	110.4090	0.566	5	110.4090	0.320	5	111.2145	1.206	17	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6,6a]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6,6a]C)(COO)(H){2|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)(CCHH)	109.4920	0.000	1	109.4920	0.000	1	109.5226	0.445	5	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]H)(COO)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	109.9370	0.000	1	109.9370	0.000	1	109.5226	0.445	5	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]O[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]O[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	109.6090	0.000	1	109.6090	0.000	1	109.5226	0.445	5	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)(CCHH)	108.4250	0.000	1	108.4250	0.000	1	109.5226	0.445	5	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(N[6]C[6a]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(N[6]C[6a]C[6])(COO)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.1500	0.000	1	110.1500	0.000	1	109.5226	0.445	5	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	111.7050	0.000	1	111.7050	0.000	1	111.6304	1.655	7	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	110.9000	0.000	1	110.9000	0.000	1	111.6304	1.655	7	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)(CCHH)	113.7520	0.000	1	113.7520	0.000	1	111.6304	1.655	7	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H){3|C<4>,7|H<1>}	O(CC[6]O)(CH3)	110.3210	0.133	2	110.3210	0.018	2	111.6304	1.655	7	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	O(CC[6]O)(CH3)	112.8310	0.000	1	112.8310	0.000	1	111.6304	1.655	7	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H){3|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	111.5830	0.000	1	111.5830	0.000	1	111.6304	1.655	7	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.1185	0.185	2	111.1185	0.034	2	111.9450	0.945	4	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H){2|C<3>,3|C<4>,5|H<1>}	O(CC[6]O)(CCHH)	112.5850	0.000	1	112.5850	0.000	1	111.9450	0.945	4	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)(CCHH)	112.9580	0.000	1	112.9580	0.000	1	111.9450	0.945	4	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:Br-1:	C-3:C-4:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br)	O(CC[6]O)(CH3)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br){1|C<3>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	115.0070	0.000	1	115.0070	0.000	1	112.7723	3.747	3	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:Br-1:	C-3:C-4:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	O(CC[6]O)(CH3)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|C<4>,1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	111.6100	0.000	1	111.6550	0.004	2	112.7723	3.747	3	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:Br-1:	C-3:C-4:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	O(CC[6]O)(CH3)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	111.7000	0.000	1	111.6550	0.004	2	112.7723	3.747	3	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F)	O(CC[6]O)(CH3)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F){1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	109.5670	0.413	5	109.5670	0.171	5	111.1194	3.309	10	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F)	O(CC[6]O)(CC3)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F){3|C<3>,3|H<1>}	O(CC[6]O)(CC3)	113.7120	0.000	1	113.7120	0.000	1	111.1194	3.309	10	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(F)	O(CC[6]O)(CCHH)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(F){1|F<1>,1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.0660	0.000	1	112.0660	0.000	1	111.1194	3.309	10	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(F)	O(CC[6]O)(CCHH)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(F){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	113.5000	0.000	1	113.5000	0.000	1	111.1194	3.309	10	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F)	O(CC[6]O)(CC3)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F){1|S<4>,4|C<3>}	O(CC[6]O)(CC3)	111.0250	0.000	1	111.0250	0.000	1	111.1194	3.309	10	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F)	O(CC[6]O)(CCHH)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F){4|C<3>}	O(CC[6]O)(CCHH)	113.0560	0.000	1	113.0560	0.000	1	111.1194	3.309	10	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	108.9500	0.000	1	108.9500	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>}	O(CC[6]O)(CH3)	111.3940	0.000	1	111.3940	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H){2|C<3>,4|C<4>}	O(CC[6]O)(CH3)	110.2510	0.000	1	110.2510	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H){1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	112.7060	0.000	1	112.7060	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	O(CC[6]O)(CH3)	111.1260	0.000	1	111.1260	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H){1|C<4>,1|C<6>,4|B<6>}	O(CC[6]O)(CH3)	112.8505	0.497	2	112.8505	0.247	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.4120	0.000	1	112.4120	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H){1|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.2790	0.000	1	111.2790	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	O(CC[6]O)(CC3)	111.2100	0.000	1	111.2100	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	O(CC[6]O)(CCHH)	110.8190	0.431	2	110.8190	0.186	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	112.8708	1.900	4	112.8708	3.611	4	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H){1|O<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.6050	0.000	1	111.6050	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.3100	0.000	1	111.3100	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H){4|C<3>}	O(CC[6]O)(CH3)	111.4900	0.222	2	111.4900	0.049	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.1170	0.000	1	111.1170	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6]O)(CCHH)	111.8860	0.000	1	111.9920	0.022	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>}	O(CC[6]O)(CCHH)	112.0980	0.000	1	111.9920	0.022	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)(CC3)	110.4340	0.000	1	110.4340	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.1110	0.000	1	111.1110	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H){1|C<3>,1|H<1>}	O(CC[6]O)(CC3)	111.0790	0.000	1	111.0790	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	110.1110	0.000	1	110.1110	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H){1|Br<1>,1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	112.8770	0.000	1	112.8770	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	O(CC[6]O)(CCHH)	111.2860	0.000	1	111.2860	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|O<2>}	O(CC[6]O)(CH3)	112.3470	1.428	2	112.3143	1.023	3	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	O(CC[6]O)(CH3)	112.2490	0.000	1	112.3143	1.023	3	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.0055	0.555	4	111.6540	0.849	5	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	110.2480	0.000	1	111.6540	0.849	5	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.7310	0.000	1	111.2690	0.427	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.8070	0.000	1	111.2690	0.427	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.6410	0.000	1	111.5905	0.005	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|O<1>,1|O<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.5400	0.000	1	111.5905	0.005	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.9710	0.000	1	110.9710	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CCCH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CCCH)	110.7060	0.000	1	110.7060	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	111.8930	0.000	1	111.2665	0.626	15	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	111.2218	0.801	14	111.2665	0.626	15	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	O(CC[6]O)(CH3)	111.5610	0.000	1	111.6570	0.018	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.7530	0.000	1	111.6570	0.018	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H){1|C<4>,4|C<3>}	O(CC[6]O)(CCHH)	109.9760	0.000	1	109.9760	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H){1|H<1>,5|C<3>}	O(CC[6]O)(CH3)	111.4385	0.446	2	111.4385	0.199	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.7510	0.969	2	111.7510	0.938	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H){4|C<3>}	O(CC[6]O)(CCHH)	111.1330	0.000	1	111.1330	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	111.3935	0.088	2	111.3935	0.008	2	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.3020	0.000	1	111.3838	0.556	11	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|N<2>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	111.3920	0.785	10	111.3838	0.556	11	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.9870	0.000	1	111.9870	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CCHH)	112.0750	0.000	1	112.0750	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.4250	0.000	1	110.4250	0.000	1	111.4750	0.863	82	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	110.5310	0.000	1	110.5310	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.9940	0.000	1	110.9940	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	109.4510	0.000	1	109.4510	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	108.1790	0.000	1	108.1790	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	109.1770	0.000	1	109.1770	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H){2|C<3>,2|C<4>}	O(CC[6]O)(CCHH)	111.3573	0.934	3	111.3573	0.872	3	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	111.2070	0.000	1	110.7950	0.280	3	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.5890	0.553	2	110.7950	0.280	3	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	112.2950	0.000	1	111.4050	1.584	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.5150	0.000	1	111.4050	1.584	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.9020	0.000	1	109.9020	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	113.6510	0.000	1	111.0485	2.865	6	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,3|C<3>}	O(CC[6]O)(CH3)	