930	643	871	0:SP2_SP2_SP3	C	C[6a]	O	3:3:1:	3:3:3:	3:4:1:	C[6a]-3:O-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C-3:Ga-4:H-1:	C(C[6a]C[6a]2)(OGaH)(H)	C[6a](C[6a]C[6a]H)2(CHO)	O(CC[6a]H)(GaClNO)(H)	C(C[6a]C[6a]2)(OGaH)(H)	C[6a](C[6a]C[6a]H)2(CHO){1|C<3>,2|H<1>}	O(CC[6a]H)(GaClNO)(H)	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1
930	643	874	0:SP2_SP2_SP3	C	C[6a]	B[6]	3:4:1:	3:3:3:	2:2:3:1:	C[6a]-3:B[6]-4:O-1:	C[6a]-3:C[6a]-3:C-3:	O[6]-2:O[6]-2:C-3:F-1:	C(C[6a]C[6a]2)(B[6]O[6]2F)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O)	B[6](O[6]C[6,6a])(O[6]N[6,6])(CC[6a]O)(F)	C(C[6a]C[6a]2)(B[6]O[6]2F)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O){1|C<3>,2|H<1>}	B[6](O[6]C[6,6a])(O[6]N[6,6])(CC[6a]O)(F){3|C<3>}	125.2350	0.000	1	125.2350	0.000	1	125.2350	0.000	1	125.2350	0.000	1	120.0119	8.762	15	120.0119	8.762	15
930	643	874	0:SP2_SP2_SP3	C	C[6a]	B[6]	4:3:1:	3:3:3:	3:2:3:1:	B[6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	N[6,6]-3:O[6]-2:C-3:F-1:	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O)	B[6](N[6,6]C[6,6,6a]C[6])(O[6]C[6,6a])(CC[6a]O)(F)	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O){1|C<3>,2|H<1>}	B[6](N[6,6]C[6,6,6a]C[6])(O[6]C[6,6a])(CC[6a]O)(F){1|H<1>,4|C<3>}	120.5220	0.000	1	120.5220	0.000	1	120.8167	2.328	7	121.3920	4.643	8	120.0119	8.762	15	120.0119	8.762	15
930	643	874	0:SP2_SP2_SP3	C	C[6a]	B[6]	4:3:1:	3:3:3:	3:2:3:1:	B[6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	N[6,6]-3:O[6]-2:C-3:F-1:	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O)	B[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(CC[6a]O)(F)	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O){1|C<3>,2|H<1>}	B[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(CC[6a]O)(F){1|C<4>,4|C<3>}	123.7100	0.000	1	121.2302	2.471	5	120.8167	2.328	7	121.3920	4.643	8	120.0119	8.762	15	120.0119	8.762	15
930	643	874	0:SP2_SP2_SP3	C	C[6a]	B[6]	4:3:1:	3:3:3:	3:2:3:1:	B[6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	N[6,6]-3:O[6]-2:C-3:F-1:	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O)	B[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(CC[6a]O)(F)	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O){1|C<3>,2|H<1>}	B[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(CC[6a]O)(F){1|H<1>,4|C<3>}	120.6103	0.856	4	121.2302	2.471	5	120.8167	2.328	7	121.3920	4.643	8	120.0119	8.762	15	120.0119	8.762	15
930	643	874	0:SP2_SP2_SP3	C	C[6a]	B[6]	4:3:1:	3:3:3:	3:2:3:1:	B[6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	N[6,6]-3:O[6]-2:C-3:F-1:	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O)	B[6](N[6,6]C[6,6]C[6])(O[6]N[6])(CC[6a]O)(F)	C(B[6]N[6,6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O){1|C<3>,2|H<1>}	B[6](N[6,6]C[6,6]C[6])(O[6]N[6])(CC[6a]O)(F){1|C<4>,1|H<1>,3|C<3>}	119.0440	0.000	1	119.0440	0.000	1	120.8167	2.328	7	121.3920	4.643	8	120.0119	8.762	15	120.0119	8.762	15
930	643	874	0:SP2_SP2_SP3	C	C[6a]	B[6]	4:3:1:	3:3:3:	3:2:3:1:	B[6]-4:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	N[6]-3:O[6]-2:C-3:F-1:	C(B[6]N[6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O)	B[6](N[6]C[6a]C[6])(O[6]C[6,6a])(CC[6a]O)(F)	C(B[6]N[6]O[6]F)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(CB[6]O){1|C<3>,2|H<1>}	B[6](N[6]C[6a]C[6])(O[6]C[6,6a])(CC[6a]O)(F){1|H<1>,4|C<3>}	125.4190	0.000	1	125.4190	0.000	1	125.4190	0.000	1	121.3920	4.643	8	120.0119	8.762	15	120.0119	8.762	15
930	643	874	0:SP2_SP2_SP3	C	C[6a]	B[6]	4:3:3:	3:3:3:	2:4:3:3:	B[6]-4:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	O[6]-2:N[6]-4:C-3:C-3:	C(B[6]N[6]O[6]C)(C[6a]C[6a]2)(CC[6a]Te)	C[6a](C[6a]C[6a]F)2(CB[6]C)	B[6](O[6]C[6,6a])(N[6]C[6]HH)(CC[6a]C)2	C(B[6]N[6]O[6]C)(C[6a]C[6a]2)(CC[6a]Te)	C[6a](C[6a]C[6a]F)2(CB[6]C){1|C<3>,2|F<1>}	B[6](O[6]C[6,6a])(N[6]C[6]HH)(CC[6a]C)2{2|C<3>,2|H<1>}	117.3012	0.845	6	117.3012	0.713	6	117.3012	0.713	6	117.3012	0.713	6	120.0119	8.762	15	120.0119	8.762	15
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:3:4:2:	C[5]-3:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:C-4:O-2:	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	C[6a](C[6a]C[6a]H)2(CC[5]Si)	Si(C[6a]C[6a]2)(CC[6a]C[5])(CC3)(OH)	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	C[6a](C[6a]C[6a]H)2(CC[5]Si){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)(CC[6a]C[5])(CC3)(OH)	117.0270	0.000	1	117.0270	0.000	1	117.0270	0.000	1	117.0270	0.000	1	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[6a]-3:C-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]B[5])(SiC[6a]CC)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[6a]C[6a]2)(CC[6a]C)(CH3)2	C(C[6a]C[6a]2)(CC[6a]B[5])(SiC[6a]CC)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)(CC[6a]C)(CH3)2	114.0200	0.637	3	114.0200	0.406	3	114.0200	0.406	3	114.0200	0.406	3	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:Cl-1:Cl-1:	C(C[6a]C[6a]2)(CC[6a]C)(SiCl2C)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CSiCH)(Cl)2	C(C[6a]C[6a]2)(CC[6a]C)(SiCl2C)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CSiCH)(Cl)2	118.5820	0.000	1	118.5820	0.000	1	118.5820	0.000	1	118.5820	0.000	1	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:2:	C[6a]-3:C[5]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:O-2:	C(C[6a]C[6a]2)(C[5]C[5]2)(SiCCO)	C[6a](C[6a]C[6a]H)2(CC[5]Si)	Si(CC[6a]C[5])(CH3)2(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SiCCO)	C[6a](C[6a]C[6a]H)2(CC[5]Si){1|C<3>,2|H<1>}	Si(CC[6a]C[5])(CH3)2(OH)	106.8560	0.000	1	106.8560	0.000	1	106.8560	0.000	1	106.8560	0.000	1	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5]-3:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[5]Si)	Si(CC[6a]C[5])(CH3)3	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[5]Si){1|C<3>,2|H<1>}	Si(CC[6a]C[5])(CH3)3	111.2670	0.544	5	111.2670	0.295	5	112.0374	2.977	9	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5]-3:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]Si)	Si(CC[6a]C[5])(CH3)3	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]Si){1|C<3>,2|H<1>}	Si(CC[6a]C[5])(CH3)3	112.5843	2.634	3	112.5843	6.939	3	112.0374	2.977	9	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5]-3:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[5]Si)	Si(CC[6a]C[5])(CH3)3	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[5]Si){1|C<3>,2|H<1>}	Si(CC[6a]C[5])(CH3)3	114.2490	0.000	1	114.2490	0.000	1	112.0374	2.977	9	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[6]-3:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6]B[6]C[6])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[6]Si)	Si(CC[6a]C[6])(CH3)3	C(C[6]B[6]C[6])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[6]Si){1|C<3>,2|H<1>}	Si(CC[6a]C[6])(CH3)3	110.2660	0.000	1	110.2660	0.000	1	110.2660	0.000	1	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[6a]-3:C-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(CC[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	112.4380	0.298	2	112.4380	0.089	2	112.7973	3.245	4	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[6a]-3:C-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]Si)(SiC3)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(CC[6a]Si)(SiC3)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	111.0200	0.000	1	111.0200	0.000	1	112.7973	3.245	4	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[6a]-3:C-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(CN[5]H)(SiC3)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CCHH)3	C(C[6a]C[6a]2)(CN[5]H)(SiC3)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CCHH)3	115.2930	0.000	1	115.2930	0.000	1	112.7973	3.245	4	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[6a]-3:C[5]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[5]Si)	Si(CC[6a]C[5])(CH3)3	C(C[6a]C[6a]2)(C[5]C[5]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[5]Si){1|C<3>,2|H<1>}	Si(CC[6a]C[5])(CH3)3	118.2060	0.000	1	118.2060	0.000	1	118.2060	0.000	1	112.5332	5.240	15	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:2:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-2:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[5a,6a]C[6a])(SiC3)(CO)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[4,6a]O)(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[5a,6a]C[6a])(SiC3)(CO)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[4,6a]O)(CSiC){1|C<4>,1|N<3>,3|C<3>}	Si(CC[6a]C)(CH3)3	124.1620	0.000	1	124.1620	0.000	1	124.1620	0.000	1	121.5426	12.471	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:2:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(CC)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CCCH)3	C(C[6a]C[6a]2)(SiC3)(CC)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CCCH)3	123.5525	0.110	2	123.5525	0.012	2	121.9630	11.197	5	121.5426	12.471	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:2:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(CFe)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(SiC3)(CFe)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	118.4420	0.071	2	118.4420	0.005	2	121.9630	11.197	5	121.5426	12.471	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:2:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(COs)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(SiC3)(COs)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	125.8260	0.000	1	125.8260	0.000	1	121.9630	11.197	5	121.5426	12.471	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:2:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:N-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(NSi)	C[6a](C[6a]C[6a]H)2(CSiN)	Si(CC[6a]N)(CH3)3	C(C[6a]C[6a]2)(SiC3)(NSi)	C[6a](C[6a]C[6a]H)2(CSiN){1|C<3>,2|H<1>}	Si(CC[6a]N)(CH3)3	116.8210	0.000	1	116.8210	0.000	1	116.8210	0.000	1	121.5426	12.471	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:2:3:	3:4:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(SiC3)(CSiH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]N[6a])(SiC3)(CSiH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	117.0105	3.579	2	117.0105	12.807	2	117.0105	12.807	2	117.0105	12.807	2	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:2:1:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:N-2:Cl-1:	C(C[6a]C[6a]2)(SiC[5]ClN)(CC[6a]Si)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[5]N[5]2)(CC[6a]C)(NC[6a])(Cl)	C(C[6a]C[6a]2)(SiC[5]ClN)(CC[6a]Si)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[5]N[5]2)(CC[6a]C)(NC[6a])(Cl)	114.3560	0.000	1	114.3560	0.000	1	114.8965	0.584	2	114.8965	0.584	2	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:2:1:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:N-2:Cl-1:	C(C[6a]C[6a]2)(SiC[5]ClN)(CSiC)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[5]N[5]2)(CC[6a]C)(NC[6a])(Cl)	C(C[6a]C[6a]2)(SiC[5]ClN)(CSiC)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[5]N[5]2)(CC[6a]C)(NC[6a])(Cl)	115.4370	0.000	1	115.4370	0.000	1	114.8965	0.584	2	114.8965	0.584	2	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:3:3:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(SiC[6a]3)(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[6a]C[6a]2)3(CC[6a]C)	C(C[6a]C[6a]2)(SiC[6a]3)(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)3(CC[6a]C)	119.1720	0.000	1	119.1720	0.000	1	117.2585	1.744	4	117.2585	1.744	4	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:3:3:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(SiC[6a]3)(CSiH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CSiC)	Si(C[6a]C[6a]2)3(CC[6a]C)	C(C[6a]C[6a]2)(SiC[6a]3)(CSiH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CSiC){1|H<1>,2|C<3>}	Si(C[6a]C[6a]2)3(CC[6a]C)	116.1640	0.000	1	116.1640	0.000	1	117.2585	1.744	4	117.2585	1.744	4	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:3:3:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(SiC[6a]3)(CSiH)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[6a]C[6a]2)3(CC[6a]C)	C(C[6a]C[6a]2)(SiC[6a]3)(CSiH)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)3(CC[6a]C)	116.7130	0.000	1	116.8490	0.037	2	117.2585	1.744	4	117.2585	1.744	4	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:3:3:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(SiC[6a]3)(CSiH)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[6a]C[6a]2)3(CC[6a]C)	C(C[6a]C[6a]2)(SiC[6a]3)(CSiH)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|O<2>}	Si(C[6a]C[6a]2)3(CC[6a]C)	116.9850	0.000	1	116.8490	0.037	2	117.2585	1.744	4	117.2585	1.744	4	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:4:3:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:Si-4:C-3:	C(C[6a]C[6a]2)(SiC[6a]2Si)(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[6a]C[6a]2)2(SiC[6a]2C)(CC[6a]C)	C(C[6a]C[6a]2)(SiC[6a]2Si)(CC[6a]H)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)2(SiC[6a]2C)(CC[6a]C)	118.6828	1.166	6	118.6828	1.360	6	118.6828	1.360	6	118.6828	1.360	6	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:C-4:C-4:	C(C[6a]C[6a]2)(SiC[6a]CC)(CC[6a]2)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[6a]C[6a]2)(CC[6a]C)(CH3)2	C(C[6a]C[6a]2)(SiC[6a]CC)(CC[6a]2)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)(CC[6a]C)(CH3)2	115.9850	0.000	1	115.9850	0.000	1	118.0540	8.562	2	118.0540	8.562	2	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:3:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:C-4:C-4:	C(C[6a]C[6a]2)(SiC[6a]CC)(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CSiC)	Si(C[6a]C[6a]2)(CC[6a]C)(CH3)2	C(C[6a]C[6a]2)(SiC[6a]CC)(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CSiC){1|C<3>,1|C<4>,1|H<1>}	Si(C[6a]C[6a]2)(CC[6a]C)(CH3)2	120.1230	0.000	1	120.1230	0.000	1	118.0540	8.562	2	118.0540	8.562	2	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:1:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:H-1:	C(C[6a]C[6a]2)(SiCCH)(CHN)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CCHH)2(H)	C(C[6a]C[6a]2)(SiCCH)(CHN)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CCHH)2(H)	118.8040	0.000	1	118.8040	0.000	1	118.8040	0.000	1	118.8040	0.000	1	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:3:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-3:	C(C[6a]C[6a]2)(SiC3)(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CSiC)	Si(CC[6a]C)(CH3)2(CHH)	C(C[6a]C[6a]2)(SiC3)(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CSiC){1|C<3>,1|C<4>,1|H<1>}	Si(CC[6a]C)(CH3)2(CHH)	120.7300	0.000	1	120.7300	0.000	1	120.7300	0.000	1	120.7300	0.000	1	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(SiC3)(CFeC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a,6a]C[6a])(SiC3)(CFeC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CSiC){2|H<1>,3|C<3>}	Si(CC[6a]C)(CH3)3	118.9720	0.752	2	118.9720	0.566	2	118.9720	0.566	2	119.7403	30.752	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(CBC)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(SiC3)(CBC)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	108.9710	0.000	1	108.9710	0.000	1	120.0476	45.574	5	119.7403	30.752	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(CBH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(SiC3)(CBH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CSiC){1|N<3>,2|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	119.5890	0.000	1	119.5890	0.000	1	120.0476	45.574	5	119.7403	30.752	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(CCH)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CSiC)	Si(CC[6a]C)(CCCH)3	C(C[6a]C[6a]2)(SiC3)(CCH)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CSiC){1|H<1>,2|C<3>}	Si(CC[6a]C)(CCCH)3	125.0590	0.000	1	125.0590	0.000	1	120.0476	45.574	5	119.7403	30.752	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CSiC)	Si(CC[6a]C)(CCHH)3	C(C[6a]C[6a]2)(SiC3)(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CSiC){1|C<3>,1|C<4>,1|H<1>}	Si(CC[6a]C)(CCHH)3	120.7600	0.000	1	120.7600	0.000	1	120.0476	45.574	5	119.7403	30.752	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:3:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)(CZrC)	C[6a](C[6a]C[6a]Zr)(C[6a]C[6a]H)(CSiC)	Si(CC[6a]C)(CH3)3	C(C[6a]C[6a]2)(SiC3)(CZrC)	C[6a](C[6a]C[6a]Zr)(C[6a]C[6a]H)(CSiC){1|C<3>,2|H<1>}	Si(CC[6a]C)(CH3)3	125.8590	0.000	1	125.8590	0.000	1	120.0476	45.574	5	119.7403	30.752	7	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	3:4:4:	3:3:3:	3:4:4:4:	C[6a]-3:Si-4:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(SiC3)2	C[6a](C[6a]C[6a]H)2(CSi2)	Si(CC[6a]Si)(CH3)3	C(C[6a]C[6a]2)(SiC3)2	C[6a](C[6a]C[6a]H)2(CSi2){1|C<3>,2|H<1>}	Si(CC[6a]Si)(CH3)3	118.0260	1.822	2	118.0260	3.318	2	118.0260	3.318	2	118.0260	3.318	2	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	4:3:3:	3:3:3:	5:3:4:4:	Si-4:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C[3x3,4,3x5,14x6]-5:C-3:C-4:C-4:	C(SiC[3x3,4,3x5,14x6]CC)(C[6a]C[6a]2)(CSiH)	C[6a](C[6a]C[6a]H)2(CSiC)	Si(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]C)(CCHH)2	C(SiC[3x3,4,3x5,14x6]CC)(C[6a]C[6a]2)(CSiH)	C[6a](C[6a]C[6a]H)2(CSiC){1|C<3>,2|H<1>}	Si(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]C)(CCHH)2	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	116.7264	18.356	58	116.7264	18.356	58
930	643	880	0:SP2_SP2_SP3	C	C[6a]	Si	4:3:4:	3:3:3:	3:4:4:4:	C[6]-4:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6]C[6]2Fe)(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[6]Si)	Si(CC[6a]C[6])(CH3)3	C(C[6]C[6]2Fe)(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(CC[6]Si){1|C<3>,2|H<1>}	Si(CC[6a]C[6])(CH3)3	118.0665	0.559	2	118.0665	0.313	2	118.0665	0.313	2	118.0665	0.313	2	116.7264	18.356	58	116.7264	18.356	58
930	643	887	0:SP2_SP2_SP3	C	C[6a]	S	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C-3:S-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	C[6a](C[6a]C[6a]H)2(CCS)	S(CC[6a]C)(CH3)(O)	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	C[6a](C[6a]C[6a]H)2(CCS){1|C<3>,2|H<1>}	S(CC[6a]C)(CH3)(O)	117.4040	0.000	1	117.4040	0.000	1	117.4040	0.000	1	117.4040	0.000	1	116.6487	0.677	9	116.6487	0.677	9
930	643	887	0:SP2_SP2_SP3	C	C[6a]	S	3:3:3:	3:3:3:	3:4:4:	C[6a]-3:C-3:S-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:	C(C[6a]C[6a]2)(CBH)(SCC)	C[6a](C[6a]C[6a]H)2(CCS)	S(CC[6a]C)(CH3)2	C(C[6a]C[6a]2)(CBH)(SCC)	C[6a](C[6a]C[6a]H)2(CCS){1|C<3>,2|H<1>}	S(CC[6a]C)(CH3)2	116.3530	0.006	2	116.3530	0.000	2	116.8633	0.781	3	116.8633	0.781	3	116.6487	0.677	9	116.6487	0.677	9
930	643	887	0:SP2_SP2_SP3	C	C[6a]	S	3:3:3:	3:3:3:	3:4:4:	C[6a]-3:C-3:S-3:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]H)(SCC)	C[6a](C[6a]C[6a]H)2(CCS)	S(CC[6a]C)(CH3)2	C(C[6a]C[6a]2)(CC[6a]H)(SCC)	C[6a](C[6a]C[6a]H)2(CCS){1|C<3>,2|H<1>}	S(CC[6a]C)(CH3)2	117.8840	0.000	1	117.8840	0.000	1	116.8633	0.781	3	116.8633	0.781	3	116.6487	0.677	9	116.6487	0.677	9
930	643	887	0:SP2_SP2_SP3	C	C[6a]	S	3:3:3:	3:3:3:	4:3:1:	C[6a]-3:C-3:S-3:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CHH)(SCO)	C[6a](C[6a]C[6a]H)2(CCS)	S(CC[6]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CHH)(SCO)	C[6a](C[6a]C[6a]H)2(CCS){1|C<3>,2|H<1>}	S(CC[6]HH)(CC[6a]C)(O)	116.4975	0.486	2	116.4975	0.236	2	116.5250	0.755	4	116.5250	0.755	4	116.6487	0.677	9	116.6487	0.677	9
930	643	887	0:SP2_SP2_SP3	C	C[6a]	S	3:3:3:	3:3:3:	4:3:1:	C[6a]-3:C-3:S-3:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CHH)(SCO)	C[6a](C[6a]C[6a]H)2(CCS)	S(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CHH)(SCO)	C[6a](C[6a]C[6a]H)2(CCS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[6a]C)(O)	116.5525	1.423	2	116.5525	2.026	2	116.5250	0.755	4	116.5250	0.755	4	116.6487	0.677	9	116.6487	0.677	9
930	643	887	0:SP2_SP2_SP3	C	C[6a]	S	3:3:3:	3:3:3:	4:4:3:	C[6a]-3:C-3:S-3:	C[6a]-3:C[6a]-3:C-3:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CBH)(SCC)	C[6a](C[6a]C[6a]H)2(CCS)	S(CC[6a]HH)2(CC[6a]C)	C(C[6a]C[6a]2)(CBH)(SCC)	C[6a](C[6a]C[6a]H)2(CCS){1|C<3>,2|H<1>}	S(CC[6a]HH)2(CC[6a]C)	115.7440	0.000	1	115.7440	0.000	1	115.7440	0.000	1	115.7440	0.000	1	116.6487	0.677	9	116.6487	0.677	9
930	643	892	0:SP2_SP2_SP3	C	C[6a]	N	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-3:N-4:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]2)(NCHH)	C[6a](C[6a]C[6a]H)2(CCN)	N(CC[6a]C)(CC3)(H)2	C(C[6a]C[6a]2)(CC[6a]2)(NCHH)	C[6a](C[6a]C[6a]H)2(CCN){1|C<3>,2|H<1>}	N(CC[6a]C)(CC3)(H)2	116.5320	0.000	1	116.5320	0.000	1	116.5320	0.000	1	116.5320	0.000	1	116.3933	24.086	6	116.3933	24.086	6
930	643	892	0:SP2_SP2_SP3	C	C[6a]	N	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:N-4:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:H-1:H-1:	C(C[6a]C[6a]2)(NC[6a]HH)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CNO)	N(C[6a]C[6a]2)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(NC[6a]HH)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6a]O)(H)2	117.4340	0.000	1	117.4340	0.000	1	117.4340	0.000	1	117.4340	0.000	1	116.3933	24.086	6	116.3933	24.086	6
930	643	892	0:SP2_SP2_SP3	C	C[6a]	N	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:N-4:H-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:H-1:H-1:	C(C[6a]C[6a]2)(NCHH)(H)	C[6a](C[6a]C[6a]F)2(CHN)	N(CC[6a]H)(CCHH)(H)2	C(C[6a]C[6a]2)(NCHH)(H)	C[6a](C[6a]C[6a]F)2(CHN){1|C<3>,2|F<1>}	N(CC[6a]H)(CCHH)(H)2	110.2570	0.000	1	110.2570	0.000	1	116.8250	86.277	2	116.8250	86.277	2	116.3933	24.086	6	116.3933	24.086	6
930	643	892	0:SP2_SP2_SP3	C	C[6a]	N	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:N-4:H-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:H-1:H-1:	C(C[6a]C[6a]2)(NCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN)	N(CC[6a]H)(CCHH)(H)2	C(C[6a]C[6a]2)(NCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|Cl<1>,1|C<3>,1|C<4>}	N(CC[6a]H)(CCHH)(H)2	123.3930	0.000	1	123.3930	0.000	1	116.8250	86.277	2	116.8250	86.277	2	116.3933	24.086	6	116.3933	24.086	6
930	643	892	0:SP2_SP2_SP3	C	C[6a]	N	3:4:1:	3:3:3:	4:3:1:1:	C[6a]-3:N-4:H-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(NCHH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHN)	N(CC[6a]CH)(CC[6a]H)(H)2	C(C[6a]C[6a]2)(NCHH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHN){1|C<4>,1|H<1>,3|C<3>}	N(CC[6a]CH)(CC[6a]H)(H)2	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	116.3933	24.086	6	116.3933	24.086	6
930	643	892	0:SP2_SP2_SP3	C	C[6a]	N	3:4:2:	3:3:3:	3:4:4:4:	C[6a]-3:N-4:C-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(NC3)(CC)	C[6a](C[6a]C[6a]H)2(CCN)	N(CC[6a]C)(CCHH)3	C(C[6a]C[6a]2)(NC3)(CC)	C[6a](C[6a]C[6a]H)2(CCN){1|C<3>,2|H<1>}	N(CC[6a]C)(CCHH)3	119.2830	0.000	1	119.2830	0.000	1	119.2830	0.000	1	119.2830	0.000	1	116.3933	24.086	6	116.3933	24.086	6
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	2:3:2:	3:3:3:	5:3:	O-2:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	B[3,3,5,4x6]-5:C-3:	C(OB[3,3,5,4x6])(C[6a]C[6a]2)(ORu)	C[6a](C[6a]C[6a]H)2(COO)	O(B[3,3,5,4x6]B[3x3,5,5,7x6]2B[5x3,5,5,4x6]Ru)(CC[6a]O)	C(OB[3,3,5,4x6])(C[6a]C[6a]2)(ORu)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(B[3,3,5,4x6]B[3x3,5,5,7x6]2B[5x3,5,5,4x6]Ru)(CC[6a]O)	116.9545	0.513	2	116.9545	0.263	2	116.9545	0.263	2	116.9545	0.263	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	2:3:3:	3:3:3:	5:3:	O-2:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:C-3:	C[3,3,5,5,6,6]-5:C-3:	C(OC[3,3,5,5,6,6])(C[6a]C[6a]2)(NFeH)	C[6a](C[6a]C[6a]H)2(CNO)	O(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Fe)(CC[6a]N)	C(OC[3,3,5,5,6,6])(C[6a]C[6a]2)(NFeH)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Fe)(CC[6a]N)	114.7500	0.314	4	114.7930	0.083	5	114.7930	0.083	5	114.7930	0.083	5	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	2:3:3:	3:3:3:	5:3:	O-2:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:C-3:	C[3,3,5,5,6,6]-5:C-3:	C(OC[3,3,5,5,6,6])(C[6a]C[6a]2)(NFeH)	C[6a](C[6a]C[6a]H)2(CNO)	O(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Fe)(CC[6a]N)	C(OC[3,3,5,5,6,6])(C[6a]C[6a]2)(NFeH)	C[6a](C[6a]C[6a]H)2(CNO){1|N<2>,2|H<1>}	O(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Fe)(CC[6a]N)	114.9650	0.000	1	114.7930	0.083	5	114.7930	0.083	5	114.7930	0.083	5	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:2:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.8330	0.000	1	112.8330	0.000	1	112.2933	0.351	3	112.2933	0.351	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:2:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a])2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a])2(COO){1|N<2>,2|C<3>}	O(CC[6a]O)(CCHH)	112.3870	0.000	1	112.3870	0.000	1	112.2933	0.351	3	112.2933	0.351	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:2:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a])2(COO)	O(CC[6a]O)(CH3)	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a])2(COO){1|N<2>,2|N<3>}	O(CC[6a]O)(CH3)	111.6600	0.000	1	111.6600	0.000	1	112.2933	0.351	3	112.2933	0.351	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.0420	0.000	1	114.3932	10.526	4	114.8490	5.181	12	114.8490	5.181	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	115.3605	5.204	2	114.3932	10.526	4	114.8490	5.181	12	114.8490	5.181	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(H)	112.8100	0.000	1	114.3932	10.526	4	114.8490	5.181	12	114.8490	5.181	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|Cl<1>,2|C<3>}	O(CC[6a]O)(H)	113.7975	0.616	2	113.4142	0.366	4	114.8490	5.181	12	114.8490	5.181	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	113.0310	0.361	2	113.4142	0.366	4	114.8490	5.181	12	114.8490	5.181	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(H)	117.1820	0.363	2	117.1820	0.132	2	114.8490	5.181	12	114.8490	5.181	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	116.2970	0.209	2	116.2970	0.044	2	114.8490	5.181	12	114.8490	5.181	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:3:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	111.2333	0.758	6	111.2333	0.574	6	111.2333	0.574	6	111.2333	0.574	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CH3)	112.5640	0.000	1	112.5640	0.000	1	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]O)(CCHH)	112.1960	0.000	1	112.1960	0.000	1	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[6a]O)(CH3)	113.6840	0.513	2	113.3355	0.252	4	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	112.9300	0.000	1	113.3355	0.252	4	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CH3)	113.0440	0.000	1	113.3355	0.252	4	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	111.1610	0.000	1	111.1610	0.000	1	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|C<2>,2|C<3>}	O(CC[6a]O)(CCHH)	111.7110	0.000	1	111.8191	1.185	7	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CCHH)	110.8090	0.000	1	111.8191	1.185	7	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CCHH)	110.8680	0.006	2	111.8191	1.185	7	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|Se<2>,2|C<3>}	O(CC[6a]O)(CCHH)	113.5220	0.000	1	111.8191	1.185	7	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	112.4780	0.709	2	111.8191	1.185	7	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CH3)	114.2115	0.008	2	112.5998	1.444	31	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|Cl<1>,2|C<3>}	O(CC[6a]O)(CH3)	110.6670	0.000	1	112.5998	1.444	31	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.7100	0.000	1	112.5998	1.444	31	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	111.4130	0.000	1	112.5998	1.444	31	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.5958	1.172	25	112.5998	1.444	31	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.4860	0.000	1	112.5998	1.444	31	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	113.0930	0.000	1	113.0930	0.000	1	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CH3)	111.6437	1.187	3	111.6437	1.410	3	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(COO){1|C<3>,1|N<2>}	O(CC[6a]O)(CH3)	110.9490	0.014	2	110.9490	0.000	2	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]N[5a,6a])(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]N[5a,6a])(C[6a]N[6a]N)(COO){1|C<3>,1|N<2>}	O(CC[6a]O)(CCHH)	111.9170	0.000	1	111.9170	0.000	1	112.3929	1.360	52	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-2:N[6a]-3:C-3:	C-3:C-4:	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]N[6a]2)(OC)(O)	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CCHH)	110.1860	0.000	1	110.1860	0.000	1	110.1860	0.000	1	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	O[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CCCH)	112.1050	0.000	1	112.1050	0.000	1	111.3320	0.392	6	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	O[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CCHH)	110.9822	0.400	4	110.9822	0.160	4	111.3320	0.392	6	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	O[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.9580	0.000	1	111.9580	0.000	1	111.3320	0.392	6	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	S[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]S[6a])(OC)(O)	C[6a](S[6a]B[5x3,5x5,20x6,6a])(C[6a]S[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]S[6a])(OC)(O)	C[6a](S[6a]B[5x3,5x5,20x6,6a])(C[6a]S[6a]H)(COO){5|B<6>}	O(CC[6a]O)(CH3)	112.7660	0.000	1	112.7660	0.000	1	112.3328	0.139	4	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	S[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]S[6a])(OC)(O)	C[6a](S[6a]C[5a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]S[6a])(OC)(O)	C[6a](S[6a]C[5a,6a])(C[6a]C[6a]H)(COO){1|N<2>,1|N<3>,1|O<1>}	O(CC[6a]O)(CH3)	112.3185	0.255	2	112.3185	0.065	2	112.3328	0.139	4	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	3:4:	C[6a]-3:O-2:O-1:	S[6a]-2:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]S[6a])(OC)(O)	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]S[6a])(OC)(O)	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.9280	0.000	1	111.9280	0.000	1	112.3328	0.139	4	112.2530	1.325	63	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	4:3:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]HH)(CC[6a]O)	110.7680	0.000	1	110.6125	0.048	2	110.6125	0.048	2	111.0370	0.565	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	4:3:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]HH)(CC[6a]O)	110.4570	0.000	1	110.6125	0.048	2	110.6125	0.048	2	111.0370	0.565	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	2:3:3:	4:3:	C[6a]-3:O-2:O-1:	N[6a]-2:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]N[6a])(OC[6])(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6])(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	111.8860	0.000	1	111.8860	0.000	1	111.8860	0.000	1	111.0370	0.565	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]N[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]N[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	112.2120	0.820	3	112.2120	0.672	3	112.2120	0.672	3	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	116.4880	3.155	2	116.4880	9.955	2	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	112.7585	0.077	2	112.7585	0.006	2	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	114.2002	2.156	13	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(H)	113.2615	0.047	2	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	112.9877	0.664	3	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|Cl<1>,2|C<3>}	O(CC[6a]O)(H)	113.5805	2.733	4	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	114.1833	1.654	59	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|N<2>,2|H<1>}	O(CC[6a]O)(H)	114.4890	0.000	1	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(H)	114.0330	0.000	1	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){3|C<3>}	O(CC[6a]O)(H)	113.5660	2.520	3	114.0750	3.036	86	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	114.5157	0.839	3	114.5157	0.703	3	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(COO){1|N<2>,3|C<3>}	O(CC[6a]O)(H)	112.8875	0.435	2	112.8875	0.189	2	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO){1|C<3>,1|C<4>}	O(CC[6a]O)(H)	112.4977	0.723	14	112.6709	2.975	43	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	112.7398	2.406	20	112.6709	2.975	43	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO){2|C<3>}	O(CC[6a]O)(H)	112.7874	0.970	9	112.6709	2.975	43	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C[6])(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]C[6])(N[6a]C[6a])(COO){1|N<3>,3|C<3>}	O(CC[6a]O)(H)	113.0830	0.000	1	113.0830	0.000	1	