930	727	880	0:SP2_SP2_SP3	C	C[5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a]-3:C-3:Si-4:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC)	Si(CC[5a]C)(CH3)3	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC){1|C<4>,1|H<1>,2|C<3>}	Si(CC[5a]C)(CH3)3	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	122.3717	56.692	3	122.3717	56.692	3
930	727	880	0:SP2_SP2_SP3	C	C[5a]	Si	3:4:1:	3:2:3:	3:4:4:4:	C[5a]-3:Si-4:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:C-4:C-4:C-4:	C(C[5a]C[5a,6a]O[5a])(SiC3)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(O[5a]C[5a,6a])(CSiH)	Si(CC[5a]H)(CH3)3	C(C[5a]C[5a,6a]O[5a])(SiC3)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(O[5a]C[5a,6a])(CSiH){1|H<1>,3|C<3>}	Si(CC[5a]H)(CH3)3	130.0530	0.000	1	130.0530	0.000	1	130.0530	0.000	1	130.0530	0.000	1	122.3717	56.692	3	122.3717	56.692	3
930	727	880	0:SP2_SP2_SP3	C	C[5a]	Si	3:4:2:	3:2:3:	3:4:4:4:	C[5a]-3:Si-4:C-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(SiC3)(CC)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC)	Si(CC[5a]C)(CH3)3	C(C[5a]C[5a]O[5a])(SiC3)(CC)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC){1|C<3>}	Si(CC[5a]C)(CH3)3	122.0580	0.000	1	122.0580	0.000	1	122.0580	0.000	1	122.0580	0.000	1	122.3717	56.692	3	122.3717	56.692	3
930	727	892	0:SP2_SP2_SP3	C	C[5a]	N	3:4:1:	3:3:3:	4:3:1:1:	C[5a]-3:N-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(NCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5]HH)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(NCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	N(CC[5]HH)(CC[5a]O)(H)2	116.4560	0.000	1	116.4560	0.000	1	116.4560	0.000	1	116.4560	0.000	1	116.4560	0.000	1	116.4560	0.000	1
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	2:3:1:	3:3:3:	6:3:	O-2:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	B[5x3,5x5,20x6]-6:C-3:	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CC[5a]O)	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CC[5a]O)	111.3850	0.000	1	111.3850	0.000	1	111.3850	0.000	1	111.3850	0.000	1	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.7970	0.843	3	111.7970	0.711	3	111.8080	0.421	5	111.6631	0.342	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO){1|C<3>,1|N<3>}	O(CC[5a]O)(CCHH)	111.4630	0.000	1	111.4630	0.000	1	111.8080	0.421	5	111.6631	0.342	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO){2|H<1>}	O(CC[5a]O)(CH3)	112.1860	0.000	1	112.1860	0.000	1	111.8080	0.421	5	111.6631	0.342	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]O[5a])(OC)(O)	C[5a](N[5a]C[5a])(O[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a]O[5a])(OC)(O)	C[5a](N[5a]C[5a])(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	111.3010	0.013	2	111.3010	0.000	2	111.3010	0.000	2	111.6631	0.342	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(H)	114.2656	2.268	10	114.2656	5.144	10	114.0805	4.588	12	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]O)(H)	113.1550	1.452	2	113.1550	2.109	2	114.0805	4.588	12	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(H)	118.1190	0.000	1	118.3595	0.116	2	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(H)	118.6000	0.000	1	118.3595	0.116	2	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(H)	113.6150	1.521	33	113.6150	2.312	33	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)(H)	112.0210	0.000	1	113.2694	1.369	5	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	O(CC[5a]O)(H)	113.5815	1.085	4	113.2694	1.369	5	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO){2|H<1>}	O(CC[5a]O)(H)	112.4525	0.870	2	112.4525	0.758	2	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(H)	117.3040	0.242	4	117.4337	0.337	12	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(H)	118.2920	0.177	2	117.4337	0.337	12	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Fe<6>,1|C<3>}	O(CC[5a]O)(H)	117.2190	0.000	1	117.4337	0.337	12	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Os<6>,1|H<1>}	O(CC[5a]O)(H)	116.6550	0.000	1	117.4337	0.337	12	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Ru<6>,1|H<1>}	O(CC[5a]O)(H)	116.7150	0.000	1	117.4337	0.337	12	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(H)	117.6053	0.591	3	117.4337	0.337	12	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(H)	112.5980	0.171	2	113.8768	4.147	6	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(H)	113.3993	0.644	3	113.8768	4.147	6	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|H<1>}	O(CC[5a]O)(H)	117.8670	0.000	1	113.8768	4.147	6	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(H)	115.9953	0.289	3	115.9953	0.083	3	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(H)	112.6300	0.000	1	112.6300	0.000	1	114.5367	4.639	64	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(H)	116.8290	1.218	2	116.8290	1.483	2	113.8808	8.395	8	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(H)	111.5343	0.948	3	113.2168	7.763	5	113.8808	8.395	8	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(H)	113.7370	0.000	1	113.2168	7.763	5	113.8808	8.395	8	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)(H)	117.7440	0.000	1	113.2168	7.763	5	113.8808	8.395	8	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(H)	111.3040	0.000	1	111.3040	0.000	1	113.8808	8.395	8	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(H)	113.7860	0.000	1	113.7860	0.000	1	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(H)	112.4400	0.000	1	112.4400	0.000	1	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(H)	111.5785	1.183	2	111.5785	1.399	2	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|H<1>}	O(CC[5a]O)(H)	114.9250	0.000	1	113.8290	1.901	14	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(H)	114.7084	0.592	5	113.8290	1.901	14	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(H)	113.0220	1.681	6	113.8290	1.901	14	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(H)	113.4550	0.000	1	113.8290	1.901	14	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	O(CC[5a]O)(H)	113.5520	0.000	1	113.8290	1.901	14	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(H)	112.9170	0.000	1	112.9170	0.000	1	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(H)	113.0687	1.100	10	112.7271	1.657	12	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	O(CC[5a]O)(H)	111.0190	0.573	2	112.7271	1.657	12	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|H<1>}	O(CC[5a]O)(H)	112.4360	0.000	1	112.4360	0.000	1	113.1583	1.915	32	