111.5980	0.000	1	111.0485	2.865	6	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	109.6170	0.000	1	111.0485	2.865	6	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	110.2100	0.000	1	111.0485	2.865	6	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	110.6075	2.027	2	111.0485	2.865	6	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.2145	0.827	2	110.2145	0.683	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.9785	1.200	4	111.3957	1.158	7	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	112.6920	0.000	1	111.3957	1.158	7	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	111.5820	0.426	2	111.3957	1.158	7	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H){3|C<3>}	O(CC[6]O)(CH3)	109.7470	0.000	1	109.7470	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.5770	0.000	1	110.5770	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	111.3500	0.000	1	111.3500	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)(CH3)	109.9600	0.000	1	109.6150	0.238	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	109.2700	0.000	1	109.6150	0.238	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)(CC3)	109.1880	0.774	2	109.1880	0.598	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,1|S<1>,2|C<4>}	O(CC[6]O)(CCHH)	108.5780	0.000	1	108.5780	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	O(CC[6]O)(CH3)	112.8920	0.000	1	111.3670	4.651	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|P<4>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	109.8420	0.000	1	111.3670	4.651	2	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]O)(CH3)	110.8210	0.437	2	110.7678	0.239	5	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.5625	0.763	2	110.7678	0.239	5	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)(CH3)	111.0720	0.000	1	110.7678	0.239	5	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H)	O(CC[6]O)(CCCH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)(CCCH)	112.6010	0.000	1	112.6010	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CCHH)	108.4320	0.000	1	108.4320	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.4005	1.798	4	112.4005	3.232	4	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H){1|N<3>,2|H<1>,2|O<1>}	O(CC[6]O)(CCHH)	109.4580	0.000	1	109.4580	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H){3|C<3>}	O(CC[6]O)(CCHH)	112.7500	0.000	1	112.7500	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.5920	0.000	1	111.5920	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	109.7480	0.000	1	109.7480	0.000	1	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)(CH3)	110.4637	0.996	3	110.4637	0.993	3	110.7719	1.843	57	111.1688	1.565	190	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C[5,6]-4:C-3:	C(C[6]C[6]2H)(OC[5,6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[6]O)	C(C[6]C[6]2H)(OC[5,6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(C[5,6]C[5,5,6]C[5,6]H)(CC[6]O)	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6a]O)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6a]O)(COO)(OH){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	108.7090	0.000	1	108.7090	0.000	1	108.7090	0.000	1	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5,6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6,6]O)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6]O)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)(CH3)	109.6080	0.000	1	109.6080	0.000	1	109.6080	0.000	1	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	O(CC[6]O)(CH3)	110.6895	0.378	2	110.6895	0.143	2	110.6895	0.143	2	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6]N[6]O)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6,6a]C)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6]N[6]O)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6,6a]C)(COO)(OH){2|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.8160	0.000	1	111.8160	0.000	1	111.8160	0.000	1	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(COO)(OH){1|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.9140	0.000	1	111.9140	0.000	1	110.5030	3.982	2	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(COO)(OC)	O(CC[6]O)(CC3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(COO)(OC){2|H<1>,4|C<3>}	O(CC[6]O)(CC3)	109.0920	0.000	1	109.0920	0.000	1	110.5030	3.982	2	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:S-2:	C-3:C-4:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	O(CC[6]O)(CCHH)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	112.4650	0.000	1	112.5345	0.010	2	112.5345	0.010	2	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:S-2:	C-3:C-4:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	O(CC[6]O)(CCHH)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	112.6040	0.000	1	112.5345	0.010	2	112.5345	0.010	2	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-2:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(CN)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(CN){1|N<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.9470	0.000	1	111.9470	0.000	1	111.9470	0.000	1	110.9534	2.029	10	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(H)	118.5160	0.000	1	118.5160	0.000	1	118.5160	0.000	1	118.5160	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO){3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2{1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.0620	0.607	2	111.0620	0.368	2	112.1084	2.489	8	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2{1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	111.0700	1.539	2	111.0700	2.367	2	112.1084	2.489	8	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2{1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.2710	1.170	2	112.2710	1.368	2	112.1084	2.489	8	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	O(CC[6]O)(CH3)	114.0305	1.237	2	114.0305	1.530	2	112.1084	2.489	8	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH)	O(CC[6]O)(CCHH)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH){1|S<4>,2|C<3>}	O(CC[6]O)(CCHH)	110.4220	2.103	2	110.4220	4.422	2	110.7345	2.566	4	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH){1|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.2480	0.000	1	112.2480	0.000	1	110.7345	2.566	4	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	109.8460	0.000	1	109.8460	0.000	1	110.7345	2.566	4	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2{1|N<3>,5|C<3>}	O(CC[6]O)(CCHH)	109.4080	0.465	2	109.4080	0.216	2	110.7513	2.262	6	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2{1|N<2>,2|C<3>}	O(CC[6]O)(CCHH)	110.8880	2.007	2	110.8880	4.027	2	110.7513	2.262	6	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2{1|C<3>,1|S<2>,3|H<1>}	O(CC[6]O)(CCHH)	111.9580	0.711	2	111.9580	0.506	2	110.7513	2.262	6	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:N-3:	C-3:C-4:	C(C[6]C[6]N[6]N)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]N)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.1310	0.000	1	111.1310	0.000	1	111.1310	0.000	1	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]H)(C[6a]C[6a]2)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]H)(C[6a]C[6a]2)(COO){3|H<1>,6|C<3>}	O(CC[6]O)(CH3)	112.3700	0.000	1	112.3700	0.000	1	112.3700	0.000	1	111.3370	2.348	21	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CH3)(COO){1|C<4>,3|H<1>}	O(CC[6]O)(H)	113.1325	1.723	2	113.1325	2.969	2	113.1325	2.969	2	113.1325	2.969	2	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	O(CC[6]O)(CC3)	110.6840	0.000	1	110.6840	0.000	1	110.6840	0.000	1	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	113.4700	0.425	5	113.6873	0.428	6	113.6873	0.428	6	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<4>,3|H<1>,4|C<3>}	O(CC[6]O)(CH3)	114.7740	0.000	1	113.6873	0.428	6	113.6873	0.428	6	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	112.2370	0.000	1	112.2370	0.000	1	112.2370	0.000	1	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CCHH)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.4230	0.000	1	111.4230	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CH3)(COO){2|C<4>,3|C<3>}	O(CC[6]O)(CH3)	111.2500	0.052	2	111.2500	0.003	2	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CC[6a]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CC[6a]HH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.2615	0.837	2	112.2615	0.700	2	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.3230	0.000	1	112.3230	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.4780	0.190	2	112.4780	0.036	2	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	110.2340	0.000	1	110.2340	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)(CC3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CC3)	110.9860	0.000	1	110.9860	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	112.6180	0.000	1	112.6180	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]O)(CH3)	112.4680	0.000	1	111.1857	2.059	3	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.4530	0.000	1	111.1857	2.059	3	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	109.6360	0.000	1	111.1857	2.059	3	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.3100	0.000	1	111.3100	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	110.4020	0.000	1	110.4020	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.6640	0.000	1	111.6640	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO){1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.9200	0.000	1	110.9200	0.000	1	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHH)(COO){1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.3485	1.108	2	111.3485	1.228	2	111.5056	0.791	20	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6a]-3:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	110.7230	0.000	1	110.7230	0.000	1	110.7230	0.000	1	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C-3:C-4:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]O)(CH3)	113.3120	0.000	1	113.3120	0.000	1	113.3120	0.000	1	111.9731	1.526	30	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-4:C-3:	C-4:C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CH3)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6a]HH)(CC[6]O)	