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	113.0314	0.756	7	113.0189	0.491	8	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){2|C<3>}	O(CC[6a]O)(H)	112.9310	0.000	1	113.0189	0.491	8	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	118.3330	0.161	2	118.3330	0.026	2	113.6712	3.535	149	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:O[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]O[6a])(OH)(O)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]O[6a])(OH)(O)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(H)	113.8732	1.638	6	113.8732	2.683	6	113.9950	2.641	11	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:O[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]O[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]O[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(H)	113.0293	1.317	3	113.0293	1.735	3	113.9950	2.641	11	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:O[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]O[6a])(OH)(O)	C[6a](C[6a]C[6a]O)(O[6a]C[6a])(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]O[6a])(OH)(O)	C[6a](C[6a]C[6a]O)(O[6a]C[6a])(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(H)	115.8090	0.238	2	115.8090	0.056	2	113.9950	2.641	11	113.6662	3.447	163	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(C[6a]C[6,6,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|N<2>,2|H<1>}	O(C[6a]C[6,6,6a]C[6a])(CC[6a]O)	112.4750	0.000	1	112.4750	0.000	1	111.9063	1.550	12	111.9063	1.550	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	112.3734	0.639	5	111.8050	1.719	7	111.9063	1.550	12	111.9063	1.550	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.3840	1.739	2	111.8050	1.719	7	111.9063	1.550	12	111.9063	1.550	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	113.0130	0.000	1	113.0130	0.000	1	111.9063	1.550	12	111.9063	1.550	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6a])(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	111.5843	1.549	3	111.5843	2.400	3	111.9063	1.550	12	111.9063	1.550	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(N[6a]C[6a])(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.7460	0.000	1	111.7460	0.000	1	111.6439	0.186	7	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(N[6a]N[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(N[6a]N[6a])(COO){4|C<3>}	O(CC[6a]O)(CH3)	111.5882	0.514	5	111.5882	0.265	5	111.6439	0.186	7	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a,6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a,6a])(COO){1|H<1>,2|C<3>,3|C<4>}	O(CC[6a]O)(CCHH)	111.8200	0.000	1	111.8200	0.000	1	111.6439	0.186	7	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6,6a]N[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6,6a]N[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(COO){1|Cl<1>,1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(CC[6a]O)(CCHH)	112.0490	0.000	1	112.0490	0.000	1	112.0490	0.000	1	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a,6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a,6a])(COO){3|C<3>}	O(CC[6a]O)(CCHH)	112.8740	0.000	1	112.8740	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	110.6330	0.000	1	111.3820	1.122	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.1310	0.000	1	111.3820	1.122	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.6610	1.527	3	112.6610	2.332	3	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a,6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a,6a])(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.9670	0.116	2	112.9670	0.013	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	111.8828	1.104	6	111.8828	1.218	6	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	113.7120	0.830	4	113.4534	0.850	5	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.4190	0.000	1	113.4534	0.850	5	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a])(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	111.1790	0.000	1	111.1790	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6,6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6,6a])(COO){5|C<3>}	O(CC[6a]O)(CH3)	111.1950	0.000	1	111.1950	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(COO){1|C<4>,4|C<3>}	O(CC[6a]O)(CH3)	111.4930	0.000	1	112.3325	1.410	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a])(COO){5|C<3>}	O(CC[6a]O)(CH3)	113.1720	0.000	1	112.3325	1.410	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a,6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a,6a])(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.3890	0.000	1	112.3890	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	111.0780	0.000	1	111.0780	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	112.6995	1.466	4	112.6995	2.150	4	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	112.9590	0.000	2	112.9590	0.000	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]C)(N[6a]N[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]C)(N[6a]N[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.1320	0.000	1	112.1320	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	111.6940	0.000	1	111.6940	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|Br<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.4680	0.788	2	112.1781	1.498	20	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	111.2900	0.000	1	112.1781	1.498	20	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	111.0790	0.000	1	112.1781	1.498	20	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.0790	1.477	10	112.1781	1.498	20	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){3|C<3>}	O(CC[6a]O)(CCHH)	112.5778	0.998	6	112.1781	1.498	20	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|Br<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.6535	0.325	4	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	112.9793	2.204	4	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CH3)	112.4420	0.000	1	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	112.3015	1.153	4	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	112.0100	0.000	1	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|N<3>,1|O<2>}	O(CC[6a]O)(CH3)	112.0510	0.000	1	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	112.3300	0.000	1	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.1930	0.000	1	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.9036	1.018	12	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|I<1>,2|C<3>}	O(CC[6a]O)(CH3)	113.2193	0.676	4	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.9070	1.674	5	112.4478	1.396	38	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[5a,6a])(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[5a,6a])(COO){1|N<3>,3|C<3>}	O(CC[6a]O)(CC3)	110.5300	0.000	1	110.5300	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a])(COO){4|C<3>}	O(CC[6a]O)(CCHH)	112.4940	0.000	1	112.4940	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	110.9350	0.000	1	110.9350	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(COO){1|C<4>,1|N<3>,1|O<1>}	O(CC[6a]O)(CCHH)	112.5630	1.915	2	112.5630	3.667	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(COO){1|C<4>,1|N<2>,1|O<2>}	O(CC[6a]O)(CH3)	114.6455	0.153	2	114.5645	0.274	4	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(COO){1|C<4>,1|N<3>,1|O<1>}	O(CC[6a]O)(CH3)	114.4835	0.879	2	114.5645	0.274	4	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.7703	0.985	3	111.7703	0.971	3	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(COO){2|C<3>}	O(CC[6a]O)(CH3)	110.4960	1.522	2	110.4960	2.316	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]N[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]N[6a])(COO){1|C<3>}	O(CC[6a]O)(CCHH)	109.2675	0.346	2	109.2675	0.120	2	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]N[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]C)(N[6a]N[6a])(COO){1|C<3>}	O(CC[6a]O)(CH3)	112.0890	0.000	1	112.0890	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCCH)	113.2720	0.000	1	113.2720	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	111.2980	0.000	1	111.2980	0.000	1	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	113.1765	0.094	2	112.3317	1.038	4	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|O<2>}	O(CC[6a]O)(CH3)	111.4870	0.502	2	112.3317	1.038	4	112.3150	1.652	114	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-3:Ga-4:	C(C[6a]C[6a]N[6a])(OGa)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]O)(GaO3)	C(C[6a]C[6a]N[6a])(OGa)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(GaO3)	114.7415	0.465	6	114.7415	0.216	6	114.7415	0.216	6	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:O[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a])(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CH3)	110.4320	0.000	1	110.4320	0.000	1	110.9183	0.639	3	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:O[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CCHH)	110.4820	0.000	1	110.4820	0.000	1	110.9183	0.639	3	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:O[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]O[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(CCHH)	111.8410	0.000	1	111.8410	0.000	1	110.9183	0.639	3	112.3563	1.802	131	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	4:3:	C[6a]-3:O-2:O-1:	C[5,6a]-3:N[6a]-2:C-3:	C-4:C-3:	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a,6a])(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[5,6a]N[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a,6a])(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	110.6500	0.000	1	110.6500	0.000	1	110.6500	0.000	1	112.9230	1.767	45	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-4:C-3:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6]HH)(CC[6a]O)	111.4903	1.995	3	111.4903	3.978	3	112.8475	1.710	39	112.9230	1.767	45	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-4:C-3:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.4880	1.096	8	112.9606	1.459	36	112.8475	1.710	39	112.9230	1.767	45	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-4:C-3:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(CC[6a]HH)(CC[6a]O)	113.2350	1.247	24	112.9606	1.459	36	112.8475	1.710	39	112.9230	1.767	45	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C-4:C-3:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){3|C<3>}	O(CC[6a]HH)(CC[6a]O)	112.2587	0.664	4	112.9606	1.459	36	112.8475	1.710	39	112.9230	1.767	45	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]N[6a])(OC[6])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>}	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	113.0170	0.000	1	113.0170	0.000	1	113.9664	0.482	5	112.9230	1.767	45	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]N[6a])(OC[6])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC[6])(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|H<1>,2|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	114.2037	0.517	4	114.2037	0.267	4	113.9664	0.482	5	112.9230	1.767	45	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:2:3:	5:3:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-2:C-3:	In[4]-5:C-3:	C(C[6a]C[6a]N[6a])(OIn[4])(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO)	O(In[4]O[4]2OO)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OIn[4])(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|H<1>}	O(In[4]O[4]2OO)(CC[6a]O)	116.2413	2.035	3	116.2413	4.140	3	116.2413	4.140	3	116.2413	4.140	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:H-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHO)	O(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]H)(H)	113.7440	0.000	1	113.7440	0.000	1	113.7440	0.000	1	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[4,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[4,6a]C[6a])(OH)(O)	C[6a](C[4,6a]N[4,6a]S[4])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[4,6a]C[6a])(OH)(O)	C[6a](C[4,6a]N[4,6a]S[4])(C[6a]C[6a,6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6,6a]S[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6,6a]S[5])(C[6a]C[6a]H)(COO){1|C<3>,1|O<2>,2|C<4>}	O(CC[6a]O)(H)	112.6790	0.000	1	112.6790	0.000	1	116.4146	7.159	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(H)	114.4127	0.072	3	114.4127	0.005	3	116.4146	7.159	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6a]O)(H)	119.4250	0.000	1	118.8215	2.700	4	116.4146	7.159	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]O)(H)	120.3330	0.000	1	118.8215	2.700	4	116.4146	7.159	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO){1|H<1>,1|O<1>,3|C<3>}	O(CC[6a]O)(H)	119.0320	0.000	1	118.8215	2.700	4	116.4146	7.159	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(COO){3|C<3>,3|H<1>}	O(CC[6a]O)(H)	116.4960	0.000	1	118.8215	2.700	4	116.4146	7.159	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5,6a]C[6a])(OH)(O)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	116.5280	0.000	1	116.5280	0.000	1	116.4146	7.159	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(H)	115.5720	0.659	2	115.5720	0.434	2	114.4856	1.318	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(COO){1|C<4>,1|O<2>,3|C<3>}	O(CC[6a]O)(H)	115.6580	0.000	1	115.6580	0.000	1	114.4856	1.318	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6a]O)(H)	114.8580	0.000	1	114.8580	0.000	1	114.4856	1.318	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)(COO){1|H<1>,1|O<2>,4|C<3>}	O(CC[6a]O)(H)	113.0750	0.139	2	113.0750	0.019	2	114.4856	1.318	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	O(CC[6a]O)(H)	113.0420	0.000	1	114.1867	0.985	3	114.4856	1.318	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[5a,6a]C[6a])(OH)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.7590	0.062	2	114.1867	0.985	3	114.4856	1.318	9	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(COO){1|N<2>,1|N<3>,3|C<3>}	O(CC[6a]O)(H)	113.7370	0.000	1	113.7370	0.000	1	113.8710	3.273	4	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[6a]O)(H)	113.8030	0.000	1	112.7820	2.085	2	113.8710	3.273	4	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO){1|H<1>,1|O<1>,3|C<3>}	O(CC[6a]O)(H)	111.7610	0.000	1	112.7820	2.085	2	113.8710	3.273	4	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(COO){2|C<3>,2|C<4>}	O(CC[6a]O)(H)	116.1830	0.000	1	116.1830	0.000	1	113.8710	3.273	4	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]2)(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(H)	114.2362	1.628	24	114.2362	2.650	24	114.2362	2.650	24	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(H)	113.5890	2.952	6	113.5890	8.716	6	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5,6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5,6a]H)(COO){1|N<3>,1|O<2>,3|C<3>}	O(CC[6a]O)(H)	114.1490	0.000	1	114.1490	0.000	1	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(H)	113.7740	0.000	1	113.7740	0.000	1	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(COO){1|Cl<1>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6a]O)(H)	111.0550	0.000	1	111.0550	0.000	1	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6a]O)(H)	113.5180	0.900	6	113.7360	2.465	29	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(H)	111.1180	0.000	1	113.7360	2.465	29	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(H)	114.2643	2.124	8	113.7360	2.465	29	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(H)	112.6340	0.983	2	113.7360	2.465	29	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|O<2>,4|C<3>}	O(CC[6a]O)(H)	115.3390	0.000	1	113.7360	2.465	29	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	113.7635	1.343	11	113.7360	2.465	29	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(COO){1|C<4>,3|C<3>}	O(CC[6a]O)(H)	118.3160	0.000	1	118.3160	0.000	1	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(H)	112.0750	0.000	1	112.0750	0.000	1	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	115.9070	0.000	1	115.9070	0.000	1	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(COO){1|Br<1>,3|C<3>}	O(CC[6a]O)(H)	115.6930	0.000	1	113.4360	10.188	2	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(OH)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(H)	111.1790	0.000	1	113.4360	10.188	2	113.7681	3.782	43	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:D-1:	C(C[6a]C[6a]2)(OD)(O)	C[6a](C[6a]C[6a]F)2(COO)	O(CC[6a]O)(D)	C(C[6a]C[6a]2)(OD)(O)	C[6a](C[6a]C[6a]F)2(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(D)	112.9084	0.584	11	112.9084	0.341	11	112.9084	0.341	11	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:Ga-1:	C(C[6a]C[6a]2)(OGa)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(Ga)	C(C[6a]C[6a]2)(OGa)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(Ga)	117.2130	0.000	2	117.2130	0.000	2	117.2130	0.000	2	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.2125	1.109	4	113.9922	1.008	6	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	113.5515	0.876	2	113.9922	1.008	6	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	114.5657	1.601	7	114.1838	3.593	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	117.8960	0.000	1	114.1838	3.593	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	112.4897	0.451	3	114.1838	3.593	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|N<3>,1|O<1>,1|S<2>}	O(CC[6a]O)(H)	112.9761	0.587	7	114.1838	3.593	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(H)	115.9285	0.943	2	114.1838	3.593	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|Si<4>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	117.8440	0.000	1	114.1838	3.593	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	119.9650	0.000	1	119.9650	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	115.6840	0.000	1	115.6840	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(H)	112.4550	0.000	1	112.4550	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6,6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6,6a]H)(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[6a]O)(H)	116.3473	1.340	8	116.3473	1.796	8	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]O)(H)	115.9770	0.000	1	115.4880	5.200	8	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(H)	113.0757	0.937	3	115.4880	5.200	8	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	117.8280	0.474	3	115.4880	5.200	8	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6a]O)(H)	115.2160	0.000	1	115.4880	5.200	8	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	O(CC[6a]O)(H)	113.2650	0.000	1	114.7185	4.225	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(H)	116.1720	0.000	1	114.7185	4.225	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	O(CC[6a]O)(H)	113.2475	2.287	2	113.2475	5.233	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	111.8530	0.000	1	111.8530	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	113.2800	0.000	1	115.1010	6.632	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|Si<4>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	116.9220	0.000	1	115.1010	6.632	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	117.0682	0.419	5	117.0682	0.176	5	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	113.4010	0.000	1	113.4010	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	118.9460	0.204	2	118.9460	0.041	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	113.7830	0.000	1	113.7830	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO){1|H<1>,6|C<3>}	O(CC[6a]O)(H)	117.4040	0.000	1	117.4040	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(H)	114.5269	2.060	10	114.5269	4.243	10	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	113.2247	0.856	3	113.2247	0.733	3	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	113.8870	1.162	23	113.9183	1.203	26	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(H)	114.2650	0.000	1	113.9183	1.203	26	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(H)	114.1055	0.368	2	113.9183	1.203	26	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	115.1569	0.806	21	115.2832	0.620	35	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	115.5612	0.772	12	115.2832	0.620	35	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){3|C<3>}	O(CC[6a]O)(H)	114.9415	0.026	2	115.2832	0.620	35	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(COO){2|C<3>}	O(CC[6a]O)(H)	111.7270	0.000	1	111.7270	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO){2|C<3>}	O(CC[6a]O)(H)	116.5353	0.604	11	116.5353	0.365	11	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	117.7730	0.000	1	117.7730	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	115.2259	0.568	8	114.8195	1.123	11	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(H)	113.7357	1.436	3	114.8195	1.123	11	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	115.0929	0.857	13	115.0989	0.679	14	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(H)	115.1760	0.000	1	115.0989	0.679	14	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	115.1068	0.724	88	115.1068	0.524	88	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	118.4490	0.000	1	118.4490	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(COO){2|C<3>}	O(CC[6a]O)(H)	115.7360	0.000	1	115.7360	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	112.5340	0.000	1	112.5340	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(H)	115.2568	1.123	5	114.7273	3.412	63	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(H)	116.4210	0.000	1	114.7273	3.412	63	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(H)	114.6347	2.175	24	114.7273	3.412	63	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(H)	112.5000	0.000	1	114.7273	3.412	63	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|C<4>,3|C<3>}	O(CC[6a]O)(H)	115.5973	1.003	3	114.7273	3.412	63	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	114.8150	1.732	26	114.7273	3.412	63	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){5|C<3>}	O(CC[6a]O)(H)	113.1337	0.772	3	114.7273	3.412	63	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	116.7646	1.223	5	116.7646	1.495	5	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]2)2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(H)	112.4248	0.617	4	112.4248	0.381	4	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]2)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(H)	114.6535	3.491	2	114.6535	12.187	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	112.8162	1.498	4	113.2223	1.413	12	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|Br<1>,2|C<3>}	O(CC[6a]O)(H)	113.7935	1.783	2	113.2223	1.413	12	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	112.9560	0.836	4	113.2223	1.413	12	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	113.9960	0.865	2	113.2223	1.413	12	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	114.6620	0.000	1	114.6620	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)2(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(H)	112.9947	1.220	8	113.2776	4.327	30	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Br)2(COO){2|Br<1>,1|C<3>}	O(CC[6a]O)(H)	113.3805	2.332	22	113.2776	4.327	30	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(H)	115.2020	0.000	1	115.6465	0.395	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	116.0910	0.000	1	115.6465	0.395	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	114.0080	0.000	1	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	113.6113	0.768	3	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]O)(H)	115.0590	0.000	1	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(H)	114.7555	1.261	2	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.1131	2.050	30	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	115.4069	3.036	8	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|S<4>}	O(CC[6a]O)(H)	113.9680	0.844	2	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	115.5155	2.990	196	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	114.4000	0.000	1	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	117.2337	3.233	30	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	115.5563	3.244	263	115.5265	9.632	537	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	112.7671	2.266	9	112.7671	5.135	9	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	117.6520	0.733	2	117.2701	2.080	10	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	116.9530	0.000	1	117.2701	2.080	10	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	117.2063	1.720	7	117.2701	2.080	10	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	111.7030	0.000	1	111.7030	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	111.7220	0.000	1	111.7220	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(H)	113.2573	0.428	3	113.9956	3.402	29	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.4074	2.683	11	113.9956	3.402	29	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)2(COO){3|C<3>}	O(CC[6a]O)(H)	113.8412	1.165	15	113.9956	3.402	29	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(COO){1|C<3>,1|N<3>,1|P<3>,3|H<1>}	O(CC[6a]O)(H)	113.2020	0.206	2	113.2020	0.043	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]O)(H)	113.2510	0.000	1	113.7893	2.461	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(H)	114.7020	0.000	1	113.7893	2.461	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	113.7144	1.845	5	113.7893	2.461	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]N[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(H)	112.1800	0.235	2	112.1800	0.055	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(H)	113.0997	2.251	18	113.0997	5.068	18	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	115.2350	0.000	1	115.2350	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]O)(H)	111.6950	0.000	1	112.7829	2.133	44	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]O)(H)	115.2120	0.000	1	112.7829	2.133	44	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	112.2500	1.117	4	112.7829	2.133	44	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	112.9575	1.522	31	112.7829	2.133	44	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	112.7728	0.824	4	112.7829	2.133	44	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|N<2>,2|H<1>}	O(CC[6a]O)(H)	111.2560	0.360	3	112.7829	2.133	44	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	116.3175	0.672	2	116.3175	0.452	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(H)	116.9430	0.222	3	116.9430	0.049	3	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	115.3930	3.273	5	114.4730	9.699	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)2(COO){1|N<2>,2|H<1>}	O(CC[6a]O)(H)	111.6590	0.000	1	114.4730	9.699	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Cl)2(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(H)	112.6870	0.000	1	114.4730	9.699	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]O)(H)	114.9220	1.556	14	115.1777	2.756	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.0220	0.000	1	115.1777	2.756	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(H)	114.1660	0.000	1	115.1777	2.756	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	116.0995	2.060	4	115.1777	2.756	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|F<1>}	O(CC[6a]O)(H)	117.2380	0.000	1	115.1777	2.756	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	113.6000	0.000	1	113.6000	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)2(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(H)	113.3820	1.186	62	113.4824	1.758	68	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]F)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.5200	2.233	6	113.4824	1.758	68	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.1593	2.962	4	113.5406	8.493	5	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|I<1>}	O(CC[6a]O)(H)	111.0660	0.000	1	113.5406	8.493	5	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	114.1160	0.000	1	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Br<1>,2|C<3>}	O(CC[6a]O)(H)	118.8660	0.229	2	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	112.9427	0.683	3	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]O)(H)	114.5920	0.000	1	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.4737	0.883	12	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	116.5997	2.996	6	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6a]O)(H)	115.3620	1.886	4	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|S<4>}	O(CC[6a]O)(H)	114.5113	0.631	17	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.5804	1.286	183	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(H)	113.1230	0.000	1	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	113.3483	0.076	3	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	112.8230	0.000	1	114.6192	1.949	234	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|B<3>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	118.8840	0.000	1	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	115.0696	0.708	10	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	116.7683	1.568	3	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]O)(H)	115.1666	1.046	5	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|I<1>}	O(CC[6a]O)(H)	115.7615	0.510	4	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(H)	114.9899	0.884	14	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.9747	0.765	21	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<4>}	O(CC[6a]O)(H)	114.5187	0.845	9	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	115.3570	1.673	63	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6a]O)(H)	115.0010	0.016	2	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|S<4>}	O(CC[6a]O)(H)	114.3288	0.808	94	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(H)	115.8650	0.069	2	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	115.3214	1.131	158	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|I<1>}	O(CC[6a]O)(H)	113.4780	0.665	2	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(H)	114.5670	0.557	4	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(H)	114.4790	0.000	1	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	116.0221	2.036	12	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	115.6823	1.596	10	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Se<3>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	114.6430	0.000	1	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){2|Br<1>,1|C<3>}	O(CC[6a]O)(H)	114.7780	1.196	3	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(H)	113.6750	0.000	1	115.0764	1.598	420	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO){1|C<3>,1|H<1>,1|P<4>}	O(CC[6a]O)(H)	112.8200	0.000	1	113.4191	0.558	9	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	113.4940	0.761	8	113.4191	0.558	9	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.3235	0.144	2	113.9052	1.344	90	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	113.9166	1.161	87	113.9052	1.344	90	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	112.0770	0.000	1	113.9052	1.344	90	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	118.0760	3.213	6	118.0760	10.321	6	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|Br<1>,1|C<3>}	O(CC[6a]O)(H)	112.4250	0.410	2	113.1982	3.143	25	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	115.4410	0.000	1	113.1982	3.143	25	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	115.5286	2.336	5	113.1982	3.143	25	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|O<2>}	O(CC[6a]O)(H)	113.5570	0.000	1	113.1982	3.143	25	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	111.9569	0.189	8	113.1982	3.143	25	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	113.3780	0.000	1	113.1982	3.143	25	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){2|C<3>}	O(CC[6a]O)(H)	112.7759	1.005	7	113.1982	3.143	25	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	112.8805	1.139	77	112.8805	1.297	77	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	116.6620	0.188	7	116.6620	0.035	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	113.9840	0.799	5	113.9840	0.639	5	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|B<3>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	113.0540	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	115.2153	0.727	3	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Br<1>,2|C<3>}	O(CC[6a]O)(H)	113.8330	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	114.4558	1.512	5	