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:1:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]N[5a]2)(OH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]N[5a]2)(OH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)(H)	112.0720	0.000	1	112.0720	0.000	1	112.0720	0.000	1	114.0470	4.359	117	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(OC[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]O)	107.6590	0.000	1	107.6590	0.000	1	109.3687	3.277	3	109.3687	3.277	3	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(OC[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(C[6a]C[6a]2)(CC[5a]O)	110.2235	1.473	2	110.2235	2.169	2	109.3687	3.277	3	109.3687	3.277	3	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)(CCHH)	110.6600	0.000	1	110.6600	0.000	1	111.5357	2.243	12	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)(CH3)	114.0740	0.000	1	114.0740	0.000	1	111.5357	2.243	12	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|N<3>,2|C<4>,2|H<1>}	O(CC[5a]O)(CCHH)	111.0940	0.000	1	112.3677	1.421	3	111.5357	2.243	12	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	113.0045	0.640	2	112.3677	1.421	3	111.5357	2.243	12	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[5,6])(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[5,6])(N[5a]N[5a])(COO){1|H<1>,1|O<2>,2|C<4>}	O(CC[5a]O)(CH3)	112.2110	0.000	1	112.2110	0.000	1	111.5357	2.243	12	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	112.4210	0.000	1	112.4210	0.000	1	111.5357	2.243	12	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO){1|C<4>,1|N<3>}	O(CC[5a]O)(CCHH)	110.3918	1.091	5	110.3918	1.191	5	111.5357	2.243	12	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]S[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]S[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)(CCHH)	111.1410	0.000	1	111.1410	0.000	1	111.1410	0.000	1	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	113.4680	0.000	1	111.1007	4.264	3	110.8993	1.796	6	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	109.9170	0.348	2	111.1007	4.264	3	110.8993	1.796	6	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	110.7710	0.000	1	110.7710	0.000	1	110.8993	1.796	6	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CC3)	110.6615	0.448	2	110.6615	0.200	2	110.8993	1.796	6	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO){1|C<4>,1|O<2>}	O(CC[5a]O)(CH3)	112.5490	0.000	1	112.5490	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	O(CC[5a]O)(CH3)	110.7370	1.051	3	110.8253	1.482	6	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){2|C<4>}	O(CC[5a]O)(CH3)	110.9137	1.605	3	110.8253	1.482	6	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CCHH)	111.1410	0.000	1	111.1410	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.8280	1.486	4	111.8280	2.207	4	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.7215	0.921	2	112.7215	0.849	2	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	111.3008	0.765	5	111.7199	0.765	19	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|I<1>}	O(CC[5a]O)(CH3)	112.6553	0.685	3	111.7199	0.765	19	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(CH3)	111.3050	0.721	6	111.7199	0.765	19	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|O<2>}	O(CC[5a]O)(CH3)	112.4435	0.033	2	111.7199	0.765	19	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.8303	1.063	3	111.7199	0.765	19	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.5000	0.000	1	111.8570	0.625	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<4>}	O(CC[5a]O)(CCHH)	112.7630	0.000	1	111.8570	0.625	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|H<1>}	O(CC[5a]O)(CCHH)	111.3080	0.000	1	111.8570	0.625	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO){2|C<4>,2|O<2>}	O(CC[5a]O)(CCHH)	111.9717	0.204	3	111.9717	0.042	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	112.3840	0.000	1	112.3840	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO)	O(CC[5a]O)(CCCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO){3|C<3>}	O(CC[5a]O)(CCCH)	110.6040	0.000	1	110.6040	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CCHH)	111.4620	1.458	5	111.5466	1.250	14	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	110.9693	1.123	3	111.5466	1.250	14	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.9057	0.826	6	111.5466	1.250	14	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CH3)	111.7258	1.135	4	111.5294	1.201	7	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	112.2000	0.000	1	111.5294	1.201	7	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|O<2>}	O(CC[5a]O)(CH3)	110.8015	1.295	2	111.5294	1.201	7	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	112.4242	0.404	5	112.4714	0.168	7	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	O(CC[5a]O)(CCHH)	112.5895	0.562	2	112.4714	0.168	7	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	110.1220	0.000	1	110.1220	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)(CH3)	111.3710	0.867	2	111.1627	0.506	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]O)(CH3)	110.7460	0.000	1	111.1627	0.506	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	110.9740	0.000	1	110.9740	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.9650	0.000	1	111.9650	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CH3)	113.1490	0.000	1	113.1490	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO){3|C<3>}	O(CC[5a]O)(CH3)	111.8870	0.911	2	111.8870	0.829	2	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){3|C<3>}	O(CC[5a]O)(CCHH)	112.2620	0.000	1	112.2620	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){1|C<4>,2|C<3>}	O(CC[5a]O)(CH3)	111.5370	0.000	1	111.5370	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){1|N<3>,2|C<3>}	O(CC[5a]O)(CCHH)	111.6355	0.045	2	112.3773	1.652	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){3|C<3>}	O(CC[5a]O)(CCHH)	113.8610	0.000	1	112.3773	1.652	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO){2|C<3>}	O(CC[5a]O)(CH3)	110.5900	0.000	1	110.5900	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CCHH)	111.8775	0.795	2	111.8775	0.633	2	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.1413	2.186	3	112.1413	4.778	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.4620	0.000	1	111.4620	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)(CCHH)	111.9377	0.620	3	111.9162	0.328	5	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.8840	0.737	2	111.9162	0.328	5	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|B<4>}	O(CC[5a]O)(CCHH)	