112.5880	0.000	1	112.5880	0.000	1	112.5880	0.000	1	111.1573	0.945	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C[6]-4:C-3:	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CCHH)(COO)	O(C[6]C[6]2H)(CC[6]O)	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CCHH)(COO){4|C<3>}	O(C[6]C[6]2H)(CC[6]O)	110.7755	0.228	2	110.7755	0.052	2	110.7755	0.052	2	111.1573	0.945	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C-4:C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CH3)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[6a]HH)(CC[6]O)	110.4900	0.000	1	110.4900	0.000	1	110.4900	0.000	1	111.1573	0.945	4	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6]O)(H)	113.0480	0.000	1	113.0480	0.000	1	112.5986	0.418	7	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|Br<1>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)(H)	112.1890	0.000	1	112.8100	0.678	3	112.5986	0.418	7	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)(H)	113.7440	0.000	1	112.8100	0.678	3	112.5986	0.418	7	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(H)	112.4970	0.000	1	112.8100	0.678	3	112.5986	0.418	7	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,5|H<1>}	O(CC[6]O)(H)	111.9320	0.000	1	111.9320	0.000	1	112.5986	0.418	7	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)(H)	112.3900	0.535	2	112.3900	0.286	2	112.5986	0.418	7	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6,6]H)(OH)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[5,6]C[6,6]H)(OH)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(H)	112.2900	0.000	1	112.2900	0.000	1	112.2900	0.000	1	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)(H)	113.5805	0.446	2	113.5805	0.199	2	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[6]O)(H)	113.3460	0.000	1	112.6740	1.408	5	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6]O)(H)	111.6280	0.000	1	112.6740	1.408	5	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)(H)	111.3700	0.000	1	112.6740	1.408	5	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)(H)	112.8130	0.000	1	112.6740	1.408	5	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)(H)	114.2130	0.000	1	112.6740	1.408	5	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(H)	118.0210	0.000	1	118.0210	0.000	1	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(H)	111.8565	0.097	2	111.8565	0.009	2	113.2265	3.818	10	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Br-1:	C-3:H-1:	C(C[6]C[6]2Br)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(Br)	O(CC[6]O)(H)	C(C[6]C[6]2Br)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(Br){1|C<4>,4|H<1>}	O(CC[6]O)(H)	114.3970	0.000	1	114.3970	0.000	1	114.3970	0.000	1	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(H)	115.3650	2.902	2	115.3650	8.421	2	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(CC[6]O)(H)	113.8060	0.000	1	113.8060	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,4|H<1>}	O(CC[6]O)(H)	113.2525	0.419	2	113.2525	0.176	2	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(H)	113.8850	0.752	2	113.8850	0.566	2	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(H)	113.5130	0.000	1	113.5547	0.200	4	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)(H)	113.5687	0.546	3	113.5547	0.200	4	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(H)	113.9170	0.000	1	113.8667	0.077	3	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){2|H<1>,3|C<4>}	O(CC[6]O)(H)	113.8415	0.388	2	113.8667	0.077	3	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(H)	114.2700	0.000	1	114.2700	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H){1|H<1>,2|C<3>}	O(CC[6]O)(H)	112.0200	0.000	1	112.0200	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(H)	112.3970	0.000	1	112.3970	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)(H)	112.2780	0.000	1	112.2780	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(H)	116.8910	0.000	1	113.1613	2.185	39	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(H)	113.0410	1.399	14	113.1613	2.185	39	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)(H)	114.5482	1.020	4	113.1613	2.185	39	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,4|H<1>}	O(CC[6]O)(H)	111.8890	0.000	1	113.1613	2.185	39	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(H)	112.5913	1.062	17	113.1613	2.185	39	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)(H)	114.8455	1.341	2	113.1613	2.185	39	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(H)	113.9605	1.088	2	114.3609	0.910	11	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)(H)	114.7853	0.729	4	114.3609	0.910	11	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,4|H<1>}	O(CC[6]O)(H)	114.3600	0.000	1	114.3609	0.910	11	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(H)	114.1370	1.301	4	114.3609	0.910	11	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)(H)	111.1620	0.000	1	111.1620	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<4>,3|H<1>}	O(CC[6]O)(H)	111.1820	0.000	1	111.1820	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(H)	113.3790	0.000	1	112.5407	1.466	6	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(H)	112.3730	1.274	5	112.5407	1.466	6	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(H)	112.9100	0.000	1	112.9100	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	O(CC[6]O)(H)	114.8590	0.000	1	114.9637	3.862	3	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)(H)	115.0160	2.776	2	114.9637	3.862	3	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<3>,4|H<1>}	O(CC[6]O)(H)	113.3690	0.000	1	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<3>,3|H<1>}	O(CC[6]O)(H)	114.6680	0.330	2	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)(H)	111.7290	0.000	1	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(H)	113.6450	1.463	63	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,3|C<3>}	O(CC[6]O)(H)	123.4770	0.000	1	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(H)	113.9262	1.596	41	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	O(CC[6]O)(H)	113.0153	1.692	4	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	O(CC[6]O)(H)	114.4232	1.423	9	113.8557	3.032	122	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)(H)	113.7420	0.000	1	113.7420	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H){1|C<4>,1|S<4>,2|H<1>}	O(CC[6]O)(H)	114.4550	0.000	1	114.4550	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(H)	112.5180	0.000	1	112.5180	0.000	1	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(H)	112.4160	1.045	4	112.1173	0.686	7	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(H)	111.7190	0.067	3	112.1173	0.686	7	113.6234	2.677	212	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)(H)	109.7930	0.000	1	109.7930	0.000	1	110.9070	1.394	5	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)(H)	112.1310	0.000	2	112.1310	0.000	2	110.9070	1.394	5	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(H)	109.7660	0.000	1	110.2400	0.449	2	110.9070	1.394	5	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)(H)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(H)	110.7140	0.000	1	110.2400	0.449	2	110.9070	1.394	5	113.5163	2.777	236	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:3:	C[6]-4:O-2:O-1:	C[4x6]-4:C[6]-4:C-3:H-1:	C-3:C-3:	C(C[6]C[4x6]C[6]H)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)(CCO)	C(C[6]C[4x6]C[6]H)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H){2|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CCO)	118.0670	0.000	1	118.0670	0.000	1	118.0670	0.000	1	113.1720	14.600	8	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:3:	C[6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C-3:C-3:	C(C[6]C[5,6,6]C[6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)(CCO)	C(C[6]C[5,6,6]C[6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H){2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CCO)	117.1900	0.102	2	117.1900	0.010	2	117.1900	0.010	2	113.1720	14.600	8	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	O(C[6a]C[6a]2)(CC[6]O)	110.4870	0.000	1	110.4870	0.000	1	110.9810	3.125	4	113.1720	14.600	8	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(C[6a]C[6a]2)(CC[6]O)	110.0930	1.550	2	111.1457	4.526	3	110.9810	3.125	4	113.1720	14.600	8	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	O(C[6a]C[6a]2)(CC[6]O)	113.2510	0.000	1	111.1457	4.526	3	110.9810	3.125	4	113.1720	14.600	8	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	N[5]-3:C-3:	C(C[6]C[6]2H)(ON[5])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(N[5]C[5]2)(CC[6]O)	C(C[6]C[6]2H)(ON[5])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(N[5]C[5]2)(CC[6]O)	109.0050	0.000	1	109.0050	0.000	1	109.0050	0.000	1	113.1720	14.600	8	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[3,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.6210	0.000	1	111.6210	0.000	1	111.1820	0.385	2	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[3,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.7430	0.000	1	110.7430	0.000	1	111.1820	0.385	2	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.3190	0.434	2	111.3190	0.188	2	110.8370	0.791	3	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]O)(CCHH)	109.8730	0.000	1	109.8730	0.000	1	110.8370	0.791	3	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	O(CC[6]O)(CH3)	111.9190	0.000	1	111.9190	0.000	1	111.9830	0.008	2	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	112.0470	0.000	1	112.0470	0.000	1	111.9830	0.008	2	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|N<3>,3|C<3>,3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	109.5630	0.000	1	109.5630	0.000	1	109.5630	0.000	1	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])2(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])2(COO)(H){1|O<2>,2|N<3>,2|O<1>,7|C<3>}	O(CC[6]O)(CCHH)	110.2350	0.000	1	110.2350	0.000	1	109.7896	2.746	5	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[5,6]C[5,6]C[5]H)(COO)(H){1|O<1>,2|C<4>,2|N<3>,3|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.2940	0.000	1	112.2940	0.000	1	109.7896	2.746	5	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>,2|O<1>,2|O<2>,3|H<1>}	