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|C<3>}	O(CC[6a]O)(H)	113.0803	1.043	4	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	114.4747	1.852	29	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|N<2>}	O(CC[6a]O)(H)	115.8840	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|S<4>}	O(CC[6a]O)(H)	113.3470	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]O)(H)	114.0341	1.079	10	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|I<1>}	O(CC[6a]O)(H)	114.1720	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|I<2>}	O(CC[6a]O)(H)	113.6450	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|I<3>}	O(CC[6a]O)(H)	113.2690	0.278	3	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(H)	113.8563	1.973	6	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(H)	114.3076	1.721	117	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<4>}	O(CC[6a]O)(H)	114.1484	1.035	33	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(H)	114.4679	1.374	117	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<3>}	O(CC[6a]O)(H)	116.3220	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|P<4>}	O(CC[6a]O)(H)	114.2100	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6a]O)(H)	115.6985	1.449	4	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|S<4>}	O(CC[6a]O)(H)	113.3812	1.556	5	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|N<3>,1|N<4>}	O(CC[6a]O)(H)	113.7220	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|N<3>,1|O<2>}	O(CC[6a]O)(H)	115.6250	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(H)	114.8693	1.863	21	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(H)	114.5560	1.313	7	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.8852	1.798	1218	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|I<1>}	O(CC[6a]O)(H)	114.6400	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(H)	113.3588	1.227	71	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(H)	115.3176	1.521	142	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<4>,1|H<1>,1|N<2>}	O(CC[6a]O)(H)	112.4040	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(H)	114.7130	2.061	10	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	114.0541	0.696	10	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<4>,1|N<2>}	O(CC[6a]O)(H)	113.0540	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|F<1>,2|C<3>}	O(CC[6a]O)(H)	114.4447	1.669	3	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	114.2712	1.491	115	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|I<1>,2|C<3>}	O(CC[6a]O)(H)	113.1990	0.719	5	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Ir<6>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	115.2715	0.999	2	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|C<3>}	O(CC[6a]O)(H)	113.7761	1.370	7	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(H)	113.4724	1.177	75	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<4>,2|C<3>}	O(CC[6a]O)(H)	113.6619	1.016	8	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(H)	114.1515	1.217	22	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6a]O)(H)	113.5180	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|S<4>,2|C<3>}	O(CC[6a]O)(H)	113.9254	1.258	11	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Br<1>,1|C<3>}	O(CC[6a]O)(H)	114.0870	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Br<1>,1|N<2>}	O(CC[6a]O)(H)	112.1320	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(H)	112.7980	0.823	2	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Cl<1>,1|N<2>}	O(CC[6a]O)(H)	111.4710	0.000	1	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){3|C<3>}	O(CC[6a]O)(H)	114.0920	1.664	263	114.5846	2.980	2345	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]I)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]I)2(COO){1|C<3>,2|I<1>}	O(CC[6a]O)(H)	114.3060	3.927	2	112.3618	2.698	13	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]I)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]I)2(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(H)	110.7110	0.000	2	112.3618	2.698	13	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]I)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]I)2(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(H)	112.2967	0.698	9	112.3618	2.698	13	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	116.4280	0.000	1	116.4280	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	111.9000	0.000	1	111.9000	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(H)	113.2142	1.204	4	113.2714	1.097	11	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]O)(H)	112.1100	0.000	1	113.2714	1.097	11	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	113.5030	0.994	6	113.2714	1.097	11	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(H)	113.1007	1.499	7	114.1247	6.833	10	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	116.5140	3.431	3	114.1247	6.833	10	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	112.2730	0.044	2	112.2730	0.002	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[6a]O)(H)	113.2270	0.000	1	112.9893	0.274	3	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(H)	112.3890	0.000	1	112.9893	0.274	3	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(H)	113.3520	0.000	1	112.9893	0.274	3	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	115.3485	0.647	2	115.3485	0.419	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(H)	115.3040	0.000	1	117.4906	4.147	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	117.5999	2.025	20	117.4906	4.147	21	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	112.7785	0.135	2	112.7785	0.018	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]S)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]S)2(COO){1|C<3>,2|S<2>}	O(CC[6a]O)(H)	115.5190	1.973	2	115.5190	3.892	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]C)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.7970	0.000	1	114.7970	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.0830	0.000	1	114.0830	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Se)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]Se)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	117.2955	0.581	2	117.2955	0.337	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[5a,6a]N)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[5a,6a]N)(C[6a]N[6a]H)(COO){1|C<3>,1|N<2>}	O(CC[6a]O)(H)	114.1015	0.204	2	114.1015	0.042	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	112.5350	0.000	1	112.5350	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]C[5])(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	O(CC[6a]O)(H)	121.1157	0.212	3	121.1157	0.045	3	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(H)	111.8960	0.000	1	111.8960	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	113.8053	3.602	7	113.8053	12.977	7	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]N[6a]H)2(COO){1|C<3>}	O(CC[6a]O)(H)	115.8320	0.000	1	115.8320	0.000	1	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]P[5,5]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]P[5,5]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,2|O<2>,3|C<3>}	O(CC[6a]O)(H)	113.8055	0.896	2	113.8055	0.803	2	114.6774	3.923	4460	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6a]O)(H)	113.5610	0.000	1	114.1475	0.696	8	114.1475	0.696	8	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(COO){1|N<3>,2|O<1>}	O(CC[6a]O)(H)	114.2313	0.864	7	114.1475	0.696	8	114.1475	0.696	8	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:1:	C[6a]-3:O-2:O-1:	N[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(OH)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|O<1>,2|C<3>}	O(CC[6a]O)(H)	113.1410	1.344	2	113.1410	1.805	2	113.1410	1.805	2	114.6644	3.921	4574	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:H-2:	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(HO)	C(C[6a]C[6,6a]C[6a])(OH)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(COO){2|C<3>,3|O<2>}	O(CC[6a]O)(HO)	122.4890	0.000	1	122.4890	0.000	1	122.4890	0.000	1	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-2:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(HO)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(HO)	119.1220	0.232	2	119.3310	0.321	11	118.9025	2.496	12	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-2:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(HO)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(HO)	119.3774	0.618	9	119.3310	0.321	11	118.9025	2.496	12	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:H-2:	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(HO)	C(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(HO)	114.1890	0.000	1	114.1890	0.000	1	118.9025	2.496	12	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(NC)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(NC)	110.6320	0.000	1	110.6320	0.000	1	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(NC[6])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NC[6])	108.7240	0.000	1	108.7240	0.000	1	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(NC)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NC)	112.6060	0.000	1	112.6060	0.000	1	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(NC)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NC)	113.0250	0.000	1	113.0250	0.000	1	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(NC[6])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(NC[6])	110.4780	0.000	1	110.4780	0.000	1	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NC)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NC)	110.2900	0.860	9	110.2900	0.739	9	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NC[5])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NC[5])	110.7200	0.000	1	110.7200	0.000	1	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NC[6,6])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NC[6,6])	108.9550	0.000	1	108.9550	0.000	1	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NC[6])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(NC[6])	109.7230	0.320	3	109.7985	0.724	11	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NC[6])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(NC[6])	110.5860	0.000	1	109.7985	0.724	11	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NC[6])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NC[6])	109.7416	1.009	5	109.7985	0.724	11	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NC[6])	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(NC[6])	109.6600	1.505	2	109.7985	0.724	11	110.2049	1.270	27	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:2:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:O-2:	C(C[6a]C[6a]2)(OO)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(OH)	C(C[6a]C[6a]2)(OO)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(OH)	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	113.0580	19.638	41	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a,6a]2)(OC[6a])(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CHO)	O(C[6a]C[6a]2)(CC[6a]H)	C(C[6a]C[6a,6a]2)(OC[6a])(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CHO){2|H<1>,5|C<3>}	O(C[6a]C[6a]2)(CC[6a]H)	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(H)	C[6a](C[6a]C[6a]H)2(CHO)	O(CC[6a]H)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)	C[6a](C[6a]C[6a]H)2(CHO){1|C<3>,2|H<1>}	O(CC[6a]H)(CN[6]O)	107.2940	0.000	1	107.2940	0.000	1	107.2940	0.000	1	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[5,6a]C[6a])(OC[6a])(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[5,6a]C[6a])(OC[6a])(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|P<3>,3|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.6080	0.000	1	110.6080	0.000	1	110.6080	0.000	1	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCH)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCH)	112.0120	0.000	1	112.0120	0.000	1	112.0120	0.000	1	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C[5])(COO)	O(CC[6a]O)(CC[5]O)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C[5])(COO){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(CC[6a]O)(CC[5]O)	115.4750	0.000	1	115.4750	0.000	1	115.4750	0.000	1	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(CCO)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CCO)	111.8500	0.000	1	111.8500	0.000	1	110.1827	2.469	3	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)2	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)2	109.3490	0.877	2	109.3490	0.769	2	110.1827	2.469	3	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a,6a]2)(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){1|N<2>,2|H<1>,4|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.9091	0.643	9	110.7783	0.538	10	110.7783	0.538	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a,6a]2)(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	109.6010	0.000	1	110.7783	0.538	10	110.7783	0.538	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(C[6a]C[5,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6a]C[5,6a]C[6a])(CC[6a]O)	111.3185	1.643	2	111.3185	2.698	2	110.9620	1.145	4	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC[6a])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.6055	0.479	2	110.6055	0.229	2	110.9620	1.145	4	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|C<2>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCH)	114.1110	0.000	1	114.1110	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)2	118.5940	0.000	1	118.5940	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)2	110.0910	0.000	1	110.0910	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)2	111.7560	0.000	1	111.7560	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCC)	110.6460	0.000	1	110.6460	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)2	110.8527	0.183	3	110.8527	0.033	3	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)2	110.6088	0.460	4	111.3206	1.770	12	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)2	112.5312	1.779	4	111.3206	1.770	12	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)2	110.8217	0.390	4	111.3206	1.770	12	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]C[6])(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5]C[6])(CC[6a]O)	112.2110	0.000	1	112.2110	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5a]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5a]C)(CC[6a]O)	112.4780	0.000	1	112.4780	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]C)(CC[6a]O)	111.9100	0.092	2	111.6228	0.179	11	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC[6a]O)	111.5590	0.444	9	111.6228	0.179	11	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]C[6])(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]C[6])(CC[6a]O)	110.4370	0.000	1	110.4370	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]N)(CC[6a]O)	111.6940	0.000	1	111.7193	0.031	3	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]N)(CC[6a]O)	111.5580	0.000	1	111.7193	0.031	3	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]N)(CC[6a]O)	111.9060	0.000	1	111.7193	0.031	3	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCC)	111.3670	0.000	1	111.8880	0.339	10	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCC)	111.9459	0.586	9	111.8880	0.339	10	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCH)	110.8343	0.671	3	110.8343	0.450	3	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CC[6]C)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CC[6]C)	111.4195	0.258	2	111.4195	0.067	2	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CC[6]H)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CC[6]H)	111.1073	0.300	3	111.1073	0.090	3	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CN[5]C)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CN[5]C)	111.1950	0.000	1	111.1950	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)2	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)2	114.9080	0.000	1	114.9080	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]C)(CC[6a]O)	118.6980	0.000	1	118.6980	0.000	1	111.7945	2.664	58	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-3:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]F)2(COO)	O(CC[6a]O)(NCH)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]F)2(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(NCH)	109.1760	0.000	1	109.1760	0.000	1	109.5998	0.112	5	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-3:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NCC)	109.8170	0.000	1	109.8170	0.000	1	109.5998	0.112	5	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-3:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NCH)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(NCH)	109.7600	0.000	1	109.7600	0.000	1	109.5998	0.112	5	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:N-3:	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(ON)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(NCO)	109.6230	0.441	2	109.6230	0.195	2	109.5998	0.112	5	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)2(COO)	O(C[5]P[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(C[5]P[5]2)(CC[6a]O)	112.7305	0.073	2	112.7305	0.005	2	112.2766	1.754	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(C[5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[5]C[5]2)(CC[6a]O)	115.6270	0.000	1	115.6270	0.000	1	112.2766	1.754	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[3,5,5]C[5,6])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[3,5,5]C[5,6])(CC[6a]O)	111.0700	0.000	1	111.0700	0.000	1	112.2766	1.754	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,5]C[5])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,5]C[5])(CC[6a]O)	112.4150	0.000	1	112.4150	0.000	1	112.2766	1.754	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6]C[5])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6]C[5])(CC[6a]O)	111.6352	0.458	4	111.6352	0.210	4	112.2766	1.754	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-3:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5]2)(CC[6a]O)	111.6520	0.000	1	111.6520	0.000	1	112.2766	1.754	10	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	111.0567	0.953	3	111.0567	0.908	3	111.4437	6.274	19	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(C[5a]N[5a]S[5a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(C[5a]N[5a]S[5a])(CC[6a]O)	121.3410	0.000	1	121.3410	0.000	1	111.4437	6.274	19	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	110.6297	0.546	9	110.6297	0.298	9	111.4437	6.274	19	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5a]C[5a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5a]C[5a]2)(CC[6a]O)	110.9680	0.000	1	110.9680	0.000	1	111.4437	6.274	19	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	111.2568	0.995	5	111.2568	0.991	5	111.4437	6.274	19	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-3:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6]C[6])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6,6]C[6])(CC[6a]O)	111.6055	0.921	4	111.6055	0.848	4	111.5761	0.691	13	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-3:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6]2)(CC[6a]O)	111.5630	0.847	9	111.5630	0.718	9	111.5761	0.691	13	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[5,6a]Br)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[5,6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,2|O<2>}	O(C[6a]C[6a]2)(CC[6a]O)	112.1450	0.646	2	112.1450	0.418	2	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(COO){4|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.6750	0.000	1	110.6750	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]2)(CC[6a]O)	110.6410	0.000	1	110.6748	0.456	6	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.6816	0.755	5	110.6748	0.456	6	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.8059	1.380	7	110.8059	1.906	7	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO){2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	109.9158	0.466	5	109.9158	0.217	5	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	115.2880	5.638	2	115.2880	31.792	2	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(C[6a]C[5,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[6a]C[5,6a]C[6a])(CC[6a]O)	111.0920	1.322	3	111.0920	1.748	3	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	109.8860	1.424	2	109.8860	2.028	2	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	110.0605	0.293	2	110.9613	2.835	18	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]2)(CC[6a]O)	111.0625	0.064	2	110.9613	2.835	18	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.1640	0.000	1	110.9613	2.835	18	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	111.2855	2.082	11	110.9613	2.835	18	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	109.8020	0.000	1	110.9613	2.835	18	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){3|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.9500	0.000	1	110.9613	2.835	18	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	120.7620	0.000	1	119.4055	8.491	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	120.4780	0.000	1	119.4055	8.491	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	115.0660	0.000	1	119.4055	8.491	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){2|Cl<1>,1|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	121.3160	0.000	1	119.4055	8.491	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]2)(CC[6a]O)	112.5890	0.000	1	111.2963	5.718	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	110.8653	2.732	3	111.2963	5.718	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	112.6630	0.000	1	112.6630	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	110.5755	0.822	2	110.5755	0.676	2	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	112.1780	1.259	2	112.1780	1.584	2	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	110.8972	0.704	4	110.8972	0.496	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|F<1>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	112.3167	2.053	3	112.3491	2.585	13	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)(CC[6a]O)	112.4570	0.000	1	112.3491	2.585	13	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|C<4>}	O(C[6a]C[6a]2)(CC[6a]O)	113.1470	0.888	2	112.3491	2.585	13	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	111.8493	1.848	6	112.3491	2.585	13	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	113.7410	0.000	1	112.3491	2.585	13	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	112.4450	0.000	1	112.4450	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	110.9225	0.770	4	110.9225	0.594	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[5,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6a]C[5,6a]C[6a])(CC[6a]O)	112.3140	0.418	3	112.3140	0.175	3	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6a]C[6,6a]C[6a])(CC[6a]O)	111.4382	0.604	4	111.4382	0.365	4	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[6a]O)	112.1028	1.515	15	112.1028	2.295	15	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a,6a]N[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6a])(CC[6a]O)	112.8610	0.000	1	112.8610	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Br<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	111.4200	0.000	1	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<2>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	112.1350	0.000	1	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	112.0203	1.000	11	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)(CC[6a]O)	111.2720	1.085	2	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]2)(CC[6a]O)	113.4370	0.000	1	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	111.5875	0.701	186	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6a]C[6a]2)(CC[6a]O)	111.2330	0.570	2	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(C[6a]C[6a]2)(CC[6a]O)	111.9820	0.072	3	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	111.5103	0.423	3	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	111.0680	0.591	2	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	111.2250	0.737	15	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){3|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.8019	0.726	12	111.5485	0.558	239	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6a]C[6a]N[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])(CC[6a]O)	111.7430	0.000	1	111.7430	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]O)2(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	116.1800	0.000	1	116.1800	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(COO){1|Cl<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a]2)(CC[6a]O)	110.6870	0.000	1	110.6870	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(O)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|F<1>}	O(C[6a]C[6a]2)(CC[6a]O)	110.2160	0.000	1	110.2160	0.000	1	111.6208	2.033	347	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	Ge[6]-3:C-3:	C(C[6a]C[6a]2)(OGe[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(Ge[6]N[6]2)(CC[6a]O)	C(C[6a]C[6a]2)(OGe[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(Ge[6]N[6]2)(CC[6a]O)	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	N[5]-3:C-3:	C(C[6a]C[6a]2)(ON[5])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO)	O(N[5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(ON[5])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO){2|C<3>}	O(N[5]C[5]2)(CC[6a]O)	111.3765	2.741	2	111.3765	7.516	2	110.8236	2.666	5	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	N[5]-3:C-3:	C(C[6a]C[6a]2)(ON[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(N[5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(ON[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(N[5]C[5]2)(CC[6a]O)	110.3650	0.000	1	110.3650	0.000	1	110.8236	2.666	5	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	N[5]-3:C-3:	C(C[6a]C[6a]2)(ON[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(N[5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(ON[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(N[5]C[5]2)(CC[6a]O)	110.5000	1.455	2	110.5000	2.118	2	110.8236	2.666	5	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	N[5a]-3:C-3:	C(C[6a]C[6a]2)(ON[5a])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(N[5a]C[5a,6a]N[5a])(CC[6a]O)	C(C[6a]C[6a]2)(ON[5a])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(N[5a]C[5a,6a]N[5a])(CC[6a]O)	110.5780	0.000	1	110.5780	0.000	1	110.5780	0.000	1	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	N[6]-3:C-3:	C(C[6a]C[6a]2)(ON[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(N[6]C[6]2)(CC[6a]O)	C(C[6a]C[6a]2)(ON[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(N[6]C[6]2)(CC[6a]O)	111.4925	0.448	2	111.4925	0.200	2	111.4925	0.200	2	111.5771	2.306	483	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	B[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]B[6a]C[6a])(OC)(O)	C[6a](B[6a]C[6a,6a]O)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]B[6a]C[6a])(OC)(O)	C[6a](B[6a]C[6a,6a]O)(C[6a]N[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.6540	0.000	1	111.6540	0.000	1	111.6540	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]2)(OC)(O)	C[6a](C[5,6a]C[5,6a]S[5])2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]2)(OC)(O)	C[6a](C[5,6a]C[5,6a]S[5])2(COO){1|C<3>,2|C<4>,2|S<2>}	O(CC[6a]O)(CH3)	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6,6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]N[6])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6,6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]N[6])(COO){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	O(CC[6a]O)(CH3)	113.6950	0.000	1	113.6950	0.000	1	113.6950	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a,6a]C[6a,6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a,6a]C[6a,6a]C[6a])(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]O)(CCHH)	112.3885	0.451	4	112.3885	0.204	4	112.3885	0.204	4	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6,6a]C[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6,6a]C[5])(C[6a]C[6a]C)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6a]O)(CH3)	110.2640	0.000	1	110.2640	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]O)(CH3)	111.2380	0.000	1	111.2380	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CC3)	110.6270	0.000	1	110.6270	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	110.9510	0.000	1	110.9510	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,2|C<4>,2|N<3>}	O(CC[6a]O)(CH3)	111.8395	0.030	2	112.1723	0.333	3	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[6a]O)(CH3)	112.8380	0.000	1	112.1723	0.333	3	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]O)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	114.1710	0.000	1	114.1710	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a,6a]O)(COO){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	O(CC[6a]O)(CH3)	114.8310	0.000	1	114.8310	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]O)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6a]O)(CH3)	114.4620	0.477	2	114.4620	0.227	2	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6,6a]H)(COO){1|C<3>,1|P<4>,2|C<4>,2|H<1>}	O(CC[6a]O)(CCHH)	114.2090	0.000	1	114.2090	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O)(COO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	113.7920	0.000	1	113.7920	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(COO){2|H<1>,3|C<3>,3|C<4>}	O(CC[6a]O)(CH3)	111.7180	1.355	2	111.7180	1.836	2	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO){1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]O)(CCHH)	109.9580	0.682	2	109.9580	0.465	2	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	O(CC[6a]O)(CH3)	110.1920	0.000	1	111.6630	1.394	4	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO){1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]O)(CH3)	111.2240	0.000	1	111.6630	1.394	4	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]O)(CH3)	112.6180	0.004	2	111.6630	1.394	4	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(COO){1|N<2>,1|N<3>,2|C<4>,2|H<1>}	O(CC[6a]O)(CCHH)	111.1895	3.051	2	111.1895	9.310	2	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6a]O)(CH3)	111.2610	0.000	1	111.2610	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[6a]O)(CH3)	113.7720	0.000	1	112.0593	3.445	3	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.2030	1.578	2	112.0593	3.445	3	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]C)(COO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6a]O)(CCHH)	111.4340	0.000	1	111.4340	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5,6a]C[6a])(OC)(O)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6a]O)(CH3)	113.6740	0.000	1	113.6740	0.000	1	112.0846	2.747	29	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]2)(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]2)(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)2(COO){2|N<3>,5|C<3>}	O(CC[6a]O)(CCHH)	110.3720	0.000	1	110.3720	0.000	1	111.7900	4.021	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]2)(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]2)(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CCHH)	113.2080	0.000	1	113.2080	0.000	1	111.7900	4.021	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a,6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]C[6a,6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(COO){1|N<2>,2|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	114.6320	0.000	1	114.6320	0.000	1	114.6320	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	111.4200	0.000	1	111.4200	0.000	1	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]N)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CCHH)	115.5650	0.000	1	115.5650	0.000	1	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	113.2830	0.748	2	113.2830	0.560	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a,6a]O)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CH3)	113.5720	0.205	2	113.5720	0.042	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	112.4470	0.346	2	112.4470	0.120	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	112.4265	0.333	2	111.6612	0.928	4	