112.7870	0.000	1	111.4210	1.187	24	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	110.8430	1.363	3	111.4210	1.187	24	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(CCHH)	112.1033	0.941	3	111.4210	1.187	24	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	O(CC[5a]O)(CCHH)	112.2780	0.000	1	111.4210	1.187	24	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	O(CC[5a]O)(CCHH)	111.7680	0.000	1	111.4210	1.187	24	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|N<3>}	O(CC[5a]O)(CCHH)	111.0312	0.859	13	111.4210	1.187	24	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Rh<9>}	O(CC[5a]O)(CCHH)	112.5130	1.864	2	111.4210	1.187	24	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	111.8402	0.476	8	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(CH3)	111.1388	0.563	5	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Co<5>}	O(CC[5a]O)(CH3)	112.8370	0.000	1	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	O(CC[5a]O)(CH3)	111.5365	1.975	2	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	O(CC[5a]O)(CH3)	111.8800	0.905	6	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Re<6>}	O(CC[5a]O)(CH3)	111.7765	0.490	4	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Ru<6>}	O(CC[5a]O)(CH3)	113.5875	0.851	2	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|W<8>}	O(CC[5a]O)(CH3)	111.3620	0.074	2	111.8204	0.776	30	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	113.4765	0.849	2	113.4765	0.721	2	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|B<4>}	O(CC[5a]O)(CCHH)	111.7850	0.000	1	111.5735	0.679	4	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.6830	0.000	1	111.5735	0.679	4	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(CCHH)	111.4130	1.389	2	111.5735	0.679	4	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	112.1250	0.000	1	112.0420	0.728	9	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(CH3)	112.0464	0.983	7	112.0420	0.728	9	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|H<1>}	O(CC[5a]O)(CH3)	111.9280	0.000	1	112.0420	0.728	9	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	114.0635	0.657	2	114.0635	0.432	2	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(CCHH)	112.2263	0.592	3	112.2263	0.350	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CC3)	110.3880	0.000	1	110.3880	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.5580	0.000	1	111.5580	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	111.2325	0.657	2	111.2325	0.432	2	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	111.0350	0.000	1	111.0350	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	112.0250	0.000	1	112.0250	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.1600	0.000	1	110.9853	0.155	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CCHH)	110.8980	0.513	2	110.9853	0.155	3	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CH3)	112.5360	0.000	1	112.5360	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CCHH)	112.6740	0.000	1	112.6740	0.000	1	111.7511	1.022	180	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	109.8760	0.086	2	109.8760	0.007	2	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CCHH)	113.4640	0.000	1	112.6390	3.818	5	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.4327	2.192	4	112.6390	3.818	5	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	110.2730	0.000	1	110.2730	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|C<3>,1|N<3>}	O(CC[5a]O)(CH3)	111.3427	0.337	11	111.2432	0.222	12	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|Cl<1>,1|C<3>}	O(CC[5a]O)(CH3)	110.1480	0.000	1	111.2432	0.222	12	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|H<1>}	O(CC[5a]O)(CCHH)	109.7430	0.000	1	109.7430	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	111.3430	0.000	1	111.3430	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	110.4370	0.000	1	111.0355	0.716	2	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO){1|O<2>,3|C<3>}	O(CC[5a]O)(CCHH)	111.6340	0.000	1	111.0355	0.716	2	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	112.1780	0.000	1	112.1780	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(CCCH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(CCCH)	109.3630	0.000	1	109.3630	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(CCHH)	110.8940	0.000	1	110.8940	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	110.1880	0.000	1	111.6030	4.004	2	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|C<3>}	O(CC[5a]O)(CH3)	113.0180	0.000	1	111.6030	4.004	2	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	O(CC[5a]O)(CCCH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CCCH)	112.9200	0.000	1	112.9200	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	110.7027	1.624	4	111.1936	3.183	5	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)(CH3)	113.1570	0.000	1	111.1936	3.183	5	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(COO){1|C<4>,2|C<3>}	O(CC[5a]O)(CH3)	112.0970	0.000	1	112.0970	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	109.9500	0.344	2	109.9500	0.118	2	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	112.2900	0.000	1	112.2900	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CCHH)	110.9160	0.000	1	110.9160	0.000	1	111.2757	1.664	40	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	O(CC[5a]O)(CCHH)	111.7245	0.095	2	111.7245	0.009	2	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)(CCHH)	112.1046	1.582	8	112.1046	2.502	8	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)(CCHH)	111.9830	0.000	1	111.9830	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<4>,1|N<3>}	O(CC[5a]O)(CCHH)	112.0670	0.000	1	112.0670	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CH3)	111.8103	0.338	3	111.8103	0.114	3	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CCHH)	110.8390	0.000	1	110.8390	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.3080	0.000	1	111.3080	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CCHH)	110.7795	0.653	2	110.7795	0.426	2	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CH3)	112.2640	0.000	1	112.2640	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CCHH)	111.9135	0.645	4	111.9135	0.416	4	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CH3)	113.1270	0.000	1	113.1270	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.0240	0.000	1	111.0240	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)(CH3)	112.7450	0.000	1	112.7450	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){1|C<2>,1|S<2>}	