O(CC[6]O)(CC3)	109.4920	0.000	1	108.8063	0.808	3	109.7896	2.746	5	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H){1|N<2>,1|O<2>,2|C<3>,2|C<4>,2|N<3>,2|O<1>,3|H<1>}	O(CC[6]O)(CC3)	108.4635	0.954	2	108.8063	0.808	3	109.7896	2.746	5	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H){1|C<3>,1|H<1>,3|C<4>,3|O<2>}	O(CC[6]O)(CH3)	112.3470	0.000	1	112.3470	0.000	1	111.4850	1.914	9	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	O(CC[6]O)(CH3)	111.5870	0.000	1	110.5880	1.996	2	111.4850	1.914	9	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	O(CC[6]O)(CH3)	109.5890	0.000	1	110.5880	1.996	2	111.4850	1.914	9	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.5915	0.564	2	112.5915	0.318	2	111.4850	1.914	9	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H){3|C<4>}	O(CC[6]O)(CH3)	111.1647	1.611	4	111.1647	2.595	4	111.4850	1.914	9	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.1250	0.000	1	112.1250	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.2245	3.515	2	111.2245	12.355	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.3400	0.000	1	112.3400	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	111.6925	0.779	2	111.6925	0.606	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	110.7580	0.000	1	110.7580	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.1020	1.711	2	112.1020	2.928	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	111.2520	0.061	2	111.2520	0.004	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.5000	0.502	2	110.5000	0.252	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|Si<4>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)(CCHH)	112.0200	0.000	1	112.0200	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)(CC3)	110.9940	0.000	1	110.9940	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	O(CC[6]O)(CCHH)	112.3580	0.000	1	111.1800	2.775	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CCHH)	110.0020	0.000	1	111.1800	2.775	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.0240	0.308	3	111.8150	0.671	6	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.1735	0.985	2	111.8150	0.671	6	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.4710	0.000	1	111.8150	0.671	6	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.0280	0.000	1	111.0280	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,5|C<3>}	O(CC[6]O)(CCHH)	111.1670	0.000	1	111.1670	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6]O)(CCHH)	110.5220	0.000	1	110.5220	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6]O)(CH3)	112.3640	0.000	1	112.3640	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CCHH)	111.6407	2.098	3	111.6407	4.401	3	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)(CH3)	110.5550	0.000	1	110.5550	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.0940	0.000	1	111.6090	0.530	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.1240	0.000	1	111.6090	0.530	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CC3)	112.4480	0.000	1	110.9130	4.712	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	O(CC[6]O)(CC3)	109.3780	0.000	1	110.9130	4.712	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|O<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.8290	0.000	1	110.6760	0.957	4	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.1460	0.000	1	110.6760	0.957	4	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|N<3>,2|O<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.8645	0.049	2	110.6760	0.957	4	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)(CH3)	110.5790	0.000	1	110.5790	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	112.1130	0.000	1	112.1130	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<4>,3|C<3>}	O(CC[6]O)(CCHH)	111.0105	1.217	2	111.0105	1.481	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	O(CC[6]O)(CCHH)	110.5500	0.000	1	110.5500	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	112.7590	0.000	1	112.7590	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	112.3000	0.000	1	112.3000	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	O(CC[6]O)(CC3)	110.5410	0.000	1	110.5410	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)(CH3)	110.8850	0.000	1	111.2521	0.180	7	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	111.4537	0.368	3	111.2521	0.180	7	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	O(CC[6]O)(CH3)	111.1730	0.518	3	111.2521	0.180	7	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	O(CC[6]O)(CH3)	111.8926	0.584	7	111.6444	0.548	10	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,4|C<3>,5|H<1>}	O(CC[6]O)(CH3)	111.5255	0.418	2	111.6444	0.548	10	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){2|C<4>,4|C<3>,4|H<1>}	O(CC[6]O)(CH3)	110.1450	0.000	1	111.6444	0.548	10	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	O(CC[6]O)(CCHH)	110.4590	0.000	1	109.9890	0.442	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.5190	0.000	1	109.9890	0.442	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.1455	1.033	2	111.1455	1.067	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,3|H<1>}	O(CC[6]O)(CC3)	111.8220	0.000	1	111.6370	0.068	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,4|H<1>}	O(CC[6]O)(CC3)	111.4520	0.000	1	111.6370	0.068	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	108.5540	0.000	1	108.5540	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.2310	0.000	1	111.9170	0.941	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	112.6030	0.000	1	111.9170	0.941	2	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	111.7680	0.000	1	111.7680	0.000	1	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.2927	0.561	3	111.2927	0.315	3	111.3375	1.062	77	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.1520	0.000	1	111.5885	0.635	2	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	111.0250	0.000	1	111.5885	0.635	2	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.8220	0.000	1	111.8220	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H){1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.7640	0.000	1	111.7640	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.8980	0.000	1	110.8980	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H){1|C<4>,2|C<3>}	O(CC[6]O)(CH3)	109.5210	0.000	1	109.5210	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	108.7150	0.000	1	108.7150	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.9940	0.178	2	112.1508	0.549	9	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.1418	1.026	5	112.1508	0.549	9	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	O(CC[6]O)(CH3)	112.3300	0.190	2	112.1508	0.549	9	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CH3)	112.2240	0.000	1	112.2240	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	111.2230	0.000	1	111.2230	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CCHH)	110.4480	0.000	1	110.4480	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	O(CC[6]O)(CCHH)	110.8750	0.000	1	110.8750	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	110.9130	0.260	2	111.4685	0.728	14	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.3360	0.049	2	111.4685	0.728	14	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	111.2287	0.343	3	111.4685	0.728	14	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	111.4821	1.069	7	111.4685	0.728	14	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.6930	0.357	4	110.8990	0.637	9	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	110.4690	1.789	2	110.8990	0.637	9	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	111.4603	0.127	3	110.8990	0.637	9	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	111.7150	0.000	1	111.7150	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)(CH3)	111.4230	0.000	1	111.4230	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	109.7050	0.000	1	109.7050	0.000	1	111.3373	0.956	46	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6,6]S[6]H)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]S[6]H)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H){2|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	109.5840	0.000	1	109.5840	0.000	1	109.5840	0.000	1	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Br-1:	C-3:C-4:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br)	O(CC[6]O)(CCCH)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br){1|C<3>,3|H<1>}	O(CC[6]O)(CCCH)	117.0980	8.432	2	117.0980	71.091	2	117.0980	71.091	2	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Cl-1:	C-3:C-4:	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl)	O(CC[6]O)(CCHH)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.0090	0.000	1	111.0090	0.000	1	111.0090	0.000	1	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F)	O(CC[6]O)(CC3)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F){3|C<3>,4|H<1>}	O(CC[6]O)(CC3)	112.0810	0.000	1	112.0810	0.000	1	110.6270	4.228	2	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:F-1:	C-3:C-4:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F)	O(CC[6]O)(CC3)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F){1|S<4>,4|C<3>}	O(CC[6]O)(CC3)	109.1730	0.000	1	109.1730	0.000	1	110.6270	4.228	2	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CCHH)	111.3770	0.000	1	111.3770	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]O)(CH3)	112.2310	0.000	1	112.8100	3.687	3	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	114.9530	0.000	1	112.8100	3.687	3	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	111.2460	0.000	1	112.8100	3.687	3	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.4530	0.113	2	110.4530	0.013	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	109.9400	0.000	1	109.9400	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.1175	0.370	2	111.1175	0.137	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.8670	0.000	1	111.8670	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6]O)(CCHH)	112.4830	0.000	1	112.4830	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H){1|S<2>,3|C<3>}	O(CC[6]O)(CH3)	111.8470	0.000	1	111.8470	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CCHH)	113.2480	0.000	1	113.2480	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H){1|S<2>,2|C<3>,4|H<1>}	