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(COO){2|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	110.8960	0.576	2	111.6612	0.928	4	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]O[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]O[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	113.2790	0.000	1	113.2790	0.000	1	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(COO){1|C<2>,1|H<1>,3|C<3>}	O(CC[6a]O)(CC3)	113.3290	0.000	1	113.3290	0.000	1	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHO)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6a]O)(CCHO)	110.2320	0.000	1	110.2320	0.000	1	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CC[6a]O)(CH3)	113.1930	0.960	2	112.9388	0.389	6	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.6340	0.438	2	112.9388	0.389	6	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	113.4950	0.000	1	112.9388	0.389	6	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	112.4840	0.000	1	112.9388	0.389	6	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	113.5865	0.499	2	113.5865	0.249	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(COO){1|H<1>,6|C<3>}	O(CC[6a]O)(CCHH)	109.7000	0.000	1	109.7000	0.000	1	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	113.1425	0.429	2	113.1425	0.184	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	120.6115	0.967	2	120.6115	0.934	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(COO){1|Cl<1>,1|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	110.0070	0.000	1	111.2890	3.287	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	112.5710	0.000	1	111.2890	3.287	2	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]N[6a]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	111.1630	0.000	1	111.1630	0.000	1	113.0590	5.742	31	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6,6a]C[6a,6a])(OC)(O)	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a,6a]C[6a,6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6,6a]C[6a,6a])(OC)(O)	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a,6a]C[6a,6a]C[6a])(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.3420	0.000	1	111.3420	0.000	1	111.3420	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]2)(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6,6a]C[6,6a]N[6])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]2)(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6,6a]C[6,6a]N[6])(COO){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	O(CC[6a]O)(CH3)	113.6240	0.554	2	113.6240	0.307	2	113.6240	0.307	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6,6a]O[6])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6,6a]O[6])(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6a]O)(CH3)	115.2900	0.000	1	115.2900	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]C)(COO){1|C<4>,4|C<3>}	O(CC[6a]O)(CC3)	111.3480	0.000	1	111.3480	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]O)(COO){1|C<4>,4|C<3>}	O(CC[6a]O)(CH3)	110.6440	0.000	1	110.6440	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]C[6a,6a]O)(COO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	114.2770	0.000	1	114.2770	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]C)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.6132	0.892	6	111.7594	0.659	8	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]O)(CH3)	112.1980	0.348	2	111.7594	0.659	8	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CCHH)	111.9000	0.000	1	111.9000	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	112.0130	0.000	1	112.0130	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6a]O)(CC3)	111.4910	0.000	1	111.4910	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(COO){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O(CC[6a]O)(CCHH)	109.5740	0.000	1	109.5740	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|O<1>,2|O<2>}	O(CC[6a]O)(CH3)	111.5800	0.000	1	112.7867	2.415	4	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]O)(CH3)	113.8545	1.627	2	112.7867	2.415	4	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(COO){1|N<2>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.8580	0.000	1	112.7867	2.415	4	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[6a]O)(CH3)	116.5820	0.000	1	116.5820	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]C)(COO){1|O<1>,3|C<3>}	O(CC[6a]O)(CH3)	110.7817	1.127	3	110.7817	1.271	3	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[5a,6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[5a,6a]C[6a])(COO){1|H<1>,1|S<2>,5|C<3>}	O(CC[6a]O)(CCHH)	113.4320	0.392	2	113.4320	0.153	2	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[5a,6a]C[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[5a,6a]C[6a])(COO){1|H<1>,1|S<2>,5|C<3>}	O(CC[6a]O)(CH3)	111.9590	0.000	1	111.9590	0.000	1	112.2040	2.706	27	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[5,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(COO){3|H<1>,5|C<3>}	O(CC[6a]O)(CCHH)	112.9760	0.000	1	112.9760	0.000	1	112.6395	0.226	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[5,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(COO){3|H<1>,5|C<3>}	O(CC[6a]O)(CH3)	112.3030	0.000	1	112.3030	0.000	1	112.6395	0.226	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6,6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6,6a]C[6])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6,6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6,6a]C[6])(COO){1|N<2>,1|O<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.2850	1.884	2	111.2850	3.548	2	111.2850	3.548	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(COO){1|H<1>,1|N<2>,5|C<3>}	O(CC[6a]O)(CH3)	110.7155	0.390	2	110.7155	0.152	2	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]N[6a,6a]N[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]N[6a,6a]N[6a])(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CH3)	113.3070	0.000	1	113.3070	0.000	1	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CC3)	110.4553	0.904	4	110.4553	0.817	4	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CCCH)	111.8032	0.601	4	111.8032	0.361	4	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CCHH)	111.4708	0.949	10	111.4708	0.900	10	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){1|N<2>,2|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.3150	0.000	1	111.1670	0.508	5	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CH3)	111.1300	0.817	4	111.1670	0.508	5	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]O)(CHHO)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CHHO)	111.4215	0.832	2	111.4215	0.693	2	111.3271	0.869	28	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.6628	1.039	8	111.6628	1.078	8	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]O)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	117.1110	0.000	1	117.1110	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.6297	0.539	11	111.4215	0.423	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	111.1671	0.714	9	111.4215	0.423	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]N[6,6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]N[6,6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.9090	0.000	1	111.9090	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]C)(COO){1|S<2>,4|C<3>}	O(CC[6a]O)(CH3)	112.1285	0.210	2	112.1285	0.044	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6,6a,6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6,6a,6a]N[6a])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	112.0340	0.000	1	112.0340	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]C)(COO){5|C<3>}	O(CC[6a]O)(CH3)	112.1972	3.516	4	112.1972	12.360	4	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]C)(COO){5|C<3>}	O(CC[6a]O)(CH3)	111.9425	3.078	2	111.9425	9.474	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	113.0090	0.000	1	113.0090	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CC3)	110.0200	0.000	1	110.0200	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	112.3505	0.476	2	111.8003	1.021	3	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CCHH)	110.7000	0.000	1	111.8003	1.021	3	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	116.5280	1.051	2	116.5280	1.104	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	115.6190	0.000	1	115.6190	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(COO){1|Br<1>,4|C<3>}	O(CC[6a]O)(CCHH)	108.7097	0.738	4	109.2630	1.939	5	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.4760	0.000	1	109.2630	1.939	5	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	117.6990	0.000	1	117.6990	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	111.6210	0.000	1	111.5113	0.182	4	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.1815	0.114	2	111.5113	0.182	4	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	112.0610	0.000	1	111.5113	0.182	4	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CC3)	110.9710	0.000	1	111.1360	0.054	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|O<1>,2|C<3>,2|O<2>}	O(CC[6a]O)(CC3)	111.3010	0.000	1	111.1360	0.054	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CCCH)	109.9600	0.000	1	111.2580	2.786	3	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCCH)	111.9070	1.745	2	111.2580	2.786	3	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|Br<1>,4|C<3>}	O(CC[6a]O)(CCHH)	110.9510	0.000	1	111.4252	0.789	21	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	O(CC[6a]O)(CCHH)	112.2317	1.746	3	111.4252	0.789	21	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6a]O)(CCHH)	111.5360	0.000	1	111.4252	0.789	21	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]O)(CCHH)	111.2427	0.623	3	111.4252	0.789	21	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6a]O)(CCHH)	110.9130	0.636	3	111.4252	0.789	21	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.6105	0.441	2	111.4252	0.789	21	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	111.3824	0.823	8	111.4252	0.789	21	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.2793	0.320	4	111.4985	0.659	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.2120	0.000	1	111.4985	0.659	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	110.5025	0.155	2	111.4985	0.659	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.8020	1.078	2	111.4985	0.659	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|O<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.1825	1.155	2	111.4985	0.659	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	111.8518	0.861	9	111.4985	0.659	20	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(COO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.4630	0.000	1	112.8215	0.257	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	113.1800	0.000	1	112.8215	0.257	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[6a]O)(CCHH)	112.7220	0.000	1	112.2845	0.383	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO){1|H<1>,5|C<3>}	O(CC[6a]O)(CCHH)	111.8470	0.000	1	112.2845	0.383	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(COO){1|H<1>,5|C<3>}	O(CC[6a]O)(CH3)	112.0460	0.000	1	112.0460	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6a]O)(CCHH)	111.4010	0.000	1	111.4010	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(COO){1|C<4>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.4280	0.000	1	111.4280	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]C)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCCH)	111.3410	0.000	1	111.3410	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]C[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]C[6a])(COO){1|H<1>,1|N<3>,5|C<3>}	O(CC[6a]O)(CCHH)	111.5995	0.125	2	111.5995	0.016	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCCH)	113.8670	0.000	1	113.8670	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]H)(COO){1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]O)(CCHH)	111.8390	0.000	1	111.8390	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]N)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]N)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6a]O)(CC3)	113.1190	0.000	1	113.1190	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a,6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a,6a]C)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CCHH)	111.8990	0.000	1	111.8990	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6a]O)(CCHH)	110.5070	0.000	1	110.5070	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CH3)	111.8350	0.000	1	111.8350	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CC3)	110.7450	0.000	2	110.7450	0.000	2	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	113.2577	1.016	3	113.2577	1.033	3	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	110.8140	0.000	1	110.8140	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[6a]O)(CCHH)	111.2690	0.000	1	111.2690	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[6a]O)(CH3)	111.3640	0.000	1	111.3640	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(COO){1|O<1>,1|O<2>,2|C<3>}	O(CC[6a]O)(CCHH)	115.7850	0.000	1	115.7850	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]2)(COO){2|H<1>,5|C<3>}	O(CC[6a]O)(CCHH)	111.0250	0.000	1	111.0250	0.000	1	111.7600	2.480	129	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[3,5,6]C[6a])(C[6a]C[5,6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[3,5,6]C[6a])(C[6a]C[5,6a]H)(COO){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	O(CC[6a]O)(CH3)	110.9430	0.000	1	110.9430	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[3x3]C[6a])(C[6a]C[6,6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[3x3]C[6a])(C[6a]C[6,6a]O)(COO){2|C<3>,2|C<7>,2|H<2>,3|H<1>}	O(CC[6a]O)(CH3)	112.4000	0.000	1	112.4000	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	110.2820	0.000	1	110.2820	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	112.2610	1.631	2	112.6145	1.083	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	112.9680	0.298	2	112.6145	1.083	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	111.6667	0.702	3	111.7788	0.379	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.1150	0.000	1	111.7788	0.379	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(CH3)	115.9650	0.000	1	115.9650	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO){2|C<4>,5|C<3>}	O(CC[6a]O)(CCCH)	110.5270	0.000	1	110.5270	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(COO){2|C<4>,3|C<3>}	O(CC[6a]O)(CH3)	110.5765	0.391	2	110.5765	0.153	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]H)(COO){2|O<2>,3|C<3>}	O(CC[6a]O)(CCHH)	109.5780	0.000	1	109.5780	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]H)(COO){1|C<2>,1|C<4>,3|C<3>}	O(CC[6a]O)(CH3)	113.9250	0.000	1	113.9250	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]Br)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]Br)(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CH3)	110.8590	0.000	1	110.8590	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[6a]O)(CH3)	111.2180	0.000	1	111.2415	0.496	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	111.2462	0.788	5	111.2415	0.496	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	112.2840	0.597	5	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	111.8668	0.626	12	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	111.6670	0.000	1	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|S<3>}	O(CC[6a]O)(CH3)	112.6260	0.000	1	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CH3)	111.5940	0.000	1	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	113.3170	0.000	1	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.4350	0.409	3	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	113.0905	0.228	2	112.1735	0.452	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	112.6067	2.383	3	112.6067	5.677	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]N)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]N)(C[6a]C[6a]H)(COO){1|O<1>,2|N<3>}	O(CC[6a]O)(CH3)	110.9550	0.000	1	110.9550	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]2)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.4685	0.944	2	111.4685	0.891	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]C)(COO){1|H<1>,1|N<2>,1|N<3>}	O(CC[6a]O)(CCHH)	111.4030	0.000	1	111.4030	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.1405	0.633	2	111.8680	0.423	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	111.3230	0.000	1	111.8680	0.423	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.0380	0.983	2	111.0380	0.966	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]C)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	111.8610	0.100	2	111.8610	0.010	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	111.7100	0.000	1	111.7100	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(COO){6|C<3>}	O(CC[6a]O)(CCHH)	111.4030	0.000	1	111.4030	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	110.5693	0.727	3	110.5693	0.528	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]S)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]S)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	110.3320	0.000	1	110.3320	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6,6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6,6a]H)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]O)(CH3)	111.7960	0.000	1	111.7960	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	112.2330	0.000	1	112.2330	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	112.6165	0.624	2	112.6165	0.390	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CCHH)	112.3575	0.569	29	112.2635	0.318	38	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	112.1358	0.249	4	112.2635	0.318	38	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6a]O)(CCHH)	112.4540	0.000	1	112.2635	0.318	38	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	111.6623	0.482	4	112.2635	0.318	38	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]O)(CH3)	113.2280	0.427	2	112.5079	0.300	46	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CH3)	112.4571	0.605	15	112.5079	0.300	46	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	112.4320	0.481	9	112.5079	0.300	46	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6a]O)(CH3)	112.7040	0.455	3	112.5079	0.300	46	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.5311	0.565	14	112.5079	0.300	46	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	111.8070	0.000	1	112.5079	0.300	46	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.4030	0.158	2	112.5079	0.300	46	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.9783	1.127	3	112.6430	2.613	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(COO){3|C<3>}	O(CC[6a]O)(CH3)	114.6370	0.000	1	112.6430	2.613	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	114.0180	0.000	1	114.0180	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]S)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]S)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.0640	0.000	1	111.0640	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(COO){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	110.1990	0.000	1	110.3187	0.479	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>,2|O<2>}	O(CC[6a]O)(CH3)	110.3785	0.968	2	110.3187	0.479	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	O(CC[6a]O)(CC3)	109.6120	0.000	1	109.6120	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.0950	0.000	1	111.4875	0.112	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|S<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.7290	0.000	1	111.4875	0.112	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.3250	0.000	1	111.4875	0.112	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.8010	0.000	1	111.4875	0.112	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]O)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	115.5540	0.000	1	115.5540	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.4473	1.138	3	112.4473	1.295	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CC3)	112.6390	0.000	1	111.0885	4.808	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CC3)	109.5380	0.000	1	111.0885	4.808	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C[6a])(C[6a]C[5,6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C[6a])(C[6a]C[5,6a]C)(COO){2|C<4>,3|C<3>}	O(CC[6a]O)(CH3)	110.1880	0.000	1	110.1880	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	110.0960	0.000	1	110.0960	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]Cl)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	110.1330	0.000	1	110.1330	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]Cl)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]Cl)(C[6a]N[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	111.1490	0.000	1	111.1490	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	113.0020	0.000	1	113.0020	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|Br<1>,1|C<3>,1|C<4>}	O(CC[6a]O)(CCHH)	111.9470	0.000	1	112.4245	0.064	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	112.5555	0.082	4	112.4245	0.064	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.3780	0.000	1	112.4245	0.064	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	112.2551	0.731	11	112.2854	0.380	19	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	112.2574	0.498	5	112.2854	0.380	19	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.4430	0.459	3	112.2854	0.380	19	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	113.3820	0.000	1	113.9903	0.552	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	114.8180	0.000	1	113.9903	0.552	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	113.7710	0.000	1	113.9903	0.552	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	112.4430	0.000	1	111.1297	1.317	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	110.4730	0.215	2	111.1297	1.317	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	113.8125	0.202	2	113.8125	0.041	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(COO){3|C<3>}	O(CC[6a]O)(CH3)	111.8325	0.066	2	111.8325	0.004	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]O)2(COO){3|C<3>}	O(CC[6a]O)(CH3)	111.9505	0.780	2	111.9505	0.608	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]Si)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]Si)(C[6a]C[6a]C)(COO){1|Si<4>,1|C<3>,1|C<4>}	O(CC[6a]O)(CH3)	111.2440	1.284	2	111.2440	1.649	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	110.7520	0.000	1	110.7520	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	118.2570	0.000	1	118.2570	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	110.7242	1.341	4	111.1599	1.361	10	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.9860	0.000	1	111.1599	1.361	10	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CH3)	111.3432	1.145	5	111.1599	1.361	10	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	111.9930	0.000	1	111.9930	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.3713	0.752	3	111.3713	0.566	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	110.4730	0.000	1	110.4730	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO){1|H<1>,6|C<3>}	O(CC[6a]O)(CCHH)	109.3730	0.000	1	109.3730	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO){1|C<2>,6|C<3>}	O(CC[6a]O)(CH3)	112.0615	1.012	2	112.0615	1.024	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){1|C<2>,4|C<3>}	O(CC[6a]O)(CH3)	111.1240	0.000	1	110.4776	1.110	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	109.5370	0.000	1	110.4776	1.110	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){1|S<2>,4|C<3>}	O(CC[6a]O)(CH3)	109.1520	0.000	1	110.4776	1.110	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){5|C<3>}	O(CC[6a]O)(CH3)	111.2875	0.260	2	110.4776	1.110	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	110.9170	0.025	2	110.9170	0.001	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CH3)	109.1890	0.000	1	109.1890	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]Cl)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]Cl)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	110.1520	0.000	1	110.1520	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(COO){4|C<3>}	O(CC[6a]O)(CH3)	111.2450	0.000	1	111.2450	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	110.2220	0.000	1	109.9150	0.188	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){2|C<3>,2|N<2>}	O(CC[6a]O)(CCHH)	109.6080	0.000	1	109.9150	0.188	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|C<4>,4|C<3>}	O(CC[6a]O)(CH3)	111.7450	0.000	1	111.7450	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]N[6a]Cl)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]N[6a]Cl)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	110.4570	0.000	1	110.4570	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.9350	0.000	1	111.9350	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.7460	0.000	1	111.7460	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	113.1770	0.303	2	113.1770	0.092	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.2115	0.471	4	111.4636	0.484	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.4720	0.000	1	111.4636	0.484	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C[5])(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C[5])(COO){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	O(CC[6a]O)(CH3)	111.3160	0.000	1	111.3160	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CCHH)	110.8640	0.000	1	111.9753	0.676	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	112.5660	0.000	1	111.9753	0.676	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	111.8420	0.000	1	111.9753	0.676	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CCHH)	112.6290	0.000	1	111.9753	0.676	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CH3)	111.8010	0.119	2	112.2712	0.291	19	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.2853	0.635	12	112.2712	0.291	19	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.5410	0.000	1	112.2712	0.291	19	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.3963	0.264	4	112.2712	0.291	19	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(COO){1|C<2>,2|C<3>}	O(CC[6a]O)(CCHH)	112.5747	0.794	3	112.5747	0.631	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.1690	0.000	1	112.1690	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CC3)	112.8760	0.000	1	112.8760	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	113.5260	0.225	2	113.5813	0.179	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	113.6034	0.504	5	113.5813	0.179	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	112.5203	1.599	4	112.5278	1.837	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	111.6740	0.000	1	112.5278	1.837	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){3|C<3>}	O(CC[6a]O)(CH3)	113.4120	0.000	1	112.5278	1.837	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.4290	0.000	1	111.4290	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	110.5530	0.153	3	110.5530	0.024	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.6090	0.255	2	111.6090	0.065	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.7320	1.778	2	111.7320	3.160	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	110.6900	0.000	1	110.6900	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	112.2110	1.700	17	112.2110	2.890	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO){2|C<3>}	O(CC[6a]O)(CH3)	113.6970	1.733	5	113.6970	3.005	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]S[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]S[6a]O)(COO){2|C<3>}	O(CC[6a]O)(CH3)	111.5210	0.000	1	111.5210	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]2)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	112.0610	0.000	1	112.0610	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.5920	0.000	1	112.5920	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CH3)	113.7080	0.000	1	113.7080	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CH3)	112.3320	0.000	1	112.3320	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]Cl)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]Cl)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	114.0070	0.000	1	114.0070	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	114.3000	0.000	1	114.3000	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N[6a])(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]N[6a])(C[6a]N[6a]H)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	112.8680	0.339	2	112.8680	0.115	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	116.0755	0.342	2	116.0755	0.117	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	113.9380	0.000	1	113.9380	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	113.7188	0.306	6	113.9586	0.286	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	113.7210	0.000	1	113.9586	0.286	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CH3)	114.7965	0.121	2	113.9586	0.286	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	114.0450	0.000	1	114.0450	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(COO){3|C<3>}	O(CC[6a]O)(CH3)	111.7070	0.158	2	111.7070	0.025	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.3740	0.000	1	112.3740	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	112.6955	1.356	10	112.4719	1.825	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	111.6003	0.597	4	112.4719	1.825	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	111.6410	0.000	1	112.4719	1.825	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	112.4627	2.283	3	112.4719	1.825	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	113.5270	0.426	2	112.4719	1.825	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	113.5960	0.000	1	113.5960	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	113.4750	0.852	3	113.4750	0.726	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	116.5180	0.000	1	116.5180	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	113.8080	1.657	3	114.1478	2.292	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO){2|C<3>}	O(CC[6a]O)(CH3)	115.1670	0.000	1	114.1478	2.292	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CH3)	111.3180	0.000	1	111.3180	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]N)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	114.1390	0.000	1	114.1390	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(COO){2|C<3>}	O(CC[6a]O)(CH3)	110.4370	0.000	1	110.4370	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.4540	0.000	1	112.4540	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CCHH)	112.2760	0.974	2	111.3341	1.120	12	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.2177	0.821	3	111.3341	1.120	12	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){1|N<2>,4|C<3>}	O(CC[6a]O)(CCHH)	110.0410	0.000	1	111.3341	1.120	12	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){1|N<3>,4|C<3>}	O(CC[6a]O)(CCHH)	111.7662	1.133	4	111.3341	1.120	12	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){5|C<3>}	O(CC[6a]O)(CCHH)	110.3490	0.047	2	111.3341	1.120	12	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){1|C<4>,4|C<3>}	O(CC[6a]O)(CH3)	110.2220	0.000	1	111.1128	0.549	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){2|N<3>,3|C<3>}	O(CC[6a]O)(CH3)	110.7910	0.000	1	111.1128	0.549	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(COO){5|C<3>}	O(CC[6a]O)(CH3)	111.7190	0.122	2	111.1128	0.549	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCCH)	112.1830	0.435	4	111.5780	1.972	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCCH)	109.1580	0.000	1	111.5780	1.972	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	111.4920	0.229	2	111.0305	1.588	23	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CCHH)	111.0823	0.843	7	111.0305	1.588	23	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	110.7780	1.583	9	111.0305	1.588	23	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|O<2>,3|C<3>}	O(CC[6a]O)(CCHH)	110.8195	1.415	4	111.0305	1.588	23	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){5|C<3>}	O(CC[6a]O)(CCHH)	112.8620	0.000	1	111.0305	1.588	23	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHO)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHO)	109.3920	0.000	1	109.3920	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]O)(CH3)	114.3720	0.000	1	112.1292	0.873	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	111.5435	0.776	2	112.1292	