O(CC[5a]O)(CCHH)	111.4380	0.000	1	111.4380	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|I<1>}	O(CC[5a]O)(CCHH)	111.2040	0.000	1	110.8121	0.338	9	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	O(CC[5a]O)(CCHH)	110.2710	0.000	1	110.8121	0.338	9	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CCHH)	111.0233	0.078	3	110.8121	0.338	9	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	O(CC[5a]O)(CCHH)	110.7343	1.008	3	110.8121	0.338	9	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)(CCHH)	110.5610	0.000	1	110.8121	0.338	9	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|C<3>}	O(CC[5a]O)(CH3)	111.7340	0.000	1	111.6102	1.122	5	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	O(CC[5a]O)(CH3)	110.7770	0.000	1	111.6102	1.122	5	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	111.9930	0.000	1	111.6102	1.122	5	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	O(CC[5a]O)(CH3)	111.7735	1.892	2	111.6102	1.122	5	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	111.7640	0.000	1	111.7640	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(CCHH)	112.3225	0.671	2	112.3225	0.450	2	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|Pd<4>}	O(CC[5a]O)(CH3)	111.2230	0.000	1	111.3866	0.243	7	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	111.1252	0.375	4	111.3866	0.243	7	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	O(CC[5a]O)(CH3)	111.9910	0.057	2	111.3866	0.243	7	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	O(CC[5a]O)(CCHH)	112.5800	0.000	1	112.5800	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CH3)	112.9200	0.000	1	112.1340	0.314	8	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	112.2835	0.723	2	112.1340	0.314	8	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(CH3)	112.0540	0.000	1	112.1340	0.314	8	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)(CH3)	111.5035	0.183	2	112.1340	0.314	8	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(CH3)	112.2620	0.383	2	112.1340	0.314	8	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CH3)	111.0120	0.724	2	111.0120	0.524	2	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO){1|C<3>,3|C<4>}	O(CC[5a]O)(CH3)	111.0490	0.000	1	111.0490	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	113.5505	0.023	2	113.5250	0.445	6	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	O(CC[5a]O)(CCHH)	113.5122	0.861	4	113.5250	0.445	6	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	O(CC[5a]O)(CCHH)	112.4520	2.137	3	112.4520	4.567	3	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO){1|O<1>,2|C<3>}	O(CC[5a]O)(CCHH)	110.0440	0.000	1	110.0440	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO){1|Pd<4>}	O(CC[5a]O)(CH3)	110.9350	0.000	1	110.9350	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.2595	1.556	6	111.9467	3.221	14	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CCHH)	112.4621	1.883	8	111.9467	3.221	14	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CH3)	111.6345	0.617	2	111.6345	0.381	2	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	112.3420	0.000	1	111.8470	0.490	2	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CCHH)	111.3520	0.000	1	111.8470	0.490	2	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)(CH3)	111.0250	0.000	1	111.0250	0.000	1	111.8154	1.409	94	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a,5a]N[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,5a]N[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO){1|N<2>,3|C<3>}	O(CC[5a]O)(CCHH)	110.5290	0.000	1	110.5290	0.000	1	110.5290	0.000	1	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CH3)	111.9240	0.839	2	111.9240	0.703	2	111.7574	1.762	5	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)(CCHH)	111.8720	0.000	1	111.8720	0.000	1	111.7574	1.762	5	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)(CCHH)	113.2910	0.000	1	113.2910	0.000	1	111.7574	1.762	5	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(COO){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	O(CC[5a]O)(CH3)	109.7760	0.000	1	109.7760	0.000	1	111.7574	1.762	5	111.6848	1.285	339	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C[5]-4:C-3:	C(C[5a]C[5a,6]N[5a])(OC[5])(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	O(C[5]C[5]2H)(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC[5])(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|C<3>,1|C<4>,3|H<1>}	O(C[5]C[5]2H)(CC[5a]O)	114.7640	0.000	1	114.7640	0.000	1	114.7640	0.000	1	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]HH)(CC[5a]O)	111.8620	0.000	1	111.8620	0.000	1	111.3900	1.636	7	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	O(CC[6a]HH)(CC[5a]O)	111.5350	0.000	1	112.4075	1.523	2	111.3900	1.636	7	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	O(CC[6a]HH)(CC[5a]O)	113.2800	0.000	1	112.4075	1.523	2	111.3900	1.636	7	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	O(CC[6a]HH)(CC[5a]O)	110.7632	1.215	4	110.7632	1.476	4	111.3900	1.636	7	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	O(C[6]C[6]2H)(CC[5a]O)	110.7740	0.000	1	110.7740	0.000	1	111.7615	1.950	2	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	O(C[6]C[6]2H)(CC[5a]O)	112.7490	0.000	1	112.7490	0.000	1	111.7615	1.950	2	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]O[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(C[5]C[5,6]C[5]C)(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(C[5]C[5,6]C[5]C)(CC[5a]O)	109.4930	0.000	1	109.4930	0.000	1	109.4930	0.000	1	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	O(CC[6a]CH)(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	O(CC[6a]CH)(CC[5a]O)	111.9750	0.000	1	111.9750	0.000	1	111.4380	0.220	3	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[6]HH)(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	O(CC[6]HH)(CC[5a]O)	111.1100	0.000	1	111.1695	0.007	2	111.4380	0.220	3	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[6]HH)(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	O(CC[6]HH)(CC[5a]O)	111.2290	0.000	1	111.1695	0.007	2	111.4380	0.220	3	111.5589	2.082	14	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]2)(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]2)(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5a]O)(H)	116.2060	0.000	1	116.2060	0.000	1	116.2060	0.000	1	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CC[5a]O)(H)	115.7570	0.000	1	115.7570	0.000	1	116.3754	3.918	17	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|F<1>,1|H<1>,2|C<3>}	