O(CC[6]O)(CCHH)	110.9840	0.000	1	110.9840	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	113.8840	0.000	1	113.8840	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H){2|C<3>,3|C<4>}	O(CC[6]O)(CC3)	111.6900	0.000	1	111.6900	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H){4|C<3>}	O(CC[6]O)(CCHH)	111.0330	0.000	1	111.0330	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){1|C<4>,4|C<3>}	O(CC[6]O)(CCHH)	112.0400	0.000	1	111.6230	0.348	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){4|C<3>}	O(CC[6]O)(CCHH)	111.2060	0.000	1	111.6230	0.348	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	111.0810	0.000	1	111.0810	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H){1|C<3>,1|N<4>,3|H<1>}	O(CC[6]O)(CCHH)	111.4225	0.254	2	111.4225	0.064	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.4440	0.000	1	111.4440	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CC3)	110.6953	0.852	3	110.3786	1.533	5	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CC3)	108.5020	0.000	1	110.3786	1.533	5	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){2|C<3>,3|C<4>}	O(CC[6]O)(CC3)	111.3050	0.000	1	110.3786	1.533	5	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	111.6772	0.950	6	111.6772	0.903	6	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,2|O<2>,4|C<3>}	O(CC[6]O)(CCHH)	112.5950	0.000	1	112.5950	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H){1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CH3)	109.3090	0.000	1	109.3090	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	O(CC[6]O)(CH3)	111.7490	0.000	1	111.7490	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|N<4>,4|H<1>}	O(CC[6]O)(CC3)	110.6890	0.000	1	110.6890	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	111.9200	0.000	1	111.8287	1.551	6	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	113.6150	0.000	1	111.8287	1.551	6	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)(CH3)	112.3110	0.000	1	111.8287	1.551	6	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.2220	0.000	1	111.8287	1.551	6	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.4520	0.614	2	111.8287	1.551	6	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(CC3)	110.5110	0.000	1	110.5110	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)(CCHH)	112.2205	0.644	2	112.2205	0.415	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	111.6310	0.000	1	111.6310	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H){1|H<1>,3|C<4>}	O(CC[6]O)(CH3)	111.1505	1.059	4	111.1505	1.121	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.2525	0.436	2	111.2525	0.190	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]O)(CH3)	110.2855	0.117	2	110.2855	0.014	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H){2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	109.2850	0.000	1	109.2850	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	110.8050	0.000	1	110.8050	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.8950	0.301	2	111.8950	0.091	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.7305	0.713	2	111.7305	0.509	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H)	O(CC[6]O)(CCCH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)(CCCH)	110.2990	0.000	1	110.2990	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	113.9940	0.000	1	113.9940	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	O(CC[6]O)(CH3)	112.1920	0.000	1	112.1920	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)(CCHH)	109.9800	0.000	1	109.9800	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H){1|C<4>,1|H<1>,1|I<1>}	O(CC[6]O)(CC3)	109.3440	0.000	1	109.3440	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	111.9485	0.800	2	112.1655	0.402	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	O(CC[6]O)(CCHH)	111.9470	0.000	1	112.1655	0.402	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	O(CC[6]O)(CCHH)	112.8180	0.000	1	112.1655	0.402	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	O(CC[6]O)(CH3)	111.2110	0.000	1	112.0007	1.740	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.2640	1.481	3	112.0007	1.740	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H){1|H<1>,2|C<2>,3|C<3>}	O(CC[6]O)(CCHH)	111.5160	0.000	1	111.5160	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CCCH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){3|H<1>,4|C<3>}	O(CC[6]O)(CCCH)	112.9800	0.000	1	112.9800	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	O(CC[6]O)(CCHH)	112.6175	0.740	2	111.8572	1.243	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.4380	0.000	1	111.8572	1.243	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){3|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.7560	0.000	1	111.8572	1.243	4	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	112.1040	0.000	1	111.4315	0.905	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){3|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.7590	0.000	1	111.4315	0.905	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.0240	0.000	1	112.0240	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CC3)	112.0260	0.000	2	112.0260	0.000	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H){1|H<1>,1|O<2>,6|C<3>}	O(CC[6]O)(CH3)	112.4120	0.000	1	112.4120	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	O(CC[6]O)(CH3)	111.6082	0.915	4	111.4514	0.751	5	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.8240	0.000	1	111.4514	0.751	5	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(H)	O(CC[6]O)(CC3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(H){2|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)(CC3)	110.1030	0.000	2	110.1030	0.000	2	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H){1|O<1>,4|C<3>}	O(CC[6]O)(CCHH)	111.6360	0.000	1	111.6360	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H){3|C<3>,4|H<1>}	O(CC[6]O)(CCHH)	111.2590	0.000	1	111.2590	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	112.8420	0.000	1	112.8420	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CCHH)	109.9260	0.000	1	109.9260	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CH3)	110.5580	0.000	1	110.5580	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	110.7461	0.742	7	110.7461	0.550	7	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CCHH)	111.3110	0.000	1	111.3110	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	112.7030	0.000	1	112.7030	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	113.2810	0.000	1	113.2810	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>}	O(CC[6]O)(CH3)	112.1070	0.000	1	112.1070	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.7340	0.000	1	110.7340	0.000	1	111.4613	1.229	111	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)(CCHH)	108.9040	0.000	1	108.9040	0.000	1	110.6290	1.363	4	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.2995	0.260	2	111.2995	0.067	2	110.6290	1.363	4	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	111.0130	0.000	1	111.0130	0.000	1	110.6290	1.363	4	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){1|H<1>,1|S<2>,4|C<3>}	O(CC[6]O)(CCHH)	110.2630	0.065	2	110.2630	0.004	2	110.6163	0.630	11	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	109.9670	0.000	1	109.9670	0.000	1	110.6163	0.630	11	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.5623	1.131	4	110.5956	0.964	5	110.6163	0.630	11	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	110.7290	0.000	1	110.5956	0.964	5	110.6163	0.630	11	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.9420	0.000	1	111.9420	0.000	1	110.6163	0.630	11	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)(CCHH)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){3|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	110.6830	0.024	2	110.6830	0.001	2	110.6163	0.630	11	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:4:	C[6]-4:O-2:O-1:	Si[6]-4:C[6]-4:C-3:H-1:	C-3:C-4:	C(C[6]Si[6]C[6]H)(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)(CH3)	C(C[6]Si[6]C[6]H)(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	110.9840	0.000	1	110.9840	0.000	1	110.9840	0.000	1	111.3444	1.697	278	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,3|C<3>}	O(CC[6a]HH)(CC[6]O)	110.4270	0.000	1	110.4270	0.000	1	110.4270	0.000	1	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5]-4:C-3:	C(C[6]C[5,6]C[6]H)(OC[5])(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(C[5]C[5]2H)(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC[5])(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]2H)(CC[6]O)	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Cl-1:	C[6]-4:C-3:	C(C[6]C[6]2Cl)(OC[6])(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl)	O(C[6]C[6]2H)(CC[6]O)	C(C[6]C[6]2Cl)(OC[6])(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl){2|C<3>,2|H<1>}	O(C[6]C[6]2H)(CC[6]O)	112.7660	0.000	1	112.7660	0.000	1	112.7660	0.000	1	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	O(CC[6a]HH)(CC[6]O)	109.3790	0.000	1	109.3790	0.000	1	110.7029	2.263	14	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6a]HH)(CC[6]O)	111.1415	1.409	4	111.1415	1.986	4	110.7029	2.263	14	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	O(CC[6a]HH)(CC[6]O)	110.7565	2.764	2	110.7565	7.640	2	110.7029	2.263	14	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6a]CH)(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	O(CC[6a]CH)(CC[6]O)	109.5033	0.290	4	109.5033	0.084	4	110.7029	2.263	14	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]HH)(CC[6]O)	111.7425	0.602	2	111.7425	0.362	2	110.7029	2.263	14	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-4:C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[5]HH)(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	O(CC[5]HH)(CC[6]O)	112.8840	0.000	1	112.8840	0.000	1	110.7029	2.263	14	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[3,6]-4:C-3:	C(C[6]C[6]2H)(OC[3,6])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(C[3,6]C[3,6]N[3]O[6])(CC[6]O)	C(C[6]C[6]2H)(OC[3,6])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(C[3,6]C[3,6]N[3]O[6])(CC[6]O)	110.6850	0.000	1	110.6850	0.000	1	110.6850	0.000	1	