0.873	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.7200	0.000	1	112.1292	0.873	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	112.2205	0.774	11	112.1292	0.873	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){5|C<3>}	O(CC[6a]O)(CH3)	111.2955	0.054	2	112.1292	0.873	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	112.8530	0.000	1	112.8530	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO){1|Cl<1>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	115.1880	0.000	1	115.1533	0.240	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CCHH)	115.7890	0.000	1	115.1533	0.240	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	115.0192	0.486	5	115.1533	0.240	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	111.7750	0.000	1	111.9613	0.057	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(COO){5|C<3>}	O(CC[6a]O)(CH3)	112.0545	0.250	2	111.9613	0.057	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO){1|C<2>,1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	112.4090	0.000	1	111.4391	0.666	13	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO){1|C<2>,3|C<3>}	O(CC[6a]O)(CCHH)	111.5123	0.831	3	111.4391	0.666	13	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	110.2890	0.000	1	111.4391	0.666	13	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO){1|N<3>,3|C<3>}	O(CC[6a]O)(CCHH)	111.5070	0.000	1	111.4391	0.666	13	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	111.4605	0.510	2	111.4391	0.666	13	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	111.4090	1.008	5	111.4391	0.666	13	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CH3)	111.7899	0.876	9	111.7899	0.768	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(COO){1|C<2>,3|C<3>}	O(CC[6a]O)(CCHH)	112.3240	0.311	2	112.1580	0.131	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	111.8260	0.000	1	112.1580	0.131	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]N)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	113.3830	0.000	1	113.3830	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	111.1560	0.000	1	111.1560	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	110.9523	0.768	3	110.9523	0.590	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)2(COO){7|C<3>}	O(CC[6a]O)(CCHH)	110.2560	0.000	1	110.2560	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]B)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.8935	0.740	2	111.8935	0.548	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,3|O<2>}	O(CC[6a]O)(CH3)	111.1420	0.000	1	111.1420	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]B[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]B[6])(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>,2|O<2>}	O(CC[6a]O)(CH3)	113.5210	0.000	1	113.5210	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]2)(COO){1|Br<1>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	112.4260	0.000	1	112.4260	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	110.3900	0.000	1	110.3900	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(COO){2|Br<1>,1|C<3>}	O(CC[6a]O)(CH3)	110.7080	0.592	7	110.7080	0.351	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCCH)	109.1180	0.000	1	110.6080	4.440	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCCH)	112.0980	0.000	1	110.6080	4.440	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	110.5200	0.000	1	111.0955	0.662	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	111.6710	0.000	1	111.0955	0.662	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	109.9870	0.000	1	111.7993	1.525	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.1130	0.000	1	111.7993	1.525	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	112.5485	0.261	2	111.7993	1.525	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(COO){1|Br<1>,1|C<3>,1|O<2>}	O(CC[6a]O)(CCHH)	111.2451	2.130	7	111.2451	4.537	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	112.2172	4.098	6	112.2172	16.791	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	111.9080	0.000	1	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	111.3195	0.436	2	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	111.3780	0.000	1	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<2>}	O(CC[6a]O)(CCHH)	111.0570	0.000	1	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	111.3260	0.436	2	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|N<3>,1|O<1>}	O(CC[6a]O)(CCHH)	112.0980	0.000	1	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	112.0441	1.368	10	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.0421	1.089	7	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	112.4400	0.000	1	111.8811	1.093	26	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CD3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CD3)	109.9660	0.000	1	109.9660	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	111.7483	0.576	32	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	111.8898	0.886	6	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<2>}	O(CC[6a]O)(CH3)	112.1560	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	112.0105	0.090	2	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	113.1370	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|N<2>,1|N<3>}	O(CC[6a]O)(CH3)	112.8180	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.8940	0.915	28	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(CH3)	111.3580	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CH3)	112.3521	0.579	7	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	111.7943	1.678	3	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,1|O<1>}	O(CC[6a]O)(CH3)	110.5510	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.1489	0.868	8	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|N<2>,1|N<3>,1|O<2>}	O(CC[6a]O)(CH3)	111.9850	0.745	2	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|N<2>,1|N<3>,1|S<2>}	O(CC[6a]O)(CH3)	111.2675	0.791	2	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.3440	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Pd<4>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	111.8150	0.110	2	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|S<2>,2|N<2>}	O(CC[6a]O)(CH3)	112.0990	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CH3)	113.3150	0.000	1	111.9129	0.619	100	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(CH3)	111.8280	0.000	1	111.1707	0.351	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	110.6790	0.000	1	111.1707	0.351	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(COO){3|C<3>}	O(CC[6a]O)(CH3)	111.0050	0.000	1	111.1707	0.351	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	115.3102	1.348	27	115.3508	1.576	33	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCCH)	115.5338	0.763	6	115.3508	1.576	33	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|Br<1>,1|Se<2>,1|N<2>}	O(CC[6a]O)(CCHH)	113.5505	0.654	6	113.7205	1.929	11	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	113.3630	0.000	1	113.7205	1.929	11	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	114.0590	0.000	1	113.7205	1.929	11	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	114.0670	2.861	3	113.7205	1.929	11	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	115.1485	0.499	2	113.8528	2.861	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	112.2220	0.000	1	113.8528	2.861	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	113.0690	0.000	1	113.8528	2.861	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	113.6333	0.822	6	113.8528	2.861	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|Cl<1>,2|C<3>}	O(CC[6a]O)(CH3)	115.8565	0.291	2	113.8528	2.861	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	114.2555	0.021	2	113.8528	2.861	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.6283	3.339	3	113.8528	2.861	17	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CC3)	110.3965	0.060	2	110.3965	0.004	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CCCH)	110.9200	0.000	1	110.9200	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	111.1275	1.005	2	112.1324	0.400	37	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CH3)	112.1898	0.575	35	112.1324	0.400	37	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	112.4470	0.000	1	112.2935	0.047	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	112.1400	0.000	1	112.2935	0.047	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(COO){2|C<3>}	O(CC[6a]O)(CH3)	112.5570	0.000	1	112.5570	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	114.5740	0.000	1	114.5740	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	113.3290	4.032	2	113.3290	16.256	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.4257	1.890	3	112.4257	3.573	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(CCHH)	111.5210	0.000	1	111.5210	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	113.0870	2.360	2	111.1993	1.221	40	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	110.4390	0.618	2	111.1993	1.221	40	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	111.4234	1.102	5	111.1993	1.221	40	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.4040	1.303	4	111.1993	1.221	40	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	110.8200	0.620	3	111.1993	1.221	40	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.6633	0.750	4	111.1993	1.221	40	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){3|C<3>}	O(CC[6a]O)(CH3)	110.9536	0.974	20	111.1993	1.221	40	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[6a]O)(CCCH)	117.0750	0.000	1	117.0750	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]C)(COO){1|Fe<10>,1|C<3>,4|C<4>}	O(CC[6a]O)(CCHH)	110.3900	0.000	1	110.3900	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(COO){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	O(CC[6a]O)(CH3)	111.3550	0.000	1	111.9700	0.756	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>,3|H<1>}	O(CC[6a]O)(CH3)	112.5850	0.000	1	111.9700	0.756	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]O)(COO){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	O(CC[6a]O)(CH3)	111.0250	0.000	1	111.0250	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){1|C<2>,2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	112.6990	0.000	1	112.6532	0.503	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	112.6380	0.868	3	112.6532	0.503	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){1|C<4>,1|O<2>,3|C<3>}	O(CC[6a]O)(CH3)	113.7130	0.000	1	112.4764	0.696	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]O)(CH3)	111.5950	0.092	2	112.4764	0.696	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){2|C<3>,3|O<2>}	O(CC[6a]O)(CH3)	112.8010	0.000	1	112.4764	0.696	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	112.5168	0.768	5	112.4764	0.696	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>,3|O<2>}	O(CC[6a]O)(CH3)	111.4530	0.000	1	111.4530	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C[6])(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	111.2205	1.182	2	111.2205	1.396	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(COO){1|Cl<1>,2|C<3>}	O(CC[6a]O)(CH3)	110.9300	1.127	2	111.6531	1.611	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(CH3)	111.8942	1.313	6	111.6531	1.611	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	111.2385	1.099	12	111.2385	1.208	12	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	111.3113	0.307	3	111.3113	0.094	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	109.9310	0.000	1	113.3780	6.775	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	115.3575	0.588	2	113.3780	6.775	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.8660	0.000	1	113.3780	6.775	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	111.4570	0.484	2	111.4570	0.234	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	110.6697	0.477	3	110.6697	0.228	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(CCCH)	112.0710	0.000	1	112.0710	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	112.4245	1.736	2	112.4245	3.014	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	114.9140	0.000	1	114.9140	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)2(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(CCHH)	111.4317	1.152	6	111.4317	1.327	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)2(COO){1|C<3>,2|F<1>}	O(CC[6a]O)(CH3)	111.5461	1.049	7	111.3601	0.971	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)2(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	110.7090	0.270	2	111.3601	0.971	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CC3)	112.3345	0.619	2	112.3345	0.383	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	112.8175	1.484	2	112.8175	2.203	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	111.4165	0.606	2	111.4165	0.367	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.9320	1.294	2	112.9320	1.674	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(CHHO)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CHHO)	112.2515	0.573	2	112.2515	0.329	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCCH)	113.0610	0.000	1	112.5220	0.304	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	112.3872	0.533	4	112.5220	0.304	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CCHH)	111.2420	0.000	1	112.1248	0.850	43	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	111.9718	0.664	12	112.1248	0.850	43	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CCHH)	112.9095	0.021	2	112.1248	0.850	43	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	112.0868	1.085	24	112.1248	0.850	43	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.7395	0.494	2	112.1248	0.850	43	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	112.5405	0.257	2	112.1248	0.850	43	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	113.2955	0.042	2	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Br<1>,2|C<3>}	O(CC[6a]O)(CH3)	113.2440	1.327	2	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	111.9420	0.414	2	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	111.5771	1.233	7	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.2031	0.883	47	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	111.7238	1.030	6	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	111.3370	1.853	4	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|H<1>,1|N<2>,1|N<3>}	O(CC[6a]O)(CH3)	110.0055	0.975	2	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.6140	0.000	1	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){2|Br<1>,1|C<3>}	O(CC[6a]O)(CH3)	111.9220	0.000	1	112.0512	1.143	74	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CHHO)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CHHO)	112.5410	0.000	1	112.2955	0.193	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CHHO)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|S<4>}	O(CC[6a]O)(CHHO)	112.2137	0.499	3	112.2955	0.193	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CC3)	112.8890	0.000	1	112.8890	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CCCH)	118.9540	0.000	1	116.1870	15.313	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	113.4200	0.000	1	116.1870	15.313	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	113.2435	0.298	2	113.2883	2.945	24	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	113.7555	0.637	2	113.2883	2.945	24	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CCHH)	114.5480	0.861	3	113.2883	2.945	24	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|S<4>}	O(CC[6a]O)(CCHH)	114.2360	0.000	1	113.2883	2.945	24	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	112.8864	2.018	15	113.2883	2.945	24	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(CCHH)	113.7450	0.000	1	113.2883	2.945	24	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.2360	1.771	4	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Br<1>,1|C<3>,1|N<3>}	O(CC[6a]O)(CH3)	115.2990	0.000	2	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|I<1>}	O(CC[6a]O)(CH3)	115.3700	0.000	1	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	112.8605	1.470	15	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	113.5350	0.273	5	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|N<3>,1|O<2>}	O(CC[6a]O)(CH3)	111.9228	1.116	4	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.9657	1.811	19	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(CH3)	113.0160	1.814	2	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CH3)	111.3070	0.000	1	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.8376	2.060	9	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Ir<6>,2|C<3>}	O(CC[6a]O)(CH3)	113.9772	3.148	4	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){3|C<3>}	O(CC[6a]O)(CH3)	113.4810	0.583	4	113.0320	2.948	70	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CC3)	111.2133	0.149	3	111.2133	0.022	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	111.1382	1.761	4	111.1382	3.103	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	110.9680	0.000	1	111.9205	1.255	15	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.9885	1.130	14	111.9205	1.255	15	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){1|C<2>,1|C<3>}	O(CC[6a]O)(CC3)	111.7620	0.000	1	111.7620	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	113.3300	0.000	1	112.0720	0.976	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	111.4680	0.679	3	112.0720	0.976	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	112.6260	0.000	1	112.0720	0.976	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	111.5750	0.000	1	112.2165	0.823	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){1|C<3>,1|N<2>}	O(CC[6a]O)(CH3)	112.8580	0.000	1	112.2165	0.823	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCCH)	112.3309	0.630	8	112.3309	0.396	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	112.0115	0.396	4	112.1822	0.332	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|O<2>}	O(CC[6a]O)(CCHH)	112.1600	0.000	1	112.1822	0.332	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	111.5070	0.000	1	112.1822	0.332	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	112.8725	0.572	2	112.1822	0.332	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.0894	0.446	12	112.0824	0.263	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|S<4>}	O(CC[6a]O)(CH3)	113.5180	0.000	1	112.0824	0.263	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){2|C<3>}	O(CC[6a]O)(CH3)	111.8654	0.264	7	112.0824	0.263	20	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	112.1085	0.180	2	112.8533	1.174	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO){1|C<3>,1|N<2>}	O(CC[6a]O)(CCHH)	113.5195	1.237	4	112.8533	1.174	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO){2|C<3>}	O(CC[6a]O)(CCHH)	112.2655	0.134	2	112.8533	1.174	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.0070	0.000	1	112.0070	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	111.2123	0.570	3	111.3907	0.344	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	111.9260	0.000	1	111.3907	0.344	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	110.4070	0.000	1	110.4070	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	112.6000	0.000	1	112.6000	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.4155	0.542	2	112.4155	0.294	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CC3)	111.6860	0.000	1	111.9471	0.247	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CC3)	111.9174	0.557	5	111.9471	0.247	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CC3)	112.3570	0.000	1	111.9471	0.247	7	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CCCH)	113.7380	0.000	1	111.9089	0.936	199	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	111.9482	0.979	173	111.9089	0.936	199	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(CCCH)	111.5818	0.818	19	111.9089	0.936	199	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CCCH)	112.2250	0.000	1	111.9089	0.936	199	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|H<1>}	O(CC[6a]O)(CCCH)	111.5740	0.388	4	111.9089	0.936	199	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(CCCH)	110.5170	0.000	1	111.9089	0.936	199	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	111.4557	0.205	3	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<2>,1|C<3>,1|O<2>}	O(CC[6a]O)(CCHH)	113.0910	0.000	1	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|C<3>}	O(CC[6a]O)(CCHH)	112.1744	0.671	16	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CCHH)	112.4831	0.841	9	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|I<1>}	O(CC[6a]O)(CCHH)	112.3320	0.949	3	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CCHH)	112.9837	1.249	3	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	112.5426	1.069	20	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CCHH)	112.2483	1.006	3	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<2>}	O(CC[6a]O)(CCHH)	113.0470	0.106	2	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(CCHH)	112.5483	0.738	3	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	112.2201	0.839	326	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(CCHH)	112.0745	0.814	39	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CCHH)	112.3546	1.086	25	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CCHH)	112.5430	0.556	4	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	112.0450	0.925	2	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	112.4310	0.480	15	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|C<3>}	O(CC[6a]O)(CCHH)	111.8704	0.878	5	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|H<1>}	O(CC[6a]O)(CCHH)	111.9960	0.412	9	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|N<3>}	O(CC[6a]O)(CCHH)	111.7370	0.000	1	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	112.3223	1.083	10	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CCHH)	112.3535	0.043	2	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Cl<1>,1|C<3>}	O(CC[6a]O)(CCHH)	111.5080	0.000	1	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){3|C<3>}	O(CC[6a]O)(CCHH)	111.9461	0.906	24	112.2269	0.721	526	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHO)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHO)	112.4410	0.000	1	112.4410	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|B<3>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.2350	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|B<3>,2|C<3>}	O(CC[6a]O)(CH3)	112.2470	0.214	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.2496	0.692	22	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	112.1478	0.445	12	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]O)(CH3)	113.5900	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]O)(CH3)	111.9800	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|I<1>}	O(CC[6a]O)(CH3)	111.3912	1.061	4	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]O)(CH3)	111.8974	0.790	7	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	112.2844	0.624	28	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<4>}	O(CC[6a]O)(CH3)	112.4230	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	112.6321	0.686	19	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[6a]O)(CH3)	111.8390	0.219	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|S<3>}	O(CC[6a]O)(CH3)	112.0660	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|N<3>,1|O<2>}	O(CC[6a]O)(CH3)	112.2620	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<2>}	O(CC[6a]O)(CH3)	112.4295	0.015	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(CH3)	111.9245	0.381	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.2899	0.716	389	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6a]O)(CH3)	111.6455	0.469	6	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CH3)	112.2540	0.563	30	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	112.3422	0.772	12	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.3813	0.326	9	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|I<1>,2|C<3>}	O(CC[6a]O)(CH3)	111.4165	0.943	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Ir<8>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	113.7390	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|C<3>}	O(CC[6a]O)(CH3)	111.7665	0.241	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|H<1>}	O(CC[6a]O)(CH3)	111.5497	0.064	3	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	112.4885	0.776	28	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	112.3960	0.530	34	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Rh<8>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	113.9860	0.000	1	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Ru<6>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.2980	0.181	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Br<1>,1|C<3>}	O(CC[6a]O)(CH3)	111.8290	0.082	2	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){3|C<3>}	O(CC[6a]O)(CH3)	112.1634	1.116	37	112.2824	0.528	664	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CHHO)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CHHO)	111.4680	0.000	1	111.4680	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]I)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]I)2(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CCHH)	110.9693	1.160	4	110.9693	1.345	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]I)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]I)2(COO){1|N<3>,2|C<3>}	O(CC[6a]O)(CH3)	110.9688	1.000	4	110.9688	1.001	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	111.5600	0.000	1	111.5600	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(COO){1|C<2>,1|C<3>}	O(CC[6a]O)(CCHH)	115.1990	0.324	2	115.1990	0.105	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	109.9570	0.853	2	109.7708	0.317	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)2(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	109.5845	0.291	2	109.7708	0.317	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	113.8496	1.247	8	113.8496	1.555	8	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(COO){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O(CC[6a]O)(CH3)	112.5190	0.007	2	112.5190	0.000	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[6a]O)(CC3)	110.4330	0.158	2	110.4330	0.025	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	111.4900	0.000	1	111.4900	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CH3)	111.2170	0.000	1	111.2170	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]O)(CCCH)	113.7480	0.996	2	113.7480	0.991	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6a]O)(CCHH)	112.5435	0.831	2	112.5435	0.690	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[5,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[5,6a]H)(COO){1|C<4>,3|C<3>}	O(CC[6a]O)(CCHH)	112.0740	0.000	1	112.0740	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6,6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6,6a]C)(COO){1|C<4>,3|C<3>}	O(CC[6a]O)(CCHH)	111.3360	0.000	1	111.3360	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	111.8937	0.177	3	111.8937	0.031	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	112.2380	0.000	1	112.2380	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(COO){1|F<1>,5|C<3>}	O(CC[6a]O)(CCHH)	111.0630	0.000	1	110.5370	0.553	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(COO){6|C<3>}	O(CC[6a]O)(CCHH)	110.0110	0.000	1	110.5370	0.553	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CH3)	109.6750	0.000	1	109.6750	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[6a]O)(CCHH)	110.0050	0.000	1	110.9260	1.696	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){1|N<2>,3|C<3>}	O(CC[6a]O)(CCHH)	111.8470	0.000	1	110.9260	1.696	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[6a]O)(CH3)	111.2927	0.552	4	111.2927	0.305	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(COO){1|S<2>,3|C<3>}	O(CC[6a]O)(CCHH)	112.4100	0.048	2	112.4100	0.002	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[5a,6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[5a,6a]C)(COO){1|N<2>,3|C<3>}	O(CC[6a]O)(CCHH)	110.6390	0.000	1	110.6390	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	110.6520	0.000	1	110.6520	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C)(COO){3|C<3>}	O(CC[6a]O)(CH3)	110.2330	0.000	1	110.2330	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO){3|C<3>}	O(CC[6a]O)(CCHH)	111.3920	0.000	1	111.3920	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(COO){1|C<3>,1|C<4>}	O(CC[6a]O)(CCHH)	116.3050	0.000	1	112.3165	7.633	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CCHH)	110.9870	0.919	3	112.3165	7.633	4	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	115.4365	0.264	2	115.4365	0.070	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]S)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]S)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	113.3220	0.000	1	113.3220	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,2|O<2>}	O(CC[6a]O)(CCHH)	113.8832	2.691	5	113.8832	7.239	5	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	113.6150	0.000	1	112.3476	3.723	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	116.2530	0.000	1	112.3476	3.723	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,2|C<4>}	O(CC[6a]O)(CH3)	110.6410	0.318	2	112.3476	3.723	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.9956	1.263	5	112.3476	3.723	9	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(COO){4|C<3>}	O(CC[6a]O)(CH3)	111.6130	0.000	1	111.6130	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]2)(COO){1|H<1>,5|C<3>}	O(CC[6a]O)(CCHH)	112.2520	0.000	1	112.2520	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6a]O)(CCHH)	110.9190	0.000	1	110.9190	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.9120	0.000	1	111.9120	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	113.3360	0.000	1	112.0650	1.439	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(COO){1|C<4>,2|C<3>}	O(CC[6a]O)(CH3)	111.4295	0.674	2	112.0650	1.439	3	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[5a,6a]C)(C[6a]N[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[5a,6a]C)(C[6a]N[6a]H)(COO){1|C<3>,1|N<2>}	O(CC[6a]O)(CCHH)	110.8950	0.000	1	110.8950	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]N[6a]C)(COO){4|C<3>}	O(CC[6a]O)(CCHH)	110.5710	0.000	1	110.5710	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(CH3)	112.0790	0.000	1	112.0790	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(COO){2|C<3>}	O(CC[6a]O)(CH3)	112.1380	0.000	1	112.1380	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]Br)(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]Br)(C[6a]C[6a]C)(COO){1|C<3>,1|O<2>}	O(CC[6a]O)(CCHH)	110.4020	2.134	6	110.4020	4.552	6	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(COO){1|C<3>}	O(CC[6a]O)(CCHH)	114.0130	0.000	1	114.0130	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(COO){1|Br<1>,1|C<3>}	O(CC[6a]O)(CH3)	114.5010	0.786	2	114.5010	0.618	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(COO){1|C<3>}	O(CC[6a]O)(CH3)	111.5960	0.000	1	111.5960	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,1|H<1>}	O(CC[6a]O)(CCHH)	112.4600	1.930	2	112.4600	3.726	2	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]N)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]N[6a]N)2(COO){1|C<3>}	O(CC[6a]O)(CCHH)	114.0010	0.000	1	114.0010	0.000	1	112.2147	1.419	2700	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(OP)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(PBCC)	C(C[6a]C[6a]2)(OP)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(PBCC)	112.7620	0.000	1	112.7620	0.000	1	112.7620	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]O)(SiSiCC)	C(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(SiSiCC)	113.8250	0.122	2	113.8250	0.015	2	113.8250	0.015	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(COO){1|O<1>,4|C<3>}	O(CC[6a]O)(CCHH)	112.1180	0.000	1	112.1180	0.000	1	111.2565	0.512	4	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(COO){1|H<1>,1|O<1>,3|C<3>}	O(CC[6a]O)(CCHH)	110.3900	0.000	1	110.3900	0.000	1	111.2565	0.512	4	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	C[6a]-3:N[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](C[6a]N[6a]H)(N[6a]C[6a]H)(COO){1|C<3>,1|O<1>}	O(CC[6a]O)(CH3)	111.2590	0.209	2	111.2590	0.044	2	111.2565	0.512	4	