O(CC[5a]O)(H)	113.7195	0.118	2	115.0643	1.305	8	116.3754	3.918	17	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(H)	115.5125	0.927	6	115.0643	1.305	8	116.3754	3.918	17	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(H)	117.7633	2.000	7	117.7633	3.999	7	116.3754	3.918	17	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(H)	117.7680	0.000	1	117.7680	0.000	1	116.3754	3.918	17	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	O(CC[5a]O)(H)	115.6145	0.187	2	115.6145	0.035	2	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)(H)	118.1900	0.000	1	118.1900	0.000	1	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)(H)	114.0855	0.639	2	114.0855	0.408	2	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)(H)	116.6900	0.000	1	116.6900	0.000	1	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	O(CC[5a]O)(H)	115.7365	0.711	2	115.7365	0.505	2	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)(H)	113.4890	0.000	1	114.6810	1.308	5	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	O(CC[5a]O)(H)	114.9790	1.073	4	114.6810	1.308	5	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	O(CC[5a]O)(H)	115.3110	0.000	1	114.5215	1.247	2	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<4>}	O(CC[5a]O)(H)	113.7320	0.000	1	114.5215	1.247	2	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(H)	113.2350	0.000	1	113.2350	0.000	1	115.0897	1.862	16	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	O(CC[5a]O)(H)	112.9760	0.000	1	112.9760	0.000	1	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)(H)	112.7240	0.000	1	112.7240	0.000	1	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(H)	113.3495	1.027	2	113.3495	1.056	2	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	O(CC[5a]O)(H)	112.6285	0.337	2	112.6285	0.114	2	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)(H)	115.9590	0.000	1	115.9590	0.000	1	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)(H)	111.9286	0.718	5	111.7735	0.557	6	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	O(CC[5a]O)(H)	110.9980	0.000	1	111.7735	0.557	6	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)(H)	114.4566	0.995	13	114.4566	0.991	13	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO){1|N<3>}	O(CC[5a]O)(H)	115.9750	0.000	1	115.9750	0.000	1	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	O(CC[5a]O)(H)	116.8480	0.000	1	117.1545	0.188	2	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	O(CC[5a]O)(H)	117.4610	0.000	1	117.1545	0.188	2	113.8785	2.963	29	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:1:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|N<2>}	O(CC[5a]O)(H)	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	114.8376	4.084	64	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:2:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:C-2:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CC)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5a]O)(CC)	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[5a]O)	111.3220	0.000	1	111.3220	0.000	1	111.0933	0.115	3	117.4816	35.843	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[5a]O)	110.9790	0.389	2	110.9790	0.151	2	111.0933	0.115	3	117.4816	35.843	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)2	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)2	122.2728	0.438	4	122.2728	0.192	4	122.2728	0.192	4	117.4816	35.843	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:B-4:	C(C[5a]C[5a]N[5a])(OB)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)(BF3)	C(C[5a]C[5a]N[5a])(OB)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	O(CC[5a]H)(BF3)	122.6790	0.000	1	122.6790	0.000	1	122.6790	0.000	1	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a,6]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)(CCHH)	112.0260	0.578	2	112.0260	0.335	2	112.0260	0.335	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)(CCHH)	112.2550	0.000	1	112.2550	0.000	1	112.2550	0.000	1	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)(CCHH)	112.5610	0.000	1	112.5610	0.000	1	111.7275	1.187	4	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	112.7300	0.000	1	112.7300	0.000	1	111.7275	1.187	4	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5a]O)(CCHH)	111.1070	0.000	1	111.1070	0.000	1	111.7275	1.187	4	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	110.5120	0.000	1	110.5120	0.000	1	111.7275	1.187	4	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO){6|C<3>}	O(CC[5a]O)(CCHH)	113.1990	0.000	1	113.1990	0.000	1	110.8323	4.570	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	109.0410	0.000	1	109.6490	0.739	2	110.8323	4.570	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5a]O)(CCHH)	110.2570	0.000	1	109.6490	0.739	2	110.8323	4.570	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	111.2520	0.000	2	111.2520	0.000	2	111.0050	0.183	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)(CCHH)	110.5110	0.000	1	110.5110	0.000	1	111.0050	0.183	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO){1|S<2>,3|C<3>}	O(CC[5a]O)(CH3)	110.8010	0.000	1	110.8010	0.000	1	110.8590	0.211	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO){1|C<2>,1|C<4>,2|C<3>}	O(CC[5a]O)(CH3)	110.4310	0.000	1	110.4310	0.000	1	110.8590	0.211	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	111.3450	0.000	1	111.3450	0.000	1	110.8590	0.211	3	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,5a]N[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,5a]N[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>,2|C<3>}	O(CC[5a]O)(CCHH)	108.5930	0.000	2	108.5930	0.000	2	108.5930	0.000	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO){1|N<3>,2|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	113.1527	0.021	3	113.1527	0.000	3	113.2225	0.824	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5a]O)(CC3)	114.0280	0.000	1	114.0280	0.000	1	113.2225	0.824	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5a]O)(CCHH)	114.2050	0.000	1	114.2050	0.000	1	113.2225	0.824	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO){1|O<1>,5|C<3>}	O(CC[5a]O)(CCHH)	111.6440	0.000	1	111.6440	0.000	1	113.2225	0.824	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO){2|H<1>,3|C<4>}	O(CC[5a]O)(CH3)	112.0880	0.000	1	112.0880	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO){2|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	112.2930	0.000	1	112.2930	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	110.8380	0.000	