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C-3:	C(C[6]C[6]2H)(OC[5])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(C[5]C[5,6]C[5]H)(CC[6]O)	C(C[6]C[6]2H)(OC[5])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(C[5]C[5,6]C[5]H)(CC[6]O)	111.6880	0.000	1	111.6880	0.000	1	111.6880	0.000	1	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:	C(C[6]C[6]2H)(OC[6])(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(C[6]C[6]2H)(CC[6]O)	C(C[6]C[6]2H)(OC[6])(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,3|H<1>}	O(C[6]C[6]2H)(CC[6]O)	111.8515	0.707	4	111.8515	0.500	4	111.8515	0.500	4	111.0397	1.775	23	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:H-1:	C(C[6]C[6]2O)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(OH)	O(CC[6]O)(H)	C(C[6]C[6]2O)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(OH){1|C<4>,4|H<1>}	O(CC[6]O)(H)	112.0060	0.000	1	112.0060	0.000	1	112.0060	0.000	1	112.0060	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:N-2:	C-3:C-4:	C(C[6]C[5,6]C[6]N)(OC)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]N)(OC)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC){2|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)(CCHH)	110.4870	0.000	1	110.4870	0.000	1	110.4870	0.000	1	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HO)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HO)(COO)(OH){2|C<3>,5|C<4>}	O(CC[6]O)(CH3)	113.9830	0.000	1	113.9830	0.000	1	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH){2|C<3>,5|C<4>}	O(CC[6]O)(CH3)	111.2730	0.000	1	112.1605	1.575	2	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH){3|C<3>,4|C<4>}	O(CC[6]O)(CH3)	113.0480	0.000	1	112.1605	1.575	2	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH){2|C<3>,5|C<4>}	O(CC[6]O)(CH3)	111.0397	0.380	4	111.3071	1.172	8	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH){3|C<3>,4|C<4>}	O(CC[6]O)(CH3)	111.5745	1.549	4	111.3071	1.172	8	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(OH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)(CCHH)	111.8250	0.000	1	111.8250	0.000	1	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[5,6]HH)(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[5,6]HH)(COO)(OH){1|N<3>,1|O<1>,6|C<3>}	O(CC[6]O)(CCHH)	111.4142	0.819	4	111.4142	0.671	4	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(OH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	112.6820	0.000	2	112.6820	0.000	2	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]HH)(COO)(OSi)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]HH)(COO)(OSi){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)(CH3)	111.5130	0.000	1	111.5130	0.000	1	111.7432	1.163	19	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	110.1190	0.000	1	110.1190	0.000	1	110.1190	0.000	1	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.0290	0.351	2	111.4727	0.652	3	111.4727	0.652	3	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.3600	0.000	1	111.4727	0.652	3	111.4727	0.652	3	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	113.3590	0.000	1	113.3590	0.000	1	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(CN)	O(CC[6]O)(CC3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(CN){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CC3)	110.2490	0.000	1	110.2490	0.000	1	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.4270	0.000	1	112.4270	0.000	1	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.5710	0.000	1	112.5710	0.000	1	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){5|C<3>}	O(CC[6]O)(CCHH)	110.6750	0.000	1	110.6750	0.000	1	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.4740	0.000	1	110.4740	0.000	1	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,1|H<1>,6|C<3>}	O(CC[6]O)(CH3)	110.2560	0.000	1	111.3930	2.586	2	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	112.5300	0.000	1	111.3930	2.586	2	111.5676	1.619	8	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-2:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NS)	O(CC[6]O)(CCHH)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NS){1|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	110.9040	0.000	1	110.9040	0.000	1	109.9380	0.711	3	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-2:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NC)	O(CC[6]O)(CCHH)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NC){4|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	109.4550	0.148	2	109.4550	0.022	2	109.9380	0.711	3	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]O)(CH3)	111.0540	0.000	1	111.0540	0.000	1	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	113.9970	0.000	1	113.9970	0.000	1	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	O(CC[6]O)(CH3)	111.3050	0.000	2	111.3050	0.000	2	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	113.1865	0.740	2	113.1865	0.548	2	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	113.3850	0.000	1	113.3850	0.000	1	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH){1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	110.9230	0.335	2	110.9230	0.112	2	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(OH)	O(CC[6]O)(CH3)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(OH){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	113.1400	0.000	1	113.1400	0.000	1	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:C-4:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)(CCHH)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	111.4340	0.000	1	111.4340	0.000	1	112.1672	1.488	11	111.6160	1.457	46	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-4:C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<4>,4|C<3>,4|H<1>}	O(CC[6a]HH)(CC[6]O)	111.0280	0.000	1	111.0280	0.000	1	111.0280	0.000	1	111.0280	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:1:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6a]-3:C-3:	C-3:H-1:	C(C[6]C[5,6]2C[6a])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)2(C[6a]C[6a]2)(COO)	O(CC[6]O)(H)	C(C[6]C[5,6]2C[6a])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)2(C[6a]C[6a]2)(COO){1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|C<3>,4|H<1>}	O(CC[6]O)(H)	112.9810	0.000	1	112.9810	0.000	1	112.9810	0.000	1	113.6120	0.892	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(H)	113.3010	0.153	2	113.3010	0.023	2	113.3010	0.023	2	113.6120	0.892	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:H-1:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(NHS)	O(CC[6]O)(H)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(NHS){1|C<4>,4|H<1>}	O(CC[6]O)(H)	114.4505	1.503	2	114.4505	2.258	2	114.0297	1.660	3	113.6120	0.892	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:H-1:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	O(CC[6]O)(H)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	O(CC[6]O)(H)	113.1880	0.000	1	113.1880	0.000	1	114.0297	1.660	3	113.6120	0.892	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|H<1>,2|C<3>}	O(CC[6]O)(CHH)	110.3840	0.000	1	110.3840	0.000	1	110.3840	0.000	1	110.3840	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[4x6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[4x6]C[6]C)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[4x6]C[6]C)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.2395	0.957	2	111.2395	0.915	2	111.2395	0.915	2	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[5]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]O)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[5]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]O)(COO){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	O(CC[6]O)(CH3)	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)(CH3)	111.8700	1.520	2	111.8700	2.311	2	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	109.8840	0.672	2	109.8840	0.451	2	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,4|C<4>}	O(CC[6]O)(CCHH)	110.3360	1.121	2	110.3360	1.258	2	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,4|C<4>}	O(CC[6]O)(CH3)	112.4070	1.680	2	112.4070	2.823	2	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2{1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.4065	0.880	2	112.4065	0.775	2	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CH3)	111.4740	0.068	2	112.0262	1.128	6	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.3023	1.255	4	112.0262	1.128	6	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2{1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)(CH3)	111.8185	0.346	2	111.8185	0.120	2	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CC3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CC3)	109.7615	0.152	2	109.7615	0.023	2	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)(CH3)	111.7119	0.591	8	111.7119	0.349	8	111.5293	1.318	28	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2{1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)(CH3)	112.4190	1.389	2	112.4190	1.929	2	111.2369	1.670	23	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.7493	1.356	4	111.7493	1.840	4	111.2369	1.670	23	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	109.7265	0.045	2	109.7265	0.002	2	111.2369	1.670	23	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.7110	0.000	1	112.7110	0.000	1	111.2369	1.670	23	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)(CCHH)	109.1790	0.031	2	109.1790	0.001	2	111.2369	1.670	23	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	O(CC[6]O)(CH3)	111.3409	0.958	12	111.3409	0.919	12	111.2369	1.670	23	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	O(CC[6]O)(CH3)	111.2235	0.111	2	110.5801	0.415	7	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	O(CC[6]O)(CH3)	110.2195	0.036	2	110.5801	0.415	7	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	109.9300	0.038	2	110.5801	0.415	7	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	111.3150	0.000	1	110.5801	0.415	7	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)(CH3)	111.4800	1.026	4	111.4800	1.053	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[6]O)(CH3)	109.7255	0.183	2	109.7255	0.034	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2{1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	