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]N[5a,6a]C[6a])(OC)(O)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a,6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]N[5a,6a]C[6a])(OC)(O)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a,6a]H)(COO){5|C<3>}	O(CC[6a]O)(CH3)	111.7590	0.000	1	111.7590	0.000	1	111.7590	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]N[6,6a]C[6a])(OC)(O)	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a,6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]N[6,6a]C[6a])(OC)(O)	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a,6a]C)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(CH3)	111.2210	0.000	1	111.2210	0.000	1	111.2210	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(COO){1|O<1>,4|C<3>}	O(CC[6a]O)(CH3)	110.4140	0.000	1	110.4140	0.000	1	111.1460	1.072	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:O-1:	N[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]B[6a]C)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]B[6a]C)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(CH3)	111.8780	0.000	1	111.8780	0.000	1	111.1460	1.072	2	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	3:4:	C[6a]-3:O-2:S-1:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OC)(S)	C[6a](C[6a]C[6a]H)2(COS)	O(CC[6a]S)(CCHH)	C(C[6a]C[6a]2)(OC)(S)	C[6a](C[6a]C[6a]H)2(COS){1|C<3>,2|H<1>}	O(CC[6a]S)(CCHH)	111.1440	0.000	1	111.1440	0.000	1	111.1440	0.000	1	112.1939	1.548	2973	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OB)(H)	C[6a](C[6a]C[6a]H)2(CHO)	O(BC[6a]2C)(CC[6a]H)	C(C[6a]C[6a]2)(OB)(H)	C[6a](C[6a]C[6a]H)2(CHO){1|C<3>,2|H<1>}	O(BC[6a]2C)(CC[6a]H)	119.4770	0.000	1	119.4770	0.000	1	120.8985	4.041	2	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OB)(H)	C[6a](C[6a]C[6a]H)2(CHO)	O(BC[6a]3)(CC[6a]H)	C(C[6a]C[6a]2)(OB)(H)	C[6a](C[6a]C[6a]H)2(CHO){1|C<3>,2|H<1>}	O(BC[6a]3)(CC[6a]H)	122.3200	0.000	1	122.3200	0.000	1	120.8985	4.041	2	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHO)	O(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(OC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHO){1|C<3>,2|C<4>}	O(CC[6a]HH)(CC[6a]H)	115.4270	0.000	1	115.4270	0.000	1	115.4270	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CHO)	O(C[5]C[5]2H)(CC[6a]H)	C(C[6a]C[6a]2)(OC[5])(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CHO){1|C<3>,2|H<1>}	O(C[5]C[5]2H)(CC[6a]H)	108.6180	0.000	1	108.6180	0.000	1	108.6180	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]HH)(CC[6a]O)	111.6850	0.000	1	111.6850	0.000	1	111.6850	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6,6a]C[6a])(OC)(O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>,2|H<1>}	O(CC[6]HH)(CC[6a]O)	111.8190	0.000	1	111.8190	0.000	1	111.8190	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(CC[6a]HH)(CC[6a]O)	112.3087	0.078	3	112.3087	0.006	3	112.3087	0.006	3	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C[3x6]-4:C-3:	C(C[6a]C[6a,6a]2)(OC[3x6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(C[3x6]C[6,6]3)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC[3x6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(C[3x6]C[6,6]3)(CC[6a]O)	109.5940	0.000	1	109.5940	0.000	1	109.5940	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a,6a]2)(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(C[6]C[6]2C)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(C[6]C[6]2C)(CC[6a]O)	110.7050	0.000	1	110.7050	0.000	1	110.5537	0.204	3	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a,6a]2)(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	110.4780	0.611	2	110.4780	0.373	2	110.5537	0.204	3	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]HH)(CC[6a]O)	112.0440	0.000	1	112.0440	0.000	1	111.0602	0.543	5	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]CH)(CC[6a]O)	111.2520	0.000	1	111.2520	0.000	1	111.0602	0.543	5	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]HH)(CC[6a]O)	111.0070	0.140	2	111.0070	0.020	2	111.0602	0.543	5	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(COO)	O(CC[6a]HP)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(COO){1|H<1>,3|C<3>}	O(CC[6a]HP)(CC[6a]O)	109.9910	0.000	1	109.9910	0.000	1	111.0602	0.543	5	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO)	O(C[6]C[5,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6]C[5,6]C[6]H)(CC[6a]O)	113.0393	2.433	3	113.0393	5.921	3	111.7421	2.949	8	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(C[6]C[5,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6]C[5,6]C[6]H)(CC[6a]O)	111.0680	0.000	1	111.0680	0.000	1	111.7421	2.949	8	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	110.7573	0.400	3	110.7573	0.160	3	111.7421	2.949	8	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC[6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	111.4790	0.000	1	111.4790	0.000	1	111.7421	2.949	8	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(BC[6a]OO)(CC[6a]O)	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(BC[6a]OO)(CC[6a]O)	119.5087	0.298	4	119.5087	0.089	4	115.6161	9.896	11	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(BC[6a]2N)(CC[6a]O)	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(BC[6a]2N)(CC[6a]O)	114.2140	0.000	1	114.2140	0.000	1	115.6161	9.896	11	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(BC[6a]2N[6])(CC[6a]O)	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(BC[6a]2N[6])(CC[6a]O)	112.7760	0.000	1	112.7760	0.000	1	115.6161	9.896	11	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(BC[6a]3)(CC[6a]O)	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(BC[6a]3)(CC[6a]O)	113.4670	1.038	3	113.4670	1.077	3	115.6161	9.896	11	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(BN[6]CC)(CC[6a]O)	C(C[6a]C[6a]2)(OB)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(BN[6]CC)(CC[6a]O)	113.1755	0.351	2	113.1755	0.124	2	115.6161	9.896	11	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B[3x6]-4:C-3:	C(C[6a]C[6a]2)(OB[3x6])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(B[3x6]N[5a,6,6]3)(CC[6a]O)	C(C[6a]C[6a]2)(OB[3x6])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(B[3x6]N[5a,6,6]3)(CC[6a]O)	113.1340	0.000	1	113.1340	0.000	1	113.1340	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B[5]-4:C-3:	C(C[6a]C[6a]2)(OB[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(B[5]N[5,6]N[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OB[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(B[5]N[5,6]N[5]H)(CC[6a]O)	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	B[6]-4:C-3:	C(C[6a]C[6a]2)(OB[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(B[6]N[6]2F)(CC[6a]O)	C(C[6a]C[6a]2)(OB[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(B[6]N[6]2F)(CC[6a]O)	112.9330	0.000	1	112.9330	0.000	1	112.9330	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]Br)(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5,6a]Br)(C[6a]C[6a]H)(COO){1|C<3>,2|O<2>}	O(CC[6a]HH)(CC[6a]O)	112.2020	0.000	1	112.2020	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]HH)(CC[6a]O)	113.0930	0.000	1	113.0930	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[5]HH)(CC[6a]O)	111.7160	0.000	1	111.7160	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]CH)(CC[6a]O)	114.3920	0.000	1	114.3920	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]HH)(CC[6a]O)	111.2170	1.669	4	111.2170	2.784	4	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]CH)(CC[6a]O)	111.6990	0.000	1	111.6990	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>}	O(CC[6a]CH)(CC[6a]O)	118.2020	0.000	1	118.2020	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]CH)(CC[6a]O)	119.6227	0.443	4	115.4665	27.893	10	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(CC[6a]CH)(CC[6a]O)	112.6957	5.202	6	115.4665	27.893	10	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[6a]HH)(CC[6a]O)	111.1192	1.471	4	111.1192	2.163	4	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[5]HH)(CC[6a]O)	111.3930	0.000	2	111.3930	0.000	2	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[6]HH)(CC[6a]O)	122.3530	0.000	1	122.3530	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]2H)(CC[6a]O)	111.7867	0.636	6	111.7867	0.405	6	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]CH)(CC[6a]O)	111.7065	0.292	2	112.2917	1.070	3	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]CH)(CC[6a]O)	113.4620	0.000	1	112.2917	1.070	3	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.7997	1.088	27	112.7005	1.155	44	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.5429	1.067	17	112.7005	1.155	44	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[5]HH)(CC[6a]O)	114.8690	0.000	1	114.8690	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]HH)(CC[6a]O)	111.5580	0.000	1	111.5580	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[5]HH)(CC[6a]O)	111.5380	0.000	1	111.5380	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(CC[5a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[5a]HH)(CC[6a]O)	111.0265	0.394	2	111.0265	0.155	2	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(CC[5]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,2|F<1>}	O(CC[5]CH)(CC[6a]O)	112.9180	0.000	1	112.9180	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[3]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[3]2H)(CC[6a]O)	110.2310	0.000	1	110.2310	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[3x4,3x6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[3x4,3x6]HH)(CC[6a]O)	111.0460	0.000	1	111.0460	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[3x6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[3x6]HH)(CC[6a]O)	112.4150	0.441	2	112.4150	0.195	2	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6,6]C[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6,6]C[6a]H)(CC[6a]O)	110.2740	0.000	1	110.2740	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6]HH)(CC[6a]O)	109.9770	0.303	2	109.9770	0.092	2	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]CH)(CC[6a]O)	123.1160	0.000	1	123.1160	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.0164	0.599	7	112.0164	0.358	7	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]CH)(CC[6a]O)	118.2145	0.394	2	118.2145	0.155	2	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.6920	0.000	1	113.6198	0.546	6	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	113.8054	0.651	5	113.6198	0.546	6	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.4760	0.000	1	112.4760	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[5]2H)(CC[6a]O)	111.5200	0.000	1	111.5200	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[5a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]HH)(CC[6a]O)	113.0370	0.000	1	113.0370	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]CH)(CC[6a]O)	111.0610	0.000	1	111.0610	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.9880	0.000	1	112.1413	2.065	3	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){2|C<3>}	O(CC[6a]HH)(CC[6a]O)	111.7180	1.748	2	112.1413	2.065	3	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3,5,6]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[3,5,6]CH)(CC[6a]O)	111.4210	0.000	1	111.4210	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3,5]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[3,5]CH)(CC[6a]O)	110.6750	0.000	1	110.6750	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3,5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[3,5]HH)(CC[6a]O)	112.0980	0.000	1	112.0980	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3,6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[3,6]HH)(CC[6a]O)	112.8043	0.221	3	112.8043	0.049	3	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[3]2H)(CC[6a]O)	111.6010	0.000	1	111.6010	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[3]CH)(CC[6a]O)	111.3430	0.532	4	111.3732	0.217	5	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[3]CH)(CC[6a]O)	111.4940	0.000	1	111.3732	0.217	5	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[3]C[6]H)(CC[6a]O)	111.5890	0.000	1	111.5890	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[3]HH)(CC[6a]O)	112.3050	0.610	10	112.1057	0.545	15	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[3]HH)(CC[6a]O)	111.7070	0.879	5	112.1057	0.545	15	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[3x4,3x6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[3x4,3x6]HH)(CC[6a]O)	112.7410	0.000	1	112.7410	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[4,5,6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[4,5,6]HH)(CC[6a]O)	111.6090	0.000	1	111.6090	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[4,5]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[4,5]CH)(CC[6a]O)	110.5860	0.000	1	110.5860	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[4]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[4]CH)(CC[6a]O)	111.9210	0.452	4	111.9210	0.204	4	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[4]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[4]HH)(CC[6a]O)	112.0347	0.447	7	112.0347	0.200	7	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5,5,6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5,5,6]HH)(CC[6a]O)	111.0760	0.000	1	111.0760	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5,5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5,5]HH)(CC[6a]O)	111.5990	0.000	1	111.5990	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5,6]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5,6]CH)(CC[6a]O)	110.2650	0.448	2	110.2650	0.201	2	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5,6]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5,6]C[5]H)(CC[6a]O)	111.5520	0.000	1	111.5520	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5,6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5,6]HH)(CC[6a]O)	112.2096	1.184	5	112.1238	1.166	6	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5,6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[5,6]HH)(CC[6a]O)	111.6950	0.000	1	112.1238	1.166	6	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5]2H)(CC[6a]O)	112.8180	0.919	2	112.8180	0.845	2	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5]CH)(CC[6a]O)	110.5060	0.000	1	111.8194	0.447	20	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5]CH)(CC[6a]O)	111.9301	0.599	18	111.8194	0.447	20	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|H<1>}	O(CC[5]CH)(CC[6a]O)	111.1400	0.000	1	111.8194	0.447	20	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5]C[6]H)(CC[6a]O)	110.5250	0.000	1	110.5250	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Br<1>,1|C<3>,1|H<1>}	O(CC[5]HH)(CC[6a]O)	112.9140	0.000	1	112.0408	0.795	87	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5]HH)(CC[6a]O)	112.0480	0.909	75	112.0408	0.795	87	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[5]HH)(CC[6a]O)	111.8303	0.787	10	112.0408	0.795	87	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[5]HH)(CC[6a]O)	112.7280	0.000	1	112.0408	0.795	87	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5a]2C[6a])(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5a]2C[6a])(CC[6a]O)	112.3250	0.857	3	112.3250	0.735	3	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5a]CH)(CC[6a]O)	111.5632	1.528	4	111.2760	2.163	5	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[5a]CH)(CC[6a]O)	110.1270	0.000	1	111.2760	2.163	5	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[5a]HH)(CC[6a]O)	111.9841	0.743	7	112.2152	0.845	10	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[5a]HH)(CC[6a]O)	111.3350	0.000	1	112.2152	0.845	10	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[5a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[5a]HH)(CC[6a]O)	113.4640	0.161	2	112.2152	0.845	10	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6,6]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6,6]CH)(CC[6a]O)	111.2110	0.000	1	111.2110	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6,6]C[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6,6]C[6a]H)(CC[6a]O)	112.6450	0.000	1	112.6450	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6,6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6,6]HH)(CC[6a]O)	111.7523	1.079	4	111.7523	1.164	4	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6]2C)(CC[6a]O)	111.5470	0.000	1	111.5470	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6]2H)(CC[6a]O)	111.1755	0.764	12	111.1755	0.584	12	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]CC)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6]CC)(CC[6a]O)	110.5380	0.000	1	110.5380	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6]CH)(CC[6a]O)	112.2333	0.876	6	111.8947	0.847	11	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6]CH)(CC[6a]O)	111.4884	0.883	5	111.8947	0.847	11	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6]HH)(CC[6a]O)	112.0718	1.435	50	111.9305	1.870	63	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6]HH)(CC[6a]O)	111.5727	0.432	8	111.9305	1.870	63	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[6]HH)(CC[6a]O)	110.5618	0.924	4	111.9305	1.870	63	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){2|Br<1>,1|C<3>}	O(CC[6]HH)(CC[6a]O)	113.2030	0.000	1	111.9305	1.870	63	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]2H)(CC[6a]O)	111.6670	0.597	7	111.6670	0.356	7	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]3)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]3)(CC[6a]O)	111.2050	0.000	1	111.2050	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]CC)(CC[6a]O)	110.7470	0.813	7	110.9680	0.957	8	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]CC)(CC[6a]O)	112.5150	0.000	1	110.9680	0.957	8	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CF)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]CF)(CC[6a]O)	112.0170	0.000	1	112.0170	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]CH)(CC[6a]O)	111.5016	0.689	20	111.3126	0.628	31	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6a]CH)(CC[6a]O)	111.3520	0.955	5	111.3126	0.628	31	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]CH)(CC[6a]O)	110.9145	0.852	2	111.3126	0.628	31	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[6a]CH)(CC[6a]O)	111.0185	0.289	2	111.3126	0.628	31	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|H<1>}	O(CC[6a]CH)(CC[6a]O)	110.0170	0.890	2	111.3126	0.628	31	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]C[5]H)(CC[6a]O)	111.0508	0.108	5	111.0508	0.012	5	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]C[6]H)(CC[6a]O)	111.7837	0.410	3	111.7837	0.168	3	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]HH)(CC[6a]O)	111.7050	0.506	2	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]HH)(CC[6a]O)	113.3410	0.000	1	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(CC[6a]HH)(CC[6a]O)	112.2180	0.662	6	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.3049	0.981	18	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(CC[6a]HH)(CC[6a]O)	111.4530	0.000	1	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(CC[6a]HH)(CC[6a]O)	112.1357	0.173	3	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|H<1>,2|C<3>}	O(CC[6a]HH)(CC[6a]O)	112.4155	0.908	4	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<2>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	112.4017	0.568	3	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|N<3>,2|C<3>}	O(CC[6a]HH)(CC[6a]O)	112.3170	0.000	1	112.2716	0.649	39	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]HP)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]HP)(CC[6a]O)	110.9840	0.000	1	110.9840	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(CN[5a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CN[5a]HH)(CC[6a]O)	110.9400	0.000	1	110.9400	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]O)	110.7880	0.000	1	110.7880	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[6a]CH)(CC[6a]O)	109.4100	0.000	1	109.4100	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,2|H<1>}	O(CC[6a]CH)(CC[6a]O)	109.3190	0.000	1	109.3190	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]HH)(CC[6a]O)	116.0390	0.000	1	116.0390	0.000	1	112.0930	2.594	492	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[3,5]-4:C-3:	C(C[6a]C[6a]2)(OC[3,5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	C(C[6a]C[6a]2)(OC[3,5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[3,5]C[3,5]2C[3])(CC[6a]O)	111.6980	0.733	2	111.6980	0.537	2	111.6980	0.537	2	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[3]-4:C-3:	C(C[6a]C[6a]2)(OC[3])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(C[3]C[3]3)(CC[6a]O)	C(C[6a]C[6a]2)(OC[3])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[3]C[3]3)(CC[6a]O)	110.0335	0.276	2	110.0335	0.076	2	111.3868	2.513	4	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[3]-4:C-3:	C(C[6a]C[6a]2)(OC[3])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[3]C[3,6]C[3]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[3])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[3]C[3,6]C[3]H)(CC[6a]O)	112.4790	0.000	1	112.4790	0.000	1	111.3868	2.513	4	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[3]-4:C-3:	C(C[6a]C[6a]2)(OC[3])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[3]C[3]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[3])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[3]C[3]2H)(CC[6a]O)	113.0010	0.000	1	113.0010	0.000	1	111.3868	2.513	4	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[3x5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[3x5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[3x5,6]C[3x5,6]C[5,5,6]C[5,5])(CC[6a]O)	C(C[6a]C[6a]2)(OC[3x5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[3x5,6]C[3x5,6]C[5,5,6]C[5,5])(CC[6a]O)	112.5780	0.000	1	112.5780	0.000	1	112.5780	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[4]C[4]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[4]C[4]2H)(CC[6a]O)	110.8930	0.235	2	110.8930	0.055	2	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO)	O(C[4]C[4,6]C[4]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(C[4]C[4,6]C[4]H)(CC[6a]O)	114.7870	0.000	1	114.7870	0.000	1	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[4]C[4,6]C[4]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[4]C[4,6]C[4]H)(CC[6a]O)	111.6625	0.448	2	111.6625	0.200	2	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[4]C[4,6]C[5a]C[4])(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[4]C[4,6]C[5a]C[4])(CC[6a]O)	111.0440	0.000	1	111.0440	0.000	1	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[4]C[4,6]C[6a]C[4])(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[4]C[4,6]C[6a]C[4])(CC[6a]O)	111.3889	0.721	9	111.3889	0.519	9	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[4]C[4]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[4]C[4]2C)(CC[6a]O)	112.0330	0.000	1	112.0330	0.000	1	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[4]C[4]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[4]C[4]2H)(CC[6a]O)	112.2550	0.677	4	112.0070	0.651	5	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[4]C[4]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[4]C[4]2H)(CC[6a]O)	111.0150	0.000	1	112.0070	0.651	5	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[4]-4:C-3:	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[4]C[6a]C[4]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[4])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[4]C[6a]C[4]2)(CC[6a]O)	110.7875	0.325	2	110.7875	0.105	2	111.6124	0.969	23	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,5,6]C[3x5,6]C[5,5,6]C[5])(CC[6a]O)	110.9780	0.000	1	110.9780	0.000	1	110.9780	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,5]-4:C-3:	C(C[6a]C[6a]2)(OC[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,5]C[5,5,6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,5]C[5,5,6]2H)(CC[6a]O)	111.8610	0.566	5	111.8610	0.320	5	111.7036	0.444	7	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,5]-4:C-3:	C(C[6a]C[6a]2)(OC[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,5]C[5,5]2O[5])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,5]C[5,5]2O[5])(CC[6a]O)	110.6210	0.000	1	110.6210	0.000	1	111.7036	0.444	7	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,5]-4:C-3:	C(C[6a]C[6a]2)(OC[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,5]C[5,5]C[5]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[5,5]C[5,5]C[5]2)(CC[6a]O)	111.9990	0.000	1	111.9990	0.000	1	111.7036	0.444	7	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6,6])(O)	C[6a](C[6a]C[6a]C)2(COO)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6,6])(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	111.1275	0.069	4	111.1275	0.005	4	111.6663	0.700	6	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(CC[6a]O)	112.7440	0.000	2	112.7440	0.000	2	111.6663	0.700	6	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)	112.1620	0.000	1	112.1620	0.000	1	111.1885	0.981	17	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,6]C[3x5,6]C[5,5,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[5,6]C[3x5,6]C[5,5,6]H)(CC[6a]O)	110.9000	0.000	1	110.9000	0.000	1	111.1885	0.981	17	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,6]C[5,5,6]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,6]C[5,5,6]2C)(CC[6a]O)	111.0620	0.000	1	111.0620	0.000	1	111.1885	0.981	17	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)	112.3012	0.399	5	112.3012	0.159	5	111.1885	0.981	17	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,6]C[5,6,6]C[5,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,6]C[5,6,6]C[5,6]H)(CC[6a]O)	110.5012	0.844	5	110.5012	0.713	5	111.1885	0.981	17	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)	110.6807	0.491	3	110.6807	0.241	3	111.1885	0.981	17	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5,6]-4:C-3:	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5,6]C[6,6a]C[5,6]C[5])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[5,6]C[6,6a]C[5,6]C[5])(CC[6a]O)	110.0260	0.000	1	110.0260	0.000	1	111.1885	0.981	17	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO)	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	111.8430	0.000	1	111.8430	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(C[5]C[5,6a]C[6a]O[5])(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6a]C[6a]O[5])(CC[6a]O)	110.2610	0.000	1	110.2610	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)2(COO)	O(C[5]C[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5]2H)(CC[6a]O)	110.2830	0.000	2	110.2830	0.000	2	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)2(COO)	O(C[5]C[5]N[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5]N[5]H)(CC[6a]O)	109.8257	0.681	3	109.8257	0.463	3	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(C[5]C[5,5]N[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[5]C[5,5]N[5]H)(CC[6a]O)	110.8290	0.000	1	110.8290	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO)	O(C[5]C[5]O[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[5]C[5]O[5]H)(CC[6a]O)	109.7390	0.173	2	109.7390	0.030	2	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(C[5]C[5]N[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	O(C[5]C[5]N[5]H)(CC[6a]O)	110.2830	0.000	1	110.2830	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(C[5]C[5,5]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(C[5]C[5,5]C[5]H)(CC[6a]O)	111.6880	0.000	1	111.6880	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO)	O(C[5]C[5,6a]O[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(COO){1|C<3>,1|H<1>}	O(C[5]C[5,6a]O[5]H)(CC[6a]O)	113.2040	0.000	1	113.2040	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[3,5]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[3,5]C[5]H)(CC[6a]O)	111.6970	0.000	1	111.6970	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[4,5,5]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[4,5,5]C[5]H)(CC[6a]O)	111.6304	0.566	5	111.6304	0.321	5	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[4,5,6]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[4,5,6]C[5]H)(CC[6a]O)	109.9645	0.279	2	109.9645	0.078	2	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,5,6]C[5,6a]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,5,6]C[5,6a]H)(CC[6a]O)	110.5800	0.000	1	110.5800	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,5,6]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,5,6]C[5]H)(CC[6a]O)	112.3633	0.245	3	112.3633	0.060	3	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,5]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,5]C[5]H)(CC[6a]O)	112.0048	0.782	13	111.9360	0.564	15	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,5]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(C[5]C[5,5]C[5]H)(CC[6a]O)	111.7060	0.000	1	111.9360	0.564	15	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,5]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(C[5]C[5,5]C[5]H)(CC[6a]O)	111.2720	0.000	1	111.9360	0.564	15	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,5]O[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,5]O[5]H)(CC[6a]O)	111.4545	0.292	2	111.4545	0.085	2	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6,6]C[5,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6,6]C[5,6]H)(CC[6a]O)	112.3090	0.000	1	112.3090	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6,6]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[5]C[5,6,6]C[5]H)(CC[6a]O)	111.3940	0.000	1	111.3940	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6]C[5]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6]C[5]C)(CC[6a]O)	110.9690	0.000	1	110.9690	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6]C[5]H)(CC[6a]O)	111.8573	1.007	15	111.8573	1.013	15	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6a]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6a]2C)(CC[6a]O)	110.8970	0.000	1	110.8970	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	111.7008	0.774	6	111.7023	0.499	7	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(C[5]C[5,6a]C[5]C)(CC[6a]O)	111.7110	0.000	1	111.7023	0.499	7	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5,6a]C[5]H)(CC[6a]O)	111.8262	0.778	5	111.8262	0.606	5	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5]2C)(CC[6a]O)	111.0140	0.000	2	111.0110	0.000	3	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[5]C[5]2C)(CC[6a]O)	111.0050	0.000	1	111.0110	0.000	3	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5]2H)(CC[6a]O)	111.8512	0.906	80	111.8467	0.794	88	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[5]C[5]2H)(CC[6a]O)	111.6002	0.687	6	111.8467	0.794	88	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(C[5]C[5]2H)(CC[6a]O)	113.0890	0.000	1	111.8467	0.794	88	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){2|Br<1>,1|C<3>}	O(C[5]C[5]2H)(CC[6a]O)	111.7240	0.000	1	111.8467	0.794	88	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]2Si)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[5]C[5]2Si)(CC[6a]O)	110.6080	0.000	1	110.6080	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]O[5]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5]O[5]C)(CC[6a]O)	111.5870	0.000	1	111.5870	0.000	1	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[5]C[5]O[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[5]C[5]O[5]H)(CC[6a]O)	112.5395	0.262	2	112.5395	0.069	2	111.6924	0.875	168	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	112.4110	0.000	1	112.4110	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[6,6]C[3x6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[6,6]C[3x6]2H)(CC[6a]O)	113.2320	0.000	1	113.2320	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	111.6610	0.000	1	111.6610	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[6,6]C[4x6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[6,6]C[4x6]C[6,6]H)(CC[6a]O)	109.9630	0.000	1	109.9630	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[6,6]C[5,6,6]C[6]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[6,6]C[5,6,6]C[6]2)(CC[6a]O)	111.6650	0.383	2	111.6650	0.147	2	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[3x6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(C[6,6]C[3x6]2H)(CC[6a]O)	111.8440	0.000	1	111.7578	0.537	62	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[3x6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6,6]C[3x6]2H)(CC[6a]O)	