1	110.8380	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	113.9980	0.000	1	113.9980	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	O(CC[5a]O)(CCHH)	111.9060	0.000	1	111.9060	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)(CC3)	112.3200	0.093	2	112.3200	0.009	2	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)(CCHH)	113.3957	0.372	4	113.3957	0.139	4	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)(CH3)	113.3950	0.225	3	113.3950	0.051	3	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO){1|N<3>,2|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	112.0210	0.000	1	112.0210	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[5a]O)(CCHH)	111.8310	0.000	1	111.8310	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO){1|C<4>,4|C<3>}	O(CC[5a]O)(CH3)	111.5980	0.000	1	111.5980	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	112.4980	0.000	1	112.4980	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	112.9360	0.000	1	112.9360	0.000	1	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)(CH3)	111.6060	0.778	3	111.6060	0.605	3	112.5106	0.812	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a,6]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)(CH3)	111.5010	0.000	1	111.5010	0.000	1	111.5010	0.000	1	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO){1|O<1>,3|C<3>}	O(CC[5a]O)(CCHH)	112.0380	0.694	2	112.0380	0.482	2	112.5545	1.758	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5a]O)(CCHH)	111.8150	0.000	1	111.8150	0.000	1	112.5545	1.758	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5a]O)(CH3)	111.8050	0.000	1	111.8050	0.000	1	112.5545	1.758	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5a]O)(CCHH)	113.8155	1.867	2	113.8155	3.487	2	112.5545	1.758	6	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)(CCHH)	112.9210	0.000	1	112.9210	0.000	1	112.6250	0.175	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	112.3290	0.000	1	112.3290	0.000	1	112.6250	0.175	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)(CCHH)	111.3950	0.000	1	111.3950	0.000	1	110.9345	0.424	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|N<2>,2|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	110.4740	0.000	1	110.4740	0.000	1	110.9345	0.424	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)(CCHH)	113.0090	0.000	1	113.0090	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)(CCHH)	112.8537	0.322	3	112.8537	0.103	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	O(CC[5a]O)(CH3)	112.3880	0.000	1	112.3880	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	O(CC[5a]O)(CCHH)	109.0080	0.000	1	109.0080	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.4010	0.000	1	111.4010	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	112.1045	0.398	2	111.9575	0.389	4	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|O<2>,4|C<3>}	O(CC[5a]O)(CCHH)	112.4900	0.000	1	111.9575	0.389	4	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){2|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	111.1310	0.000	1	111.9575	0.389	4	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)(CH3)	111.4355	0.153	2	112.0237	1.050	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){2|H<1>,4|C<3>}	O(CC[5a]O)(CH3)	113.2000	0.000	1	112.0237	1.050	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	110.4175	0.288	2	110.4175	0.083	2	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	111.4270	0.000	1	112.6815	1.514	15	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[5a]O)(CCHH)	111.5210	0.000	1	112.6815	1.514	15	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)(CCHH)	113.3000	0.000	1	112.6815	1.514	15	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]O)(CCHH)	112.7036	1.404	8	112.6815	1.514	15	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|C<4>}	O(CC[5a]O)(CCHH)	112.7127	0.940	3	112.6815	1.514	15	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	114.2070	0.000	1	112.6815	1.514	15	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]O)(CH3)	111.6860	0.000	1	111.1750	0.205	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	111.0170	0.000	1	111.1750	0.205	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	110.8220	0.000	1	111.1750	0.205	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	113.0497	1.078	3	112.9712	0.687	5	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	112.4180	0.000	1	112.9712	0.687	5	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	113.2890	0.000	1	112.9712	0.687	5	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	111.6515	0.398	6	111.8975	0.335	8	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	112.6355	0.325	2	111.8975	0.335	8	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	113.2280	0.000	1	113.2280	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	111.5860	0.034	2	111.7570	0.307	4	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|N<2>,1|N<3>,1|O<1>}	O(CC[5a]O)(CCHH)	111.9280	0.897	2	111.7570	0.307	4	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)(CH3)	113.7150	0.000	1	113.7150	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	113.5070	0.000	1	113.5070	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CH3)	111.5040	0.000	1	111.5040	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	113.6190	0.925	2	113.6190	0.855	2	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	110.6770	0.000	1	110.8353	0.059	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)(CCHH)	110.9145	0.284	2	110.8353	0.059	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|N<2>,3|C<3>}	O(CC[5a]O)(CH3)	110.6170	0.000	1	110.1215	0.491	2	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)(CH3)	109.6260	0.000	1	110.1215	0.491	2	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	O(CC[5a]O)(CCHH)	110.1500	0.000	1	110.1500	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	109.9390	0.000	1	110.2440	0.090	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	O(CC[5a]O)(CH3)	110.3965	0.203	2	110.2440	0.090	3	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	111.6460	0.106	2	111.6460	0.011	2	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	110.2265	0.076	2	110.2265	0.006	2	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO){1|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5a]O)(CH3)	112.2570	0.000	1	112.2570	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	113.1225	0.357	2	113.1225	0.128	2	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[5a]O)(CH3)	113.3630	0.000	1	112.3671	