112.1565	2.415	2	112.1565	5.831	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2{3|C<3>}	O(CC[6]O)(CCHH)	111.6392	1.239	6	111.6392	1.536	6	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[6]O)(CH3)	113.4120	0.505	2	112.8530	1.220	6	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|O<2>,2|C<3>}	O(CC[6]O)(CH3)	112.5735	1.279	4	112.8530	1.220	6	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CH3)	111.7630	0.368	2	111.9310	0.163	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O(CC[6]O)(CH3)	112.0990	0.489	2	111.9310	0.163	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	111.1513	1.731	4	111.1391	1.357	8	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	111.3875	0.247	2	111.1391	1.357	8	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)(CCHH)	110.8665	0.416	2	111.1391	1.357	8	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	O(CC[6]O)(CCHH)	109.7860	0.313	2	110.2745	0.351	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	110.7630	0.034	2	110.2745	0.351	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.4718	1.652	6	112.4718	2.730	6	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2{4|C<3>}	O(CC[6]O)(CCHH)	110.7650	0.523	2	110.7650	0.274	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2{1|H<1>,3|C<3>}	O(CC[6]O)(CH3)	111.8755	0.654	4	111.8755	0.428	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<2>,2|C<3>}	O(CC[6]O)(CCHH)	111.2210	0.201	2	111.5277	2.378	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>}	O(CC[6]O)(CCHH)	111.8345	2.592	2	111.5277	2.378	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|O<1>,2|C<3>}	O(CC[6]O)(CH3)	112.3100	1.769	2	112.3100	3.130	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	O(CC[6]O)(CH3)	111.0640	0.143	2	111.0640	0.020	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.2540	0.000	1	110.2540	0.000	1	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2{1|C<3>,1|S<2>,3|H<1>}	O(CC[6]O)(CH3)	112.5790	1.325	2	112.5790	1.756	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)2(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)2(COO)2{1|C<4>,2|C<2>,2|H<1>}	O(CC[6]O)(CCHH)	111.2725	0.158	2	111.2725	0.025	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2{1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.0625	0.592	2	112.0625	0.350	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CC3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,4|H<1>}	O(CC[6]O)(CC3)	108.7090	0.000	1	108.7090	0.000	1	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CCCH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,1|O<1>}	O(CC[6]O)(CCCH)	110.6695	0.469	2	110.8067	1.150	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CCCH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|O<1>,2|C<3>}	O(CC[6]O)(CCCH)	110.9440	1.776	2	110.8067	1.150	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)(CCHH)	110.6635	0.173	2	110.6635	0.030	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)(CH3)	111.1165	0.746	2	111.2363	0.918	10	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.0950	0.037	2	111.2363	0.918	10	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,1|S<4>,2|C<3>}	O(CC[6]O)(CH3)	111.5435	0.206	2	111.2363	0.918	10	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	110.9355	1.155	2	111.2363	0.918	10	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{3|C<3>}	O(CC[6]O)(CH3)	112.4910	0.420	2	111.2363	0.918	10	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2{2|H<1>,4|C<3>}	O(CC[6]O)(CH3)	110.6505	0.767	2	110.6505	0.589	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2{3|C<3>,4|H<1>}	O(CC[6]O)(CH3)	110.6880	0.634	2	110.6880	0.401	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	108.3410	0.000	1	108.3410	0.000	1	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)(CH3)	112.4095	0.329	2	111.3798	1.233	12	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	112.1865	2.488	2	111.3798	1.233	12	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.2745	0.551	4	111.3798	1.233	12	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)(CH3)	110.5670	0.288	4	111.3798	1.233	12	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2{1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)(CH3)	111.2080	1.288	2	111.2080	1.660	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	O(CC[6]O)(CCHH)	113.0725	0.415	2	113.0725	0.172	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	O(CC[6]O)(CH3)	111.3365	3.119	2	111.3365	9.728	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,3|C<4>}	O(CC[6]O)(CH3)	109.3225	0.564	2	109.3225	0.318	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	O(CC[6]O)(CH3)	110.7739	1.446	8	110.7739	2.091	8	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[6]O)(CH3)	111.1223	0.745	4	111.1223	0.554	4	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CH3)	110.0520	0.567	2	110.0520	0.322	2	111.2802	1.653	126	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH){1|C<3>,4|H<1>}	O(CC[6]O)(CH3)	112.7180	0.000	1	112.7180	0.000	1	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<3>,4|H<1>}	O(CC[6]O)(CH3)	111.8505	0.520	2	111.7588	0.157	5	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.6977	0.405	3	111.7588	0.157	5	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	O(CC[6]O)(CH3)	110.4660	0.000	1	110.4660	0.000	1	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NCH)	O(CC[6]O)(CCHH)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NCH){4|H<1>,5|C<3>}	O(CC[6]O)(CCHH)	111.2940	0.000	1	111.2940	0.000	1	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO){1|C<4>,4|C<3>}	O(CC[6]O)(CCHH)	110.8790	0.000	1	110.8790	0.000	1	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO){1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)(CH3)	110.2137	0.295	3	110.2137	0.087	3	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH){1|C<4>}	O(CC[6]O)(CH3)	111.5960	0.000	1	111.5960	0.000	1	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:C-4:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]HH)2(COO)(NCH)	O(CC[6]O)(CH3)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]HH)2(COO)(NCH){1|C<4>}	O(CC[6]O)(CH3)	112.1780	1.226	2	112.1780	1.503	2	111.3829	0.808	15	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:S-3:	C-3:C-4:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	111.0790	0.000	1	111.0790	0.000	1	111.0790	0.000	1	111.3212	1.505	196	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-4:C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)2(CHH)(COO)	O(CC[6a]CH)(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)2(CHH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6a]CH)(CC[6]O)	114.0740	0.000	1	114.0740	0.000	1	114.0740	0.000	1	114.0740	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6]O)(H)	113.4310	0.000	1	115.0586	5.956	38	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(H)	116.1032	2.293	10	115.0586	5.956	38	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(H)	114.7320	2.454	27	115.0586	5.956	38	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(H)	113.5270	0.000	1	113.5270	0.000	1	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(H)	114.4120	0.000	1	113.3917	0.332	7	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(H)	113.2217	0.394	6	113.3917	0.332	7	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(H)	115.0380	0.000	1	114.9698	0.441	4	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)(H)	115.7540	0.000	1	114.9698	0.441	4	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(H)	114.5435	0.583	2	114.9698	0.441	4	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)(H)	116.1670	0.000	1	116.0780	0.016	2	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(H)	115.9890	0.000	1	116.0780	0.016	2	114.8372	4.805	52	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(H)	112.9640	1.305	6	112.9640	1.702	6	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]HH)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]HH)(COO){2|C<3>,3|C<4>}	O(CC[6]O)(H)	114.8895	0.469	2	114.8895	0.220	2	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)(H)	113.7673	1.926	4	113.7673	3.708	4	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(H)	115.9815	0.033	2	115.9815	0.001	2	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)(H)	115.7020	0.000	1	115.7020	0.000	1	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO){2|H<1>,3|C<4>}	O(CC[6]O)(H)	114.9360	0.000	1	114.9360	0.000	1	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CCHH)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CCHH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(H)	112.3460	0.188	2	112.3460	0.035	2	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)(H)	115.7949	2.318	14	115.7949	5.371	14	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:H-1:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]O[6]HH)2(CH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	O(CC[6]O)(H)	115.7310	2.844	2	115.7310	8.088	2	114.7799	4.653	34	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[6]C[6]3)(OH)(O)	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO)	O(CC[6]O)(H)	C(C[6]C[6]3)(OH)(O)	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO){3|C<4>,8|H<1>}	O(CC[6]O)(H)	113.7720	0.000	1	113.7720	0.000	1	113.7720	0.000	1	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:H-1:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NCCH)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NCCH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(H)	114.7360	0.000	1	114.7360	0.000	1	112.9885	6.108	2	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:1:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:H-1:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NH3)(COO)	O(CC[6]O)(H)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NH3)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(H)	111.2410	0.000	1	111.2410	0.000	1	112.9885	6.108	2	114.7618	4.685	89	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:2:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:N-2:	C(C[6]C[6,6]C[6]C)(ON)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(NC)	C(C[6]C[6,6]C[6]C)(ON)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(NC)	