111.7564	0.739	61	111.7578	0.537	62	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[3x6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6,6]C[3x6]C[6,6]H)(CC[6a]O)	111.3665	0.377	2	111.3665	0.142	2	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[3x6]O[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6,6]C[3x6]O[6,6]H)(CC[6a]O)	112.8580	0.000	1	112.8580	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[4,5,6,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6,6]C[4,5,6,6]C[6,6]H)(CC[6a]O)	112.6380	0.000	1	112.6380	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	111.2060	0.457	3	111.1150	0.188	5	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6,6]C[4,6,6]C[6,6]H)(CC[6a]O)	110.9785	0.520	2	111.1150	0.188	5	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[5,3x6]C[3x6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6,6]C[5,3x6]C[3x6]H)(CC[6a]O)	111.3690	0.000	1	111.3690	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6,6]-4:C-3:	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6,6]C[6,6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6,6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6,6]C[6,6]2H)(CC[6a]O)	111.4790	0.000	1	111.4790	0.000	1	111.7245	0.566	79	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	112.2590	0.000	1	112.2590	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO){2|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	111.3565	0.545	2	111.3565	0.297	2	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	118.8840	0.000	1	118.8840	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(C[6]C[6]3)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6]C[6]3)(CC[6a]O)	110.2970	0.000	1	110.2970	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO)	O(C[6]C[6,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(COO){1|C<3>,2|F<1>}	O(C[6]C[6,6]C[6]H)(CC[6a]O)	112.8080	0.000	1	112.8080	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]F)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]F)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(CC[6a]O)	111.3810	0.064	2	111.3810	0.004	2	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(CC[6a]O)	110.7073	1.506	3	110.7073	2.268	3	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(C[6]C[5,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(C[6]C[5,6]C[6,6]H)(CC[6a]O)	111.5770	0.000	1	111.5770	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO)	O(C[6]C[6,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>}	O(C[6]C[6,6]C[6]H)(CC[6a]O)	111.5410	0.000	1	111.5410	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[3,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[3,6]C[6]H)(CC[6a]O)	111.8223	0.680	3	111.8223	0.463	3	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,5,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[5,5,6]C[6]H)(CC[6a]O)	112.4065	0.984	2	112.4065	0.967	2	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,6,6]C[5,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[5,6,6]C[5,6]H)(CC[6a]O)	112.4970	0.000	1	112.4970	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,6,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[5,6,6]C[6]H)(CC[6a]O)	111.1940	1.190	3	111.2338	0.714	5	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,6,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[5,6,6]C[6]H)(CC[6a]O)	111.2935	0.118	2	111.2338	0.714	5	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[5,6]2H)(CC[6a]O)	112.3964	0.811	5	112.3964	0.657	5	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[5,6]C[6,6]H)(CC[6a]O)	111.1850	0.088	2	111.1850	0.008	2	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[5,6]C[6]H)(CC[6a]O)	111.7577	0.764	34	111.7766	1.091	41	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[5,6]C[6]H)(CC[6a]O)	111.8684	2.012	7	111.7766	1.091	41	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5a,6]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[5a,6]C[6,6]H)(CC[6a]O)	112.0240	0.000	1	112.0240	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[5a,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[5a,6]C[6]H)(CC[6a]O)	112.3960	0.000	1	112.3960	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6]C[6]C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[6,6]C[6]C)(CC[6a]O)	111.1290	0.000	1	111.1290	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6,6]C[6]H)(CC[6a]O)	111.8273	0.879	27	111.8412	0.733	29	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[6,6]C[6]H)(CC[6a]O)	112.0290	0.598	2	111.8412	0.733	29	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6a]C[3,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6,6a]C[3,6]H)(CC[6a]O)	111.9170	0.000	1	111.9170	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6a]C[3x6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6]C[6,6a]C[3x6]H)(CC[6a]O)	111.4890	0.000	1	111.4890	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6a]C[5,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6,6a]C[5,6]H)(CC[6a]O)	111.9990	0.000	1	111.9990	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6a]C[6,6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6,6a]C[6,6]H)(CC[6a]O)	111.2825	0.047	2	111.2825	0.002	2	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	110.7390	0.000	1	111.1823	0.512	6	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	111.8025	1.033	2	111.1823	0.512	6	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[6,6a]C[6]H)(CC[6a]O)	110.9167	0.397	3	111.1823	0.512	6	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6]2C)(CC[6a]O)	112.2515	1.487	4	112.2515	2.212	4	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Br<1>,1|C<3>,1|H<1>}	O(C[6]C[6]2H)(CC[6a]O)	112.0760	0.000	1	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[6]C[6]2H)(CC[6a]O)	111.7670	0.000	1	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>}	O(C[6]C[6]2H)(CC[6a]O)	111.5473	0.347	3	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>}	O(C[6]C[6]2H)(CC[6a]O)	110.8300	0.358	2	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|F<1>}	O(C[6]C[6]2H)(CC[6a]O)	112.1800	0.068	2	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(CC[6a]O)	112.0090	1.068	165	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[6]2H)(CC[6a]O)	110.9922	0.556	10	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|O<2>}	O(C[6]C[6]2H)(CC[6a]O)	111.3885	0.685	2	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6]C[6]2H)(CC[6a]O)	112.2940	0.000	1	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){2|Br<1>,1|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	111.8680	0.000	1	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){2|Cl<1>,1|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	110.9630	0.000	1	111.9249	1.092	189	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]2N)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6]2N)(CC[6a]O)	111.7585	0.252	4	111.7585	0.064	4	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]N[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|N<3>}	O(C[6]C[6]N[6]H)(CC[6a]O)	110.7180	0.000	1	110.7180	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]O[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6]O[6]H)(CC[6a]O)	112.1090	0.371	4	112.2862	0.260	5	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(C[6]C[6]O[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6]C[6]O[6]H)(CC[6a]O)	112.9950	0.000	1	112.2862	0.260	5	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO)	O(C[6]C[6]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(COO){2|H<1>,3|C<3>}	O(C[6]C[6]2H)(CC[6a]O)	112.5770	1.271	2	112.5770	1.616	2	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO)	O(C[6]C[6]3)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(COO){1|H<1>,1|N<2>,2|C<3>}	O(C[6]C[6]3)(CC[6a]O)	109.9500	0.000	1	109.9500	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]O)2(COO)	O(C[6]C[6]O[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6])(O)	C[6a](C[6a]C[6a]O)2(COO){1|C<3>,2|H<1>}	O(C[6]C[6]O[6]H)(CC[6a]O)	112.7800	0.000	1	112.7800	0.000	1	111.8789	1.155	322	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	Ga-4:C-3:	C(C[6a]C[6a]2)(OGa)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(GaN[6]CC)(CC[6a]O)	C(C[6a]C[6a]2)(OGa)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(GaN[6]CC)(CC[6a]O)	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	P-4:C-3:	C(C[6a]C[6a]2)(OP)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(PC[6a]2Se)(CC[6a]O)	C(C[6a]C[6a]2)(OP)(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(PC[6a]2Se)(CC[6a]O)	112.4080	0.000	1	112.4080	0.000	1	112.4080	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	P[6]-4:C-3:	C(C[6a]C[6a]2)(OP[6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(P[6]O[6]2Se)(CC[6a]O)	C(C[6a]C[6a]2)(OP[6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(P[6]O[6]2Se)(CC[6a]O)	112.4003	0.048	3	112.4003	0.002	3	112.4003	0.002	3	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	Si-4:C-3:	C(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]H)2(COO)	O(SiC[6a]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OSi)(O)	C[6a](C[6a]C[6a]H)2(COO){1|Pt<4>,1|C<3>,1|H<1>}	O(SiC[6a]2C)(CC[6a]O)	113.7550	0.000	1	113.7550	0.000	1	113.7550	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:O-1:	N[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(COO)	O(CC[5]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(O)	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	O(CC[5]HH)(CC[6a]O)	109.9050	0.000	1	109.9050	0.000	1	109.9050	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	4:3:	C[6a]-3:O-2:S-1:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OC)(S)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COS)	O(CC[6a]HH)(CC[6a]S)	C(C[6a]C[6a]2)(OC)(S)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COS){2|H<1>,3|C<3>}	O(CC[6a]HH)(CC[6a]S)	120.3750	0.000	1	120.3750	0.000	1	120.3750	0.000	1	111.9693	2.138	1170	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	5:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	Ga[4x6]-5:C-3:	C(C[6a]C[6a]2)(OGa[4x6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(Ga[4x6]N[5a,6,6]4)(CC[6a]O)	C(C[6a]C[6a]2)(OGa[4x6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(Ga[4x6]N[5a,6,6]4)(CC[6a]O)	113.2580	0.000	1	113.2580	0.000	1	113.2580	0.000	1	113.0887	0.756	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	5:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	P[5,5]-5:C-3:	C(C[6a]C[6a]2)(OP[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(P[5,5]N[5,5]N[5]2H)(CC[6a]O)	C(C[6a]C[6a]2)(OP[5,5])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(P[5,5]N[5,5]N[5]2H)(CC[6a]O)	112.1470	0.000	1	112.1470	0.000	1	112.1470	0.000	1	113.0887	0.756	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	5:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	Si[5,5]-5:C-3:	C(C[6a]C[6a]2)(OSi[5,5])(O)	C[6a](C[6a]C[6a]C)2(COO)	O(Si[5,5]Si[5,5]O[5]2C)(CC[6a]O)	C(C[6a]C[6a]2)(OSi[5,5])(O)	C[6a](C[6a]C[6a]C)2(COO){1|C<3>,2|H<1>}	O(Si[5,5]Si[5,5]O[5]2C)(CC[6a]O)	113.8610	0.000	1	113.8610	0.000	1	113.8610	0.000	1	113.0887	0.756	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	6:3:	C[6a]-3:O-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C-3:	Si[4x6]-6:C-3:	C(C[6a]C[6a,6a]2)(OSi[4x6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO)	O(Si[4x6]N[5a,6,6]4O)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OSi[4x6])(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(COO){2|H<1>,5|C<3>}	O(Si[4x6]N[5a,6,6]4O)(CC[6a]O)	113.5130	0.000	1	113.5130	0.000	1	113.5130	0.000	1	112.8995	0.256	4	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	6:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	Si[4x6]-6:C-3:	C(C[6a]C[6a]2)(OSi[4x6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(Si[4x6]N[5a,6,6]4O)(CC[6a]O)	C(C[6a]C[6a]2)(OSi[4x6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|C<4>}	O(Si[4x6]N[5a,6,6]4O)(CC[6a]O)	112.8785	0.251	2	112.6950	0.133	3	112.6950	0.133	3	112.8995	0.256	4	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:1:	3:3:3:	6:3:	C[6a]-3:O-2:O-1:	C[6a]-3:C[6a]-3:C-3:	Si[4x6]-6:C-3:	C(C[6a]C[6a]2)(OSi[4x6])(O)	C[6a](C[6a]C[6a]H)2(COO)	O(Si[4x6]N[5a,6,6]4O)(CC[6a]O)	C(C[6a]C[6a]2)(OSi[4x6])(O)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(Si[4x6]N[5a,6,6]4O)(CC[6a]O)	112.3280	0.000	1	112.6950	0.133	3	112.6950	0.133	3	112.8995	0.256	4	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:2:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:N[6a]-2:C-3:	C-3:C-4:	C(C[6a]C[6a]N[6a])(NC)(OC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO)	O(CC[6a]N)(CCHH)	C(C[6a]C[6a]N[6a])(NC)(OC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CCHH)	112.3780	0.000	1	112.3780	0.000	1	112.3780	0.000	1	112.3780	0.000	1	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(NC[6a])(OH)	C[6a](C[6a]C[6a]Se[5])(C[6a]C[6a]H)(CNO)	O(CC[6a]N)(H)	C(C[6a]C[6a]2)(NC[6a])(OH)	C[6a](C[6a]C[6a]Se[5])(C[6a]C[6a]H)(CNO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]N)(H)	120.6210	0.000	1	120.6210	0.000	1	120.6210	0.000	1	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OCo)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OCo)(OH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(COO){1|H<1>,4|C<3>}	O(CC[6a]O)(H)	112.7130	0.000	1	112.7130	0.000	1	116.0396	7.610	10	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>}	O(CC[6a]O)(H)	118.2020	2.162	2	118.2020	4.676	2	116.0396	7.610	10	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(COO){1|O<2>,2|C<3>}	O(CC[6a]O)(H)	119.0965	2.941	2	119.0965	8.649	2	116.0396	7.610	10	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OLi)(OH)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OLi)(OH)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|O<2>,1|S<4>}	O(CC[6a]O)(H)	113.3980	0.000	1	113.3980	0.000	1	116.0396	7.610	10	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OMn)(OH)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OMn)(OH)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|S<4>}	O(CC[6a]O)(H)	114.3470	0.000	1	114.9615	0.755	2	116.0396	7.610	10	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(OMn)(OH)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(OMn)(OH)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	115.5760	0.000	1	114.9615	0.755	2	116.0396	7.610	10	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:1:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(ONi)(OH)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(H)	C(C[6a]C[6a]2)(ONi)(OH)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(H)	114.8825	1.822	2	114.8825	3.320	2	116.0396	7.610	10	116.4561	8.757	11	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:2:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(NC[6a])(ON)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(NC)	C(C[6a]C[6a]2)(NC[6a])(ON)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(NC)	108.5960	0.000	1	108.5960	0.000	1	108.5960	0.000	1	110.2415	5.415	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:2:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:O-2:	C(C[6a]C[6a]2)(ONi)(OO)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(ONi)	C(C[6a]C[6a]2)(ONi)(OO)	C[6a](C[6a]C[6a]H)2(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(ONi)	111.8870	0.000	1	111.8870	0.000	1	111.8870	0.000	1	110.2415	5.415	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(NN)(OC)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(NN)(OC)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]N)(CC[6a]O)	115.4690	0.000	1	114.9585	0.521	2	115.5000	1.140	3	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(NN)(OC)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(NN)(OC)	C[6a](C[6a]C[6a]H)2(CNO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]N)(CC[6a]O)	114.4480	0.000	1	114.9585	0.521	2	115.5000	1.140	3	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(NO)(OC)	C[6a](C[6a]C[6a]O)2(CNO)	O(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(NO)(OC)	C[6a](C[6a]C[6a]O)2(CNO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]N)(CC[6a]O)	116.5830	0.000	1	116.5830	0.000	1	115.5000	1.140	3	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(OC[6a])	C[6a](C[6a]C[6a]H)2(CNO)	O(C[6a]C[6a]2)(CC[6a]N)	C(C[6a]C[6a]2)(NC[6a])(OC[6a])	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]N)	110.4105	0.408	2	110.4105	0.166	2	110.4105	0.166	2	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:O-2:N-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(NN[6])	C[6a](C[6a]C[6a]H)2(CNO)	O(C[6a]C[6a]2)(CC[6a]N)	C(C[6a]C[6a]2)(OC[6a])(NN[6])	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]N)	122.5280	0.000	1	122.5280	0.000	1	122.5280	0.000	1	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(ORh)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO)	O(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(ORh)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCC)	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(ORh)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(COO)	O(C[6a]C[6a]2)(CC[6a]O)	C(C[6a]C[6a]2)(OC[6a])(ORh)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]O)	116.9240	0.000	1	116.9240	0.000	1	116.9240	0.000	1	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:P-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-3:	C(C[6a]C[6a]2)(PC[6a])(OP)	C[6a](C[6a]C[6a]H)2(COP)	O(CC[6a]P)(PC[6a]C)	C(C[6a]C[6a]2)(PC[6a])(OP)	C[6a](C[6a]C[6a]H)2(COP){1|C<3>,2|H<1>}	O(CC[6a]P)(PC[6a]C)	108.4760	0.000	1	108.4760	0.000	1	108.4760	0.000	1	114.1661	18.698	9	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NC)(OC)	C[6a](C[6a]C[6a]Cl)2(CNO)	O(CC[6a]N)(CH3)	C(C[6a]C[6a]2)(NC)(OC)	C[6a](C[6a]C[6a]Cl)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CH3)	113.4200	0.000	1	113.4200	0.000	1	113.4108	12.042	8	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NC)(OC)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(CCHH)	C(C[6a]C[6a]2)(NC)(OC)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CCHH)	113.0380	0.000	1	113.0380	0.000	1	113.4108	12.042	8	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NC)(OC)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(CH3)	C(C[6a]C[6a]2)(NC)(OC)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CH3)	111.4090	0.000	1	111.4090	0.000	1	113.4108	12.042	8	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NC[6a])(OC)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(CH3)	C(C[6a]C[6a]2)(NC[6a])(OC)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CH3)	111.3230	0.000	1	111.3230	0.000	1	113.4108	12.042	8	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NH)(OC)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(CH3)	C(C[6a]C[6a]2)(NH)(OC)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CH3)	110.5160	0.000	1	110.5160	0.000	1	113.4108	12.042	8	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NN)(OC)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(CCHH)	C(C[6a]C[6a]2)(NN)(OC)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CCHH)	118.7290	0.160	2	118.7290	0.026	2	113.4108	12.042	8	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NS)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CNO)	O(CC[6a]N)(CCHH)	C(C[6a]C[6a]2)(NS)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CCHH)	110.1220	0.000	1	110.1220	0.000	1	113.4108	12.042	8	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(NMo)(OSi)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(SiC3)	C(C[6a]C[6a]2)(NMo)(OSi)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(SiC3)	117.0930	0.000	1	117.0930	0.000	1	117.0930	0.000	1	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OCo)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OCo)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	113.7763	0.462	3	113.7763	0.213	3	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OCo)(OC)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCoCH)	C(C[6a]C[6a]2)(OCo)(OC)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCoCH)	116.3775	0.353	2	116.3775	0.125	2	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OIr)(OC)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OIr)(OC)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	117.2850	0.000	1	117.2850	0.000	1	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OLi)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OLi)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CH3)	112.3098	0.362	4	112.5566	0.199	11	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OLi)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OLi)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.6977	0.450	7	112.5566	0.199	11	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OMg)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OMg)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	113.6910	0.351	2	113.6910	0.123	2	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OPd)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OPd)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.9985	0.012	2	112.9985	0.000	2	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OPd)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OPd)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	111.3040	0.000	1	111.3040	0.000	1	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(ORh)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(ORh)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	112.8618	0.560	4	112.8618	0.313	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCCH)	114.0787	0.586	3	114.0787	0.344	3	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CCHH)	114.7540	0.000	1	114.0110	0.707	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]O)(CCHH)	113.2960	0.000	1	114.0110	0.707	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	113.9970	1.028	2	114.0110	0.707	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(ORu)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	113.5180	0.147	2	113.5180	0.022	2	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OSb)(OC)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(OSb)(OC)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CCHH)	114.8830	0.000	1	114.8830	0.000	1	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]O)(CH3)	113.5300	0.000	1	113.3635	0.110	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]O)(CH3)	113.7290	0.000	1	113.3635	0.110	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(CH3)	113.2170	0.000	1	113.3635	0.110	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	O(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(OZn)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]O)(CH3)	112.9780	0.000	1	113.3635	0.110	4	113.4819	1.506	40	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Ga-4:	C(C[6a]C[6a]2)(OGa)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO)	O(CC[6a]O)(GaCCO)	C(C[6a]C[6a]2)(OGa)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>}	O(CC[6a]O)(GaCCO)	119.1415	3.592	4	119.1415	12.901	4	119.1415	12.901	4	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	3:4:	C[6a]-3:P-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(PC[6a])(OSi)	C[6a](C[6a]C[6a]H)2(COP)	O(CC[6a]P)(SiC3)	C(C[6a]C[6a]2)(PC[6a])(OSi)	C[6a](C[6a]C[6a]H)2(COP){1|C<3>,2|H<1>}	O(CC[6a]P)(SiC3)	114.4700	0.000	1	114.4700	0.000	1	114.4700	0.000	1	113.9757	5.863	54	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	4:3:	C[6a]-3:O-2:As-2:	C[6a]-3:C[6a]-3:C-3:	P[5]-4:C-3:	C(C[6a]C[6a]2)(OP[5])(AsW)	C[6a](C[6a]C[6a]H)2(CAsO)	O(P[5]C[5]O[5]W)(CC[6a]As)	C(C[6a]C[6a]2)(OP[5])(AsW)	C[6a](C[6a]C[6a]H)2(CAsO){1|C<3>,2|H<1>}	O(P[5]C[5]O[5]W)(CC[6a]As)	112.0920	0.000	1	112.0920	0.000	1	112.0920	0.000	1	113.8528	2.750	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	4:3:	C[6a]-3:O-2:N-2:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(NC)	C[6a](C[6a]C[6a]H)2(CNO)	O(C[5]C[6a]C[5]N[5])(CC[6a]N)	C(C[6a]C[6a]2)(OC[5])(NC)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(C[5]C[6a]C[5]N[5])(CC[6a]N)	112.2440	0.000	1	112.2440	0.000	1	112.2440	0.000	1	113.8528	2.750	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	4:3:	C[6a]-3:O-2:N-2:	C[6a]-3:C[6a]-3:C-3:	Si-4:C-3:	C(C[6a]C[6a]2)(OSi)(NN)	C[6a](C[6a]C[6a]H)2(CNO)	O(SiC[6a]2O)(CC[6a]N)	C(C[6a]C[6a]2)(OSi)(NN)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(SiC[6a]2O)(CC[6a]N)	114.2105	0.107	2	114.2105	0.011	2	114.2105	0.011	2	113.8528	2.750	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	4:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(OFe)(OB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO)	O(BC[6a]3)(CC[6a]O)	C(C[6a]C[6a]2)(OFe)(OB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(COO){1|C<3>,2|H<1>}	O(BC[6a]3)(CC[6a]O)	113.5940	0.000	1	113.5940	0.000	1	113.5940	0.000	1	113.8528	2.750	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	4:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	B[6,6]-4:C-3:	C(C[6a]C[6a]2)(OB[6,6])2	C[6a](C[6a]C[6a]H)2(COO)	O(B[6,6]C[6,6]2O)(CC[6a]O)	C(C[6a]C[6a]2)(OB[6,6])2	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(B[6,6]C[6,6]2O)(CC[6a]O)	117.0495	1.142	2	117.0495	1.304	2	117.0495	1.304	2	113.8528	2.750	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	4:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(OFe)(OC)	C[6a](C[6a]C[6a]H)2(COO)	O(CC[6]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OFe)(OC)	C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>}	O(CC[6]HH)(CC[6a]O)	113.0520	0.000	1	113.0520	0.000	1	113.1568	0.016	5	113.8528	2.750	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	4:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(ONi)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(ONi)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]HH)(CC[6a]O)	113.1830	0.129	4	113.1830	0.017	4	113.1568	0.016	5	113.8528	2.750	12	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	5:3:	C[6a]-3:O-2:N-2:	C[6a]-3:C[6a]-3:C-3:	Si[5]-5:C-3:	C(C[6a]C[6a]2)(OSi[5])(NN)	C[6a](C[6a]C[6a]H)2(CNO)	O(Si[5]C[6a]N[5]O[5]H)(CC[6a]N)	C(C[6a]C[6a]2)(OSi[5])(NN)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(Si[5]C[6a]N[5]O[5]H)(CC[6a]N)	115.7520	0.000	1	115.7520	0.000	1	118.2085	12.069	2	118.2085	12.069	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	5:3:	C[6a]-3:O-2:N-2:	C[6a]-3:C[6a]-3:C-3:	Si[5]-5:C-3:	C(C[6a]C[6a]2)(OSi[5])(NN)	C[6a](C[6a]C[6a]H)2(CNO)	O(Si[5]N[5]O[5]Br2)(CC[6a]N)	C(C[6a]C[6a]2)(OSi[5])(NN)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(Si[5]N[5]O[5]Br2)(CC[6a]N)	120.6650	0.000	1	120.6650	0.000	1	118.2085	12.069	2	118.2085	12.069	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	6:3:	C[6a]-3:N-2:O-2:	C[6a]-3:C[6a]-3:C-3:	Nb[4]-6:C-3:	C(C[6a]C[6a]2)(NC[6a])(ONb[4])	C[6a](C[6a]C[6a]C)2(CNO)	O(Nb[4]N[4]O[4]N3)(CC[6a]N)	C(C[6a]C[6a]2)(NC[6a])(ONb[4])	C[6a](C[6a]C[6a]C)2(CNO){1|C<3>,2|H<1>}	O(Nb[4]N[4]O[4]N3)(CC[6a]N)	118.4300	0.000	2	118.4300	0.000	2	118.4300	0.000	2	118.4300	0.000	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:2:	3:3:3:	7:3:	C[6a]-3:O-2:N-2:	C[6a]-3:C[6a]-3:C-3:	Nb[3,3]-7:C-3:	C(C[6a]C[6a]2)(ONb[3,3])(NC[6a])	C[6a](C[6a]C[6a]C)2(CNO)	O(Nb[3,3]C[3,3]N[3]O[3]N3)(CC[6a]N)	C(C[6a]C[6a]2)(ONb[3,3])(NC[6a])	C[6a](C[6a]C[6a]C)2(CNO){1|C<3>,2|H<1>}	O(Nb[3,3]C[3,3]N[3]O[3]N3)(CC[6a]N)	117.1270	0.000	2	117.1270	0.000	2	117.1270	0.000	2	117.1270	0.000	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(OC[6a])(CNN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO)	O(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(OC[6a])(CNN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO){2|H<1>,3|C<3>}	O(C[6a]C[6a]2)(CC[6a]C)	112.5110	0.000	1	112.5110	0.000	1	112.5110	0.000	1	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(OC[5a])(CCH)	C[6a](C[6a]C[6a]H)2(CCO)	O(C[5a]C[5a]N[5a])(CC[6a]C)	C(C[6a]C[6a]2)(OC[5a])(CCH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])(CC[6a]C)	108.9790	0.000	1	108.9790	0.000	1	109.4270	0.401	2	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(OC[5a])(CHH)	C[6a](C[6a]C[6a]H)2(CCO)	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	C(C[6a]C[6a]2)(OC[5a])(CHH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	109.8750	0.000	1	109.8750	0.000	1	109.4270	0.401	2	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(CCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO)	O(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(OC[6a])(CCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]C)	119.2680	0.000	1	119.2680	0.000	1	113.3667	11.025	8	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(CCH)	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6a]C[6a,6a]C[6a])(CC[6a]C)	C(C[6a]C[6a]2)(OC[6a])(CCH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[6a]C)	116.4310	0.000	1	116.4310	0.000	1	113.3667	11.025	8	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(CCH)	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(OC[6a])(CCH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]C)	111.1517	2.101	4	111.1517	4.414	4	113.3667	11.025	8	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(CHH)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCO)	O(C[6a]C[6a,6a]N[6a])(CC[6a]C)	C(C[6a]C[6a]2)(OC[6a])(CHH)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])(CC[6a]C)	113.5210	0.000	1	113.5210	0.000	1	113.3667	11.025	8	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(OC[6a])(CNN)	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(OC[6a])(CNN)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]C)	113.1070	0.000	1	113.1070	0.000	1	113.3667	11.025	8	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	N[5]-3:C-3:	C(C[6a]C[6a]2)(ON[5])(CHP)	C[6a](C[6a]C[6a]H)2(CCO)	O(N[5]C[5]2)(CC[6a]C)	C(C[6a]C[6a]2)(ON[5])(CHP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(N[5]C[5]2)(CC[6a]C)	106.8100	0.000	1	106.8100	0.000	1	106.8100	0.000	1	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	N[6]-3:C-3:	C(C[6a]C[6a]2)(ON[6])(CHN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCO)	O(N[6]C[6]2)(CC[6a]C)	C(C[6a]C[6a]2)(ON[6])(CHN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCO){1|H<1>,2|C<3>}	O(N[6]C[6]2)(CC[6a]C)	108.8700	0.000	1	108.8700	0.000	1	107.8405	1.149	4	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	3:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	N[6]-3:C-3:	C(C[6a]C[6a]2)(ON[6])(CHN)	C[6a](C[6a]C[6a]H)2(CCO)	O(N[6]C[6]2)(CC[6a]C)	C(C[6a]C[6a]2)(ON[6])(CHN)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(N[6]C[6]2)(CC[6a]C)	107.4973	1.009	3	107.4973	1.018	3	107.8405	1.149	4	111.0294	12.702	16	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	4:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	B[5]-4:C-3:	C(C[6a]C[6a]2)(OB[5])(CCH)	C[6a](C[6a]C[6a]H)2(CCO)	O(B[5]C[6a]C[5]2)(CC[6a]C)	C(C[6a]C[6a]2)(OB[5])(CCH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(B[5]C[6a]C[5]2)(CC[6a]C)	115.3850	0.000	1	115.3850	0.000	1	115.3850	0.000	1	117.7412	20.194	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	4:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(OC[5])(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO)	O(C[5]C[5]2H)(CC[6a]C)	C(C[6a]C[6a]2)(OC[5])(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO){1|C<3>,2|H<1>}	O(C[5]C[5]2H)(CC[6a]C)	121.6650	0.000	1	121.6650	0.000	1	121.6650	0.000	1	117.7412	20.194	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	4:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO)	O(C[6]C[6]2H)(CC[6a]C)	C(C[6a]C[6a]2)(OC[6])(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(CC[6a]C)	119.7110	0.000	1	119.7110	0.000	1	117.3492	26.469	4	117.7412	20.194	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	4:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO)	O(C[6]C[6]2H)(CC[6a]C)	C(C[6a]C[6a]2)(OC[6])(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(CC[6a]C)	120.0200	0.472	2	120.0200	0.223	2	117.3492	26.469	4	117.7412	20.194	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	4:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C-3:	C(C[6a]C[6a]2)(OC[6])(CCH)	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6]C[6]O[6]H)(CC[6a]C)	C(C[6a]C[6a]2)(OC[6])(CCH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6]C[6]O[6]H)(CC[6a]C)	109.6460	0.000	1	109.6460	