0.595	8	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	112.0553	0.605	6	112.3671	0.595	8	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|O<1>,1|O<2>,2|C<3>}	O(CC[5a]O)(CH3)	113.2420	0.000	1	112.3671	0.595	8	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[5a]O)(CH3)	111.9360	0.000	1	111.9360	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)(CCHH)	113.1520	0.000	1	113.1520	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]O)(CH3)	113.5995	0.524	2	111.8260	2.068	6	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5a]O)(CH3)	110.7840	0.583	2	111.8260	2.068	6	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){2|H<1>,4|C<3>}	O(CC[5a]O)(CH3)	111.0945	0.439	2	111.8260	2.068	6	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CCHH)	110.0780	0.000	1	111.2587	0.903	6	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.4948	0.843	5	111.2587	0.903	6	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[5a]O)(CH3)	112.9900	0.000	1	111.9360	0.317	7	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	111.7173	0.463	3	111.9360	0.317	7	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|O<2>,3|C<3>}	O(CC[5a]O)(CH3)	111.9070	0.320	2	111.9360	0.317	7	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	111.5960	0.000	1	111.9360	0.317	7	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	111.7130	0.000	1	111.7130	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	112.1250	0.453	6	112.1250	0.205	6	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CH3)	111.0650	0.000	1	111.0650	0.000	1	111.9691	1.272	110	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO){6|C<3>}	O(CC[5a]O)(CCHH)	110.8220	0.000	1	110.8220	0.000	1	110.8220	0.000	1	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(CC[5a]O)(CH3)	112.6600	0.000	1	112.6600	0.000	1	111.9432	0.618	5	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	111.6950	0.000	1	111.7230	0.002	2	111.9432	0.618	5	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.7510	0.000	1	111.7230	0.002	2	111.9432	0.618	5	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	112.7590	0.000	1	112.7590	0.000	1	111.9432	0.618	5	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	110.8510	0.000	1	110.8510	0.000	1	111.9432	0.618	5	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO){1|C<3>,2|O<2>}	O(CC[5a]O)(CCHH)	112.3870	0.000	1	112.3870	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	O(CC[5a]O)(CH3)	111.8585	0.456	2	111.8585	0.208	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	O(CC[5a]O)(CCHH)	110.6275	0.319	2	110.6275	0.102	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)(CCCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	O(CC[5a]O)(CCCH)	112.2100	0.000	1	112.2100	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO){1|B<4>,3|C<3>}	O(CC[5a]O)(CCHH)	110.6853	1.005	6	110.6853	1.010	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO){1|C<4>,1|N<3>,4|C<3>}	O(CC[5a]O)(CH3)	113.7510	0.000	1	113.7510	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO){1|C<4>,5|C<3>}	O(CC[5a]O)(CH3)	111.2900	0.000	1	111.2900	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO){2|C<3>,2|C<4>}	O(CC[5a]O)(CH3)	112.7815	0.643	2	112.7815	0.413	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO){2|C<4>}	O(CC[5a]O)(CH3)	111.8815	0.593	2	111.8815	0.352	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CC3)	111.9330	0.000	1	111.9330	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	113.0893	0.814	3	113.0893	0.663	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CH3)	111.2670	0.000	1	111.3439	1.776	9	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.3535	1.424	8	111.3439	1.776	9	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.5640	0.000	1	111.5640	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){1|C<3>,1|N<2>}	O(CC[5a]O)(CH3)	110.0110	0.000	1	110.0110	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO){4|C<3>}	O(CC[5a]O)(CH3)	111.7640	0.000	1	111.7640	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO){4|C<3>}	O(CC[5a]O)(CH3)	111.4230	0.000	1	111.4230	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.4450	0.000	1	111.4450	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	111.0320	0.000	1	111.0980	0.009	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|Pd<4>,1|C<3>}	O(CC[5a]O)(CCHH)	111.1640	0.000	1	111.0980	0.009	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(CH3)	112.1610	0.000	1	112.1610	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CC3)	111.7750	0.000	1	111.7750	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	112.3900	0.340	4	112.4766	1.140	14	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.8210	0.215	2	112.4766	1.140	14	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	O(CC[5a]O)(CCHH)	112.6839	1.373	8	112.4766	1.140	14	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	111.6657	1.163	10	111.6815	1.120	12	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|O<2>}	O(CC[5a]O)(CH3)	111.5180	0.000	1	111.6815	1.120	12	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	O(CC[5a]O)(CH3)	112.0030	0.000	1	111.6815	1.120	12	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	110.5560	0.000	1	111.7480	2.842	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){2|H<1>}	O(CC[5a]O)(CCHH)	112.9400	0.000	1	111.7480	2.842	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	111.1080	0.000	1	111.1080	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO){1|C<4>,1|O<1>}	O(CC[5a]O)(CCHH)	114.7310	0.000	1	114.7310	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CH3)	112.7100	0.342	4	112.7100	0.117	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)(CCHH)	111.8640	0.000	1	111.8640	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO){1|C<3>}	O(CC[5a]O)(CH3)	112.6190	0.000	1	112.6190	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO){1|C<3>}	O(CC[5a]O)(CH3)	110.5394	2.619	5	110.5394	6.857	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|H<1>}	O(CC[5a]O)(CH3)	111.3530	0.000	1	111.0240	0.216	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|N<3>}	O(CC[5a]O)(CH3)	110.6950	0.000	1	111.0240	0.216	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	113.0643	0.742	10	112.2981	2.415	37	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<4>}	O(CC[5a]O)(CCHH)	114.2330	0.000	1	112.2981	2.415	37	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|H<1>}	O(CC[5a]O)(CCHH)	113.8537	0.375	3	112.2981	2.415	37	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	