110.4820	0.000	1	110.4820	0.000	1	110.4820	0.000	1	110.4820	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]O[6]HH)2(CH3)(COO)	O(CC[6]O)2	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	O(CC[6]O)2	111.6123	1.811	4	111.6123	3.280	4	111.6123	3.280	4	111.4112	2.072	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){1|C<3>,4|C<4>}	O(C[6a]C[6a]2)(CC[6]O)	110.8750	0.000	1	111.0090	0.036	2	111.0090	0.036	2	111.4112	2.072	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO)	O(C[6a]C[6a]2)(CC[6]O)	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(C[6a]C[6a]2)(CC[6]O)	111.1430	0.000	1	111.0090	0.036	2	111.0090	0.036	2	111.4112	2.072	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[3]-4:C[6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[6]C[3]C[6]2)(OC)(O)	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO)	O(CC[6]O)(CH3)	C(C[6]C[3]C[6]2)(OC)(O)	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO){1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.0770	0.000	1	111.0770	0.000	1	111.0770	0.000	1	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[4,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[4,6]C[6]C)(OC)(O)	C[6](C[4,6]C[3,4,6]C[4,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CC3)	C(C[6]C[4,6]C[6]C)(OC)(O)	C[6](C[4,6]C[3,4,6]C[4,6]O)(C[6]C[6]HH)(CH3)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)(CC3)	110.7860	0.700	2	110.7860	0.490	2	110.7860	0.490	2	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(COO){1|C<2>,1|O<1>,2|H<1>,3|C<4>}	O(CC[6]O)(CH3)	110.7980	0.000	1	110.7980	0.000	1	112.0278	0.705	9	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	O(CC[6]O)(CH3)	112.2450	0.000	1	112.3017	0.024	3	112.0278	0.705	9	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	112.3300	0.206	2	112.3017	0.024	3	112.0278	0.705	9	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CCHH)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	111.3350	0.779	2	111.3350	0.607	2	112.0278	0.705	9	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CC[6a]HH)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)(CCHH)	112.1790	0.000	1	112.1790	0.000	1	112.0278	0.705	9	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(CC[6a]HH)(COO){2|C<4>,2|H<1>}	O(CC[6]O)(CH3)	112.8490	0.957	2	112.8490	0.917	2	112.0278	0.705	9	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[5,6]-4:S[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[5,6]S[6]C)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[5,6]S[6]C)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	109.9583	0.164	3	109.9583	0.027	3	109.9583	0.027	3	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.9257	1.027	3	112.9257	1.055	3	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)(CH3)	113.4420	0.000	1	113.4420	0.000	1	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(CCCH)	112.0840	0.000	1	112.0840	0.000	1	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(CCHH)	113.0588	0.913	6	113.0588	0.833	6	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.2422	0.588	12	112.6103	0.708	28	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)(CH3)	113.4900	0.000	1	112.6103	0.708	28	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)(CH3)	112.8461	0.929	15	112.6103	0.708	28	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)(CH3)	111.7570	0.000	1	111.7570	0.000	1	112.6876	0.727	40	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:S-4:C-3:	C-3:C-4:	C(C[6]C[6,6]C[6]S)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6,6]C[6]S)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)(CH3)	112.8680	0.000	1	112.8680	0.000	1	112.8680	0.000	1	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)(CCCH)	110.3080	0.000	1	110.3080	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO){1|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	112.6660	0.000	1	112.6660	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO){1|O<1>,1|S<2>,3|C<3>}	O(CC[6]O)(CCHH)	112.1190	0.000	1	112.1190	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCCH)	113.8780	0.000	1	113.8780	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	112.4705	0.476	2	112.4705	0.226	2	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CH3)	112.0998	0.829	6	111.9331	0.768	7	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){2|C<4>,3|H<1>}	O(CC[6]O)(CH3)	110.9330	0.000	1	111.9331	0.768	7	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)2(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)2(CCHH)(COO){2|C<4>,3|C<3>}	O(CC[6]O)(CH3)	112.0110	0.000	1	112.0110	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	O(CC[6]O)(CH3)	112.5630	0.856	2	112.5630	0.732	2	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO){1|Br<1>,1|C<3>,1|O<1>}	O(CC[6]O)(CH3)	112.6150	0.000	1	112.6150	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	112.2400	0.000	1	112.2400	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO){1|C<3>,2|C<4>}	O(CC[6]O)(CH3)	111.5250	0.000	1	111.5250	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)(CCHH)	113.0275	0.436	2	113.0275	0.190	2	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO)	O(CC[6]O)(CCCH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[6]O)(CCCH)	116.7060	7.100	4	116.7060	50.409	4	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[6]O)(CCHH)	111.7520	0.037	2	111.7520	0.001	2	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO){1|Br<1>,1|C<3>,1|C<4>}	O(CC[6]O)(CH3)	111.8200	0.000	1	111.8200	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO){1|C<3>,3|H<1>}	O(CC[6]O)(CH3)	111.3200	0.000	1	111.3200	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CFFH)(COO)	O(CC[6]O)(CH3)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CFFH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)(CH3)	110.8880	0.000	1	110.8880	0.000	1	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:4:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:C-4:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CH3)(COO)	O(CC[6]O)(CCHH)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)(CCHH)	111.5050	0.033	2	111.5050	0.001	2	112.6369	7.925	32	112.4492	3.579	88	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-4:C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[5a]HH)(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[5a]HH)(CC[6]O)	112.9670	0.000	1	112.9670	0.000	1	112.9670	0.000	1	111.4035	0.909	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C[6]-4:C-3:	C(C[6]C[6,6]C[6]C)(OC[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(C[6]C[6]O[6]H)(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(C[6]C[6]O[6]H)(CC[6]O)	111.9950	0.000	1	111.9950	0.000	1	111.9950	0.000	1	111.4035	0.909	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-4:C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CH3)(COO)	O(CC[6a]HH)(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6a]HH)(CC[6]O)	110.6930	0.345	3	110.6930	0.119	3	110.6930	0.119	3	111.4035	0.909	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	4:3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C[6]-4:C-3:	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]O[6]HH)2(CH3)(COO)	O(C[6]C[6]2H)(CC[6]O)	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	O(C[6]C[6]2H)(CC[6]O)	111.3800	0.000	1	111.3800	0.000	1	111.3800	0.000	1	111.4035	0.909	6	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	2:2:3:1:	3:3:	C[6]-4:C-3:O-2:	O[6]-2:N[6]-2:C-3:H-1:	C-3:C-3:	C(C[6]N[6]O[6]H)(CC[6a]H)(OC)	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H)	O(CC[6a]O)(CC[6]C)	C(C[6]N[6]O[6]H)(CC[6a]H)(OC)	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H){3|C<3>}	O(CC[6a]O)(CC[6]C)	114.4340	0.000	1	114.4340	0.000	1	114.4340	0.000	1	114.4340	0.000	1	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	3:3:4:3:	3:3:	C[6]-4:C-3:O-2:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-3:	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO)	O(CC[6]C)(CCO)	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO){1|C<4>,1|N<3>,1|S<4>,3|C<3>,3|H<1>}	O(CC[6]C)(CCO)	109.9220	0.337	2	109.9220	0.113	2	110.0903	0.142	3	110.0903	0.142	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	3:3:4:3:	3:3:	C[6]-4:C-3:O-2:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:C-3:	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	C[6](C[5a,6]C[5a,6]O[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO)	O(CC[6]C)(CCO)	C(C[6]C[5a,6]C[6a]C[6])(CHH)(OC)	C[6](C[5a,6]C[5a,6]O[5a])(C[6a]C[6a]2)(C[6]N[6]HH)(CCO){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	O(CC[6]C)(CCO)	110.4270	0.000	1	110.4270	0.000	1	110.0903	0.142	3	110.0903	0.142	3	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	4:4:3:1:	3:1:	C[6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H)	O(CC[5]C[6])(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]C[6])(H)	112.9960	0.000	1	112.9960	0.000	1	112.5960	0.320	2	114.0843	2.805	7	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	4:4:3:1:	3:1:	C[6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	O(CC[5]C[6])(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]C[6])(H)	112.1960	0.000	1	112.1960	0.000	1	112.5960	0.320	2	114.0843	2.805	7	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	4:4:3:1:	3:1:	C[6]-4:C[5]-3:O-2:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	O(CC[5]C[6])(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C[6])(H)	114.8760	0.000	1	115.7600	0.777	3	115.7600	0.777	3	114.0843	2.805	7	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	4:4:3:1:	3:1:	C[6]-4:C[5]-3:O-2:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	O(CC[5]C[6])(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[5]C[6])(H)	116.2020	0.618	2	115.7600	0.777	3	115.7600	0.777	3	114.0843	2.805	7	111.9053	3.408	1697	111.9173	3.350	2035
930	466	893	0:SP2_SP2_SP3	C	C[6]	O	4:3:2:	4:4:3:1:	3:1:	C[6]-4:C[6]-3:O-2:	C[6]-4:C[6]-4:C-3:H-1:	C-3:H-1:	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H)	O(CC[6]2)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H){3|C<3>,3|H<1>}	O(CC[6]2)(H)	113.0590	0.023	2	113.0590	0.001	2	113.0590	0.001	2	114.0843	2.805	7	111.9053	3.408	1697	111.9173	3.350	2035