0.000	1	117.3492	26.469	4	117.7412	20.194	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:2:3:	3:3:3:	5:3:	C[6a]-3:O-2:C-3:	C[6a]-3:C[6a]-3:C-3:	Si[4]-5:C-3:	C(C[6a]C[6a]2)(OSi[4])(CFF)	C[6a](C[6a]C[6a]H)2(CCO)	O(Si[4]N[4]2FN)(CC[6a]C)	C(C[6a]C[6a]2)(OSi[4])(CFF)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(Si[4]N[4]2FN)(CC[6a]C)	115.5860	0.000	1	115.5860	0.000	1	115.5860	0.000	1	115.5860	0.000	1	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:2:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(CCH)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]N[6a])(CCH)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	114.7835	0.515	2	115.1573	0.552	3	115.1573	0.552	3	115.1573	0.552	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:2:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:N[6a]-2:C-3:	C-3:H-1:	C(C[6a]C[6a]N[6a])(CCH)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]N[6a])(CCH)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCO){1|H<1>,2|C<3>}	O(CC[6a]C)(H)	115.9050	0.000	1	115.1573	0.552	3	115.1573	0.552	3	115.1573	0.552	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:2:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:N[6a]-2:C-3:	C-3:C-3:	C(C[6a]C[6a]N[6a])(CC[6a]H)(OC)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(CCO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]N[6a])(CC[6a]H)(OC)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(CCO){3|C<3>}	O(CC[6a]C)(CC[6a]O)	113.6770	0.000	1	113.6770	0.000	1	113.6770	0.000	1	113.6770	0.000	1	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:2:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:N[6a]-2:C-3:	S-4:C-3:	C(C[6a]C[6a]N[6a])(CC[6a]C)(OS)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCO)	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OS)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCO){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6a]C)	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[5,6]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	O(CC[5,6]C[6a])(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	O(CC[5,6]C[6a])(H)	112.7130	0.000	1	112.7130	0.000	1	112.7130	0.000	1	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O)	O(CC[6a]C[5])(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O){1|H<1>,2|C<3>}	O(CC[6a]C[5])(H)	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O)	O(CC[6a]C[6])(H)	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])(H)	111.3012	0.423	4	111.3012	0.179	4	112.4198	3.352	6	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O)	O(CC[6a]C[6])(H)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]C[6])(H)	113.8800	0.000	1	114.6570	1.207	2	112.4198	3.352	6	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O)	O(CC[6a]C[6])(H)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])(H)	115.4340	0.000	1	114.6570	1.207	2	112.4198	3.352	6	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a,6a]-3:C[6a,6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]2)(CCH)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a,6a]2)(CCH)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCO){2|H<1>,5|C<3>}	O(CC[6a]C)(H)	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	112.8493	0.762	3	112.8493	0.581	3	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCO){1|H<1>,2|C<3>}	O(CC[6a]C)(H)	115.5373	0.819	4	115.5373	0.670	4	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCO){2|C<3>}	O(CC[6a]C)(H)	113.0510	0.520	2	113.0510	0.271	2	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]2)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]2)2(CCO){2|H<1>,5|C<3>}	O(CC[6a]C)(H)	115.5070	0.000	1	115.5070	0.000	1	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	111.8465	0.473	2	111.8465	0.224	2	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	112.4000	0.000	1	114.1004	2.684	7	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO){1|Cl<1>,1|C<3>,1|H<1>}	O(CC[6a]C)(H)	114.1080	0.000	1	114.1004	2.684	7	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO){1|H<1>,2|C<3>}	O(CC[6a]C)(H)	114.4390	1.778	5	114.1004	2.684	7	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCO){1|C<3>,1|H<1>}	O(CC[6a]C)(H)	115.1990	0.000	1	115.1990	0.000	1	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,1|F<1>,1|H<1>}	O(CC[6a]C)(H)	115.1720	0.491	3	114.8898	1.806	49	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]C)(H)	112.0925	0.189	2	114.8898	1.806	49	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	115.0188	1.341	35	114.8898	1.806	49	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|O<2>}	O(CC[6a]C)(H)	116.3680	0.000	1	114.8898	1.806	49	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|H<1>,2|C<3>}	O(CC[6a]C)(H)	114.8090	1.137	4	114.8898	1.806	49	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCO){3|C<3>}	O(CC[6a]C)(H)	114.6593	0.861	4	114.8898	1.806	49	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCN)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCN)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	111.9090	0.000	1	111.9090	0.000	1	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CC[5]Si)(OH)	C[6a](C[6a]C[6a]Cl)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[5]Si)(OH)	C[6a](C[6a]C[6a]Cl)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	108.8560	0.000	1	108.8560	0.000	1	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]C)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[5a]C)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	112.5760	0.000	1	112.5760	0.000	1	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]C)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]C)(OH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	111.8770	0.000	1	111.8770	0.000	1	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]C)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]C)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	112.3903	1.421	3	112.3903	2.020	3	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]H)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	117.4970	0.000	1	117.4970	0.000	1	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]N[6])(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CC[6a]N[6])(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	110.3295	0.189	2	110.3295	0.036	2	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CN[5a]C)(OH)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CN[5a]C)(OH)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(H)	113.0145	0.455	2	113.0145	0.207	2	114.2725	3.226	81	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]O){1|H<1>,2|C<3>}	O(CC[6a]C[5])(H)	114.8370	0.000	1	114.8370	0.000	1	114.0703	1.915	17	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(H)	114.9315	1.337	4	114.9315	1.786	4	114.0703	1.915	17	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<2>,1|C<3>,1|H<1>}	O(CC[6a]C[5])(H)	113.7835	0.640	2	113.7193	1.841	12	114.0703	1.915	17	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(H)	113.8399	1.509	9	113.7193	1.841	12	114.0703	1.915	17	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|N<2>,2|H<1>}	O(CC[6a]C[5])(H)	112.5060	0.000	1	113.7193	1.841	12	114.0703	1.915	17	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O)	O(CC[6a]C[6])(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)	C[6a](C[6a]C[6a]H)2(CC[6]O){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]C[6])(H)	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(NHH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO)	O(CC[6a]N)(H)	C(C[6a]C[6a]2)(NHH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(H)	115.9525	0.641	6	115.9525	0.411	6	115.6923	0.669	8	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(NPtH)(OH)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(H)	C(C[6a]C[6a]2)(NPtH)(OH)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(H)	114.9115	1.002	2	114.9115	1.004	2	115.6923	0.669	8	114.2011	3.111	116	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:2:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:N-2:	C(C[6a]C[6a]2)(NPtH)(ON)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(NC)	C(C[6a]C[6a]2)(NPtH)(ON)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(NC)	110.6310	0.820	2	110.6310	0.673	2	110.6310	0.673	2	110.6310	0.673	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	N[6]-3:C-3:	C(CC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(ON[6])	C[6a](C[6a]C[6a]H)2(CCO)	O(N[6]C[6]2)(CC[6a]C)	C(CC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(ON[6])	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(N[6]C[6]2)(CC[6a]C)	106.2670	0.000	1	106.2670	0.000	1	106.2670	0.000	1	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[5,6]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5,6]O)	O(CC[5,6]C[6a])(CCO)	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5,6]O){1|C<3>,2|H<1>}	O(CC[5,6]C[6a])(CCO)	116.0030	0.144	2	116.0030	0.021	2	116.0030	0.021	2	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[5]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C-3:	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	117.6540	0.000	1	117.6540	0.000	1	117.6540	0.000	1	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	115.2570	0.000	1	115.2570	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCC)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCC)	112.5360	2.874	2	112.5360	8.258	2	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	114.1185	1.190	2	114.1185	1.416	2	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC[6a]O)	114.8955	0.063	2	114.8955	0.004	2	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCI)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCI)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	114.1860	0.000	1	114.1860	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCN)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCN)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	115.4180	0.000	1	115.4180	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCS)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCH)	C(C[6a]C[6a]2)(CCS)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCH)	114.4565	4.752	2	114.4565	22.586	2	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CCS)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCS)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	115.2700	0.000	1	115.2700	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC[6a]O)	113.7231	0.576	7	113.7231	0.332	7	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[6]I)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CC[6]I)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	114.3310	0.000	1	114.3310	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)2	110.9520	0.000	1	110.9520	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	111.8207	0.616	3	111.8207	0.380	3	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]H)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CNO)	C(C[6a]C[6a]2)(CC[6a]H)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CNO)	116.4340	0.000	1	116.4340	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]I)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CC[6a]I)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCO)	113.6976	0.660	5	113.6976	0.435	5	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]I)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]I)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC[6a]O)	114.7520	0.000	1	114.7520	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]S)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)2	C(C[6a]C[6a]2)(CC[6a]S)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)2	113.0840	0.000	1	113.0840	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CClC)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CClC)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6a]C)(CCO)	113.9400	0.156	2	113.9400	0.024	2	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(CHN)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CHN)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC[6a]O)	115.8180	0.000	1	115.8180	0.000	1	113.8688	2.442	35	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[5]H)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]H)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]C)	114.9710	0.000	1	114.9710	0.000	1	111.8745	20.027	4	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6a]C[5a,6a]C[6a])(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6a]C[5a,6a]C[6a])(CC[6a]C)	105.6670	0.000	1	105.6670	0.000	1	111.8745	20.027	4	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]C)	111.5430	0.000	1	111.5430	0.000	1	111.8745	20.027	4	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]H)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO)	O(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]H)(OC[6a])	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6a]C)	115.3170	0.000	1	115.3170	0.000	1	111.8745	20.027	4	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[4]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[4]O)	O(CC[6a]C[4])(CCO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	O(CC[6a]C[4])(CCO)	113.7530	0.000	1	113.7530	0.000	1	113.7530	0.000	1	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(CCC)	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(CCC)	107.5440	0.321	2	107.5440	0.103	2	107.5440	0.103	2	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[6]C[6]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[6]O)	O(CC[6a]C[6])(CC[6a]O)	C(C[6a]C[6a]2)(C[6]C[6]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[6]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])(CC[6a]O)	112.0330	0.000	1	112.0330	0.000	1	112.0330	0.000	1	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:3:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:N-3:	C(C[6a]C[6a]2)(NPtH)(ON)	C[6a](C[6a]C[6a]H)2(CNO)	O(CC[6a]N)(NPtC)	C(C[6a]C[6a]2)(NPtH)(ON)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(NPtC)	113.5785	0.978	2	113.5785	0.956	2	113.5785	0.956	2	113.4054	6.549	49	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(CH3)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(CH3)	120.7000	0.000	1	120.7000	0.000	1	118.7420	7.668	2	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(CH3)	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(CH3)	116.7840	0.000	1	116.7840	0.000	1	118.7420	7.668	2	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:S-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(SCOO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(SCOO)	114.6690	0.000	1	114.6690	0.000	1	114.6690	0.000	1	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[5a,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[5a,6a]C[6a])(CCH)(OC)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[5a,6a]C[6a])(CCH)(OC)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]C)(CCHH)	113.0535	3.434	2	113.0535	11.795	2	113.0535	11.795	2	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:B-4:	C(C[6a]C[6a]2)(CC[6a]O)(OB)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(BC3)	C(C[6a]C[6a]2)(CC[6a]O)(OB)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(BC3)	117.2940	0.000	1	117.2940	0.000	1	117.2940	0.000	1	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(CC3)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC3)	108.0470	0.000	1	108.0470	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO)	O(CC[6a]C)(CCCH)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCCH)	118.7270	0.000	1	118.7270	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCHH)	119.5760	0.000	1	119.5760	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CC3)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC3)	115.5540	0.000	1	115.5540	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCCH)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCCH)	109.4970	0.000	1	109.4970	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCHH)	110.7536	1.218	5	110.7536	1.483	5	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	109.0340	0.000	1	109.0340	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCI)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CCI)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	117.1080	0.000	1	117.1080	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CCS)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CCS)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	117.1080	0.000	1	117.1080	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CC[4]H)(OC)	C[6a](C[6a]C[6a]O)2(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[4]H)(OC)	C[6a](C[6a]C[6a]O)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	119.3540	0.000	1	119.3540	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CC[5]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CC3)	C(C[6a]C[6a]2)(CC[5]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CC3)	115.5845	0.006	2	115.5845	0.000	2	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CC[5]H)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[5]H)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCHH)	111.3560	0.587	3	111.3560	0.345	3	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	117.0180	0.000	1	117.0180	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C[5])(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]C[5])(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	114.1000	0.000	1	114.1000	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]H)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]H)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	109.8960	0.501	6	109.8960	0.251	6	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CHN)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CHN)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCHH)	115.6118	2.485	4	115.6118	6.175	4	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CHS)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CHS)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CH3)	117.7680	0.000	1	117.7680	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CN[5]C)(OC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CN[5]C)(OC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCHH)	119.1380	0.000	1	119.1380	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CN[5]C)(OC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CN[5]C)(OC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCHH)	118.8170	0.000	1	118.8170	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(CN[5a]C)(OC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CN[5a]C)(OC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(CCHH)	118.4140	0.000	1	118.4140	0.000	1	113.7168	14.422	35	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(CCH)(OP)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CCH)(OP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(PO3)	115.2200	0.000	1	115.2200	0.000	1	113.7444	5.676	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(CC[6a]C)(OP)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CC[6a]C)(OP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(PO3)	115.5580	0.000	1	115.5580	0.000	1	113.7444	5.676	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(CC[6a]O)(OP)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(PN3)	C(C[6a]C[6a]2)(CC[6a]O)(OP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(PN3)	114.3250	0.000	1	114.3250	0.000	1	113.7444	5.676	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(CHH)(OP)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(PN3)	C(C[6a]C[6a]2)(CHH)(OP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(PN3)	109.9395	0.250	2	109.9395	0.062	2	113.7444	5.676	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(CHP)(OP)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CHP)(OP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(PO3)	114.8760	0.409	2	114.8760	0.167	2	113.7444	5.676	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(CHS)(OP)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(PO3)	C(C[6a]C[6a]2)(CHS)(OP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(PO3)	115.2210	0.000	1	115.2210	0.000	1	113.7444	5.676	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:S-4:	C(C[6a]C[6a]2)(CCH)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CCH)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(SCOO)	113.1510	1.305	3	113.1510	1.702	3	113.3792	0.934	6	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:S-4:	C(C[6a]C[6a]2)(CC[6a]H)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CC[6a]H)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(SCOO)	112.8210	0.000	1	112.8210	0.000	1	113.3792	0.934	6	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:S-4:	C(C[6a]C[6a]2)(CHI)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CHI)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]C)(SCOO)	113.8830	0.000	1	114.0005	0.028	2	113.3792	0.934	6	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:S-4:	C(C[6a]C[6a]2)(CHI)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(SCOO)	C(C[6a]C[6a]2)(CHI)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(SCOO)	114.1180	0.000	1	114.0005	0.028	2	113.3792	0.934	6	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(CCH)(OSi)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(SiC3)	C(C[6a]C[6a]2)(CCH)(OSi)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(SiC3)	114.3390	0.000	1	114.3390	0.000	1	113.9707	0.754	3	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(CCH)(OSi)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]C)(SiC3)	C(C[6a]C[6a]2)(CCH)(OSi)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(SiC3)	114.5940	0.000	1	114.5940	0.000	1	113.9707	0.754	3	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(CC[5]C)(OSi)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(SiC3)	C(C[6a]C[6a]2)(CC[5]C)(OSi)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(CC[6a]C)(SiC3)	112.9790	0.000	1	112.9790	0.000	1	113.9707	0.754	3	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[4]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:P-4:	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[6a](C[6a]C[6a]H)2(CC[4]O)	O(CC[6a]C[4])(PC[6a]OO)	C(C[6a]C[6a]2)(C[4]C[4]2)(OP)	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	O(CC[6a]C[4])(PC[6a]OO)	112.1207	0.603	3	112.1207	0.363	3	112.1207	0.363	3	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:B-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(OB)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(BFFO)	C(C[6a]C[6a]2)(C[5]C[5]2)(OB)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(BFFO)	114.3605	0.305	2	114.3605	0.093	2	114.3605	0.093	2	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(CH3)	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(CH3)	116.3970	0.000	1	116.3970	0.000	1	116.3970	0.000	1	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(OSi)	C[6a](C[6a]C[6a]H)2(CC[6]O)	O(CC[6a]C[6])(SiC3)	C(C[6a]C[6a]2)(C[6]C[6]2)(OSi)	C[6a](C[6a]C[6a]H)2(CC[6]O){1|C<3>,2|H<1>}	O(CC[6a]C[6])(SiC3)	113.8620	0.000	2	113.8620	0.000	2	113.8620	0.000	2	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NFeH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO)	O(CC[6a]N)(CH3)	C(C[6a]C[6a]2)(NFeH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CH3)	112.6097	0.807	3	112.6097	0.650	3	114.7774	3.473	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NRhH)(OC)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CNO)	O(CC[6a]N)(CCHH)	C(C[6a]C[6a]2)(NRhH)(OC)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CCHH)	115.8585	0.111	2	115.8585	0.012	2	114.7774	3.473	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NRhH)(OC)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CNO)	O(CC[6a]N)(CH3)	C(C[6a]C[6a]2)(NRhH)(OC)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CH3)	116.0790	0.393	2	116.0790	0.155	2	114.7774	3.473	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(NRuH)(OC)	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CNO)	O(CC[6a]N)(CCHH)	C(C[6a]C[6a]2)(NRuH)(OC)	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]H)(CNO){1|C<3>,2|H<1>}	O(CC[6a]N)(CCHH)	116.5150	0.000	1	116.5150	0.000	1	114.7774	3.473	8	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:P-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Si-4:	C(C[6a]C[6a]2)(PZr2)(OSi)	C[6a](C[6a]C[6a]Zr)(C[6a]C[6a]H)(COP)	O(CC[6a]P)(SiC3)	C(C[6a]C[6a]2)(PZr2)(OSi)	C[6a](C[6a]C[6a]Zr)(C[6a]C[6a]H)(COP){1|C<3>,2|H<1>}	O(CC[6a]P)(SiC3)	117.8820	0.000	1	117.8820	0.000	1	117.8820	0.000	1	114.0412	9.202	75	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	3:6:	C[6a]-3:C[5]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:Nb-6:	C(C[6a]C[6a]2)(C[5]C[5]2)(ONb)	C[6a](C[6a]C[6a]H)2(CC[5]O)	O(CC[6a]C[5])(NbCl4O)	C(C[6a]C[6a]2)(C[5]C[5]2)(ONb)	C[6a](C[6a]C[6a]H)2(CC[5]O){1|C<3>,2|H<1>}	O(CC[6a]C[5])(NbCl4O)	114.6440	0.020	2	114.6440	0.000	2	114.6440	0.000	2	114.6440	0.000	2	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(CCH)(OB)	C[6a](C[6a]C[6a]H)2(CCO)	O(BC[6a]2C[5])(CC[6a]C)	C(C[6a]C[6a]2)(CCH)(OB)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(BC[6a]2C[5])(CC[6a]C)	120.3220	0.000	1	120.3220	0.000	1	112.0495	16.904	6	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(CCH)(OB)	C[6a](C[6a]C[6a]H)2(CCO)	O(BC[6a]3)(CC[6a]C)	C(C[6a]C[6a]2)(CCH)(OB)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(BC[6a]3)(CC[6a]C)	110.3040	0.863	4	110.3040	0.745	4	112.0495	16.904	6	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(CHH)(OB)	C[6a](C[6a]C[6a]H)2(CCO)	O(BC[6a]3)(CC[6a]C)	C(C[6a]C[6a]2)(CHH)(OB)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(BC[6a]3)(CC[6a]C)	110.7590	0.000	1	110.7590	0.000	1	112.0495	16.904	6	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(CCC)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(CCC)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]HH)(CC[6a]C)	107.6820	0.000	1	107.6820	0.000	1	115.1820	21.089	6	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO)	O(CC[6a]CH)(CC[6a]C)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]CH)(CC[6a]C)	119.2430	0.000	1	119.2430	0.000	1	115.1820	21.089	6	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO)	O(CC[6a]CH)(CC[6a]C)	C(C[6a]C[6a]2)(CCH)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO){1|C<3>,2|H<1>}	O(CC[6a]CH)(CC[6a]C)	119.5030	0.000	1	119.5030	0.000	1	115.1820	21.089	6	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO)	O(CC[6a]CO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(CC[6a]CO)(CC[6a]C)	114.8880	2.624	3	114.8880	6.886	3	115.1820	21.089	6	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C[5]-4:C-3:	C(C[6a]C[6a]2)(CP[6]Fe)(OC[5])	C[6a](C[6a]C[6a]H)2(CCO)	O(C[5]C[5]2Fe)(CC[6a]C)	C(C[6a]C[6a]2)(CP[6]Fe)(OC[5])	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(C[5]C[5]2Fe)(CC[6a]C)	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	P-4:C-3:	C(C[6a]C[6a]2)(CCH)(OP)	C[6a](C[6a]C[6a]H)2(CCO)	O(PC[6a]BN)(CC[6a]C)	C(C[6a]C[6a]2)(CCH)(OP)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(PC[6a]BN)(CC[6a]C)	110.4190	0.000	1	110.4190	0.000	1	110.4190	0.000	1	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	P[6]-4:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(OP[6])	C[6a](C[6a]C[6a]H)2(CCO)	O(P[6]O[6]2O)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2)(OP[6])	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(P[6]O[6]2O)(CC[6a]C)	110.8270	0.000	1	110.8270	0.000	1	110.8270	0.000	1	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	S-4:C-3:	C(C[6a]C[6a]2)(CCF)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CCF)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6a]C)	116.3000	0.000	1	116.3000	0.000	1	113.6681	1.662	28	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	S-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO)	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCO){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6a]C)	111.9580	0.000	1	111.9580	0.000	1	113.6681	1.662	28	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	S-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,1|H<1>,1|O<2>}	O(SC[6a]OO)(CC[6a]C)	113.4400	0.304	2	113.2303	0.361	22	113.6681	1.662	28	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	S-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6a]C)	113.2094	0.624	20	113.2303	0.361	22	113.6681	1.662	28	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	S-4:C-3:	C(C[6a]C[6a]2)(CC[6a]H)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]H)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6a]C)	115.2500	0.000	3	115.2500	0.000	3	113.6681	1.662	28	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	S-4:C-3:	C(C[6a]C[6a]2)(CFH)(OS)	C[6a](C[6a]C[6a]H)2(CCO)	O(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CFH)(OS)	C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>}	O(SC[6a]OO)(CC[6a]C)	117.6330	0.000	1	117.6330	0.000	1	113.6681	1.662	28	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(NC[6a]Ni)(OB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CNO)	O(BC[6a]3)(CC[6a]N)	C(C[6a]C[6a]2)(NC[6a]Ni)(OB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CNO){1|C<3>,2|H<1>}	O(BC[6a]3)(CC[6a]N)	117.8400	0.000	1	117.8400	0.000	1	119.2205	3.812	2	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	B-4:C-3:	C(C[6a]C[6a]2)(NNiC)(OB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CNO)	O(BC[6a]3)(CC[6a]N)	C(C[6a]C[6a]2)(NNiC)(OB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CNO){1|C<3>,2|H<1>}	O(BC[6a]3)(CC[6a]N)	120.6010	0.000	1	120.6010	0.000	1	119.2205	3.812	2	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	Ga-4:C-3:	C(C[6a]C[6a]2)(NC[6a]Ga)(OGa)	C[6a](C[6a]C[6a]F)2(CNO)	O(GaC[6a]2N)(CC[6a]N)	C(C[6a]C[6a]2)(NC[6a]Ga)(OGa)	C[6a](C[6a]C[6a]F)2(CNO){1|C<3>,2|F<1>}	O(GaC[6a]2N)(CC[6a]N)	116.8660	0.000	1	116.8660	0.000	1	116.8660	0.000	1	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:C-3:	P-4:C-3:	C(C[6a]C[6a]2)(NRuH)(OP)	C[6a](C[6a]C[6a]H)2(CNO)	O(PC[6a]2Ru)(CC[6a]N)	C(C[6a]C[6a]2)(NRuH)(OP)	C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>}	O(PC[6a]2Ru)(CC[6a]N)	114.0670	0.000	1	114.0670	0.000	1	114.0670	0.000	1	113.7671	8.031	47	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:3:2:	3:3:3:	5:3:	C[6,6]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:C-3:	Nb[3]-5:C-3:	C(C[6,6]C[3x6]2)(C[6a]C[6a]2)(ONb[3])	C[6a](C[6a]C[6a]C)2(CC[6,6]O)	O(Nb[3]P[3,5,6]2OO)(CC[6,6]C[6a])	C(C[6,6]C[3x6]2)(C[6a]C[6a]2)(ONb[3])	C[6a](C[6a]C[6a]C)2(CC[6,6]O){1|C<3>,2|H<1>}	O(Nb[3]P[3,5,6]2OO)(CC[6,6]C[6a])	111.8460	0.714	3	111.8460	0.509	3	111.8460	0.509	3	111.8460	0.509	3	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:4:2:	3:3:3:	3:1:	C[6a]-3:C-4:O-2:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a,6a]C[6a])(CCCH)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]C)(H)	112.4000	0.000	1	112.4000	0.000	1	113.8250	14.809	4	116.0015	20.299	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:4:2:	3:3:3:	3:1:	C[6a]-3:C-4:O-2:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CF3)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a,6a]C[6a])(CF3)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]C)(H)	119.5720	0.000	1	119.5720	0.000	1	113.8250	14.809	4	116.0015	20.299	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:4:2:	3:3:3:	3:1:	C[6a]-3:C-4:O-2:	C[6a,6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]C)(H)	111.6640	0.173	2	111.6640	0.030	2	113.8250	14.809	4	116.0015	20.299	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:4:2:	3:3:3:	3:1:	C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(OH)	C[6a](C[6a]N[6a]O)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCHH)(OH)	C[6a](C[6a]N[6a]O)2(CCO){1|C<3>,2|C<4>}	O(CC[6a]C)(H)	120.0240	0.000	1	120.0240	0.000	1	120.3545	0.218	2	116.0015	20.299	6	113.3701	4.684	10119	113.3701	4.684	10119
930	643	893	0:SP2_SP2_SP2	C	C[6a]	O	3:4:2:	3:3:3:	3:1:	C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(CH3)(OH)	C[6a](C[6a]N[6a]O)2(CCO)	O(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(OH)	C[6a](C[6a]N[6a]O)2(CCO){1|C<3>,2|C<4>}	O(CC[6a]C)(H)	120.6850	0.000	1	120.6850	0.000	1	120.3545	0.218	2	116.0015	20.299	6	113.3701	4.684	10119	113.3701	4.684	10119