O(CC[5a]O)(CCHH)	111.3420	1.428	17	112.2981	2.415	37	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	O(CC[5a]O)(CCHH)	112.6297	1.789	6	112.2981	2.415	37	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	112.0190	0.000	1	112.0190	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|H<1>,4|C<3>}	O(CC[5a]O)(CH3)	111.5065	0.736	2	111.5065	0.542	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5a]O)(CCHH)	111.9474	0.530	9	111.8567	0.371	16	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.1710	0.792	3	111.8567	0.371	16	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|Zn<5>,1|N<3>,4|C<3>}	O(CC[5a]O)(CCHH)	112.1668	0.259	4	111.8567	0.371	16	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	O(CC[5a]O)(CH3)	112.7970	0.000	1	112.2143	0.701	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)(CH3)	111.2550	0.000	1	112.2143	0.701	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){2|C<4>,4|C<3>}	O(CC[5a]O)(CH3)	112.5910	0.000	1	112.2143	0.701	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	O(CC[5a]O)(CCHH)	111.2030	0.000	1	111.2030	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|C<4>,4|C<3>}	O(CC[5a]O)(CH3)	111.0210	0.000	1	112.0837	0.848	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|N<3>,4|C<3>}	O(CC[5a]O)(CH3)	112.5760	0.000	1	112.0837	0.848	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	O(CC[5a]O)(CH3)	112.6540	0.000	1	112.0837	0.848	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	112.1200	0.805	7	112.1463	0.411	11	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	112.1923	0.265	4	112.1463	0.411	11	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){4|C<3>}	O(CC[5a]O)(CH3)	111.2850	0.000	1	111.2850	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.8620	1.030	2	111.3827	1.219	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|N<2>,1|S<2>,2|C<3>}	O(CC[5a]O)(CCHH)	110.4240	0.000	1	111.3827	1.219	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	111.6740	0.000	1	111.6740	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	110.6850	0.000	1	110.6850	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO){3|C<3>}	O(CC[5a]O)(CH3)	114.1120	0.844	2	114.1120	0.713	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<2>,2|C<3>}	O(CC[5a]O)(CH3)	111.7420	0.000	1	112.3890	0.837	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<3>,1|N<2>,1|N<3>}	O(CC[5a]O)(CH3)	113.0360	0.000	1	112.3890	0.837	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	113.0280	0.000	1	113.0280	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CH3)	109.6960	0.000	1	109.6960	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	111.4730	1.790	3	111.9655	2.956	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	113.5350	0.000	1	111.9655	2.956	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	O(CC[5a]O)(CCHH)	111.9195	2.275	2	111.9655	2.956	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	110.0645	0.223	2	110.9510	0.682	8	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.1406	0.757	5	110.9510	0.682	8	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	O(CC[5a]O)(CH3)	111.7760	0.000	1	110.9510	0.682	8	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	111.9150	0.000	1	111.9150	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CH3)	113.3810	0.000	1	113.3810	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.1145	1.341	2	111.1145	1.799	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CH3)	111.6205	1.374	2	111.3676	0.697	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	O(CC[5a]O)(CH3)	111.4605	0.525	2	111.3676	0.697	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|N<3>}	O(CC[5a]O)(CH3)	110.6760	0.000	1	111.3676	0.697	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	O(CC[5a]O)(CH3)	112.0587	0.502	3	112.0587	0.252	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	O(CC[5a]O)(CC3)	111.9677	0.843	3	111.9677	0.710	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	113.5440	0.000	1	112.4747	0.891	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	O(CC[5a]O)(CCHH)	112.2170	0.752	2	112.4747	0.891	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	O(CC[5a]O)(CCHH)	112.2900	1.120	3	112.4747	0.891	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	O(CC[5a]O)(CH3)	111.8200	0.250	2	111.8200	0.063	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	112.6810	0.000	1	112.6810	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO){1|Br<1>,1|H<1>}	O(CC[5a]O)(CCHH)	112.4620	0.157	2	112.4620	0.025	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	113.0920	0.000	1	113.0920	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO){1|C<2>,1|C<3>}	O(CC[5a]O)(CCHH)	113.0210	0.000	1	113.0210	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	113.5170	0.000	1	113.5170	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CH3)	113.0727	1.220	12	113.0727	1.488	12	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CH3)	113.2820	0.000	1	113.2820	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)(CCHH)	112.0520	2.234	3	112.0785	3.329	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)(CCHH)	112.1580	0.000	1	112.0785	3.329	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO){1|C<3>,2|C<4>}	O(CC[5a]O)(CH3)	111.9310	0.000	1	111.9310	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)(CH3)	111.5005	0.158	2	111.5465	0.045	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|O<2>,2|C<3>}	O(CC[5a]O)(CH3)	111.5925	0.320	2	111.5465	0.045	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO){4|C<3>}	O(CC[5a]O)(CCHH)	111.4220	0.324	2	111.4220	0.105	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|S<2>}	O(CC[5a]O)(CCHH)	110.2430	0.000	1	110.2430	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]O)(CH3)	111.1560	0.000	1	111.1560	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CCHH)	112.1540	0.000	1	112.1540	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	111.8440	1.339	4	111.8912	1.356	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)(CH3)	112.0800	0.000	1	111.8912	1.356	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)(CCHH)	113.4420	0.000	1	112.9197	1.218	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.6520	0.000	1	112.9197	1.218	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){4|C<3>}	O(CC[5a]O)(CCHH)	113.6650	0.000	1	112.9197	1.218	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	112.8170	1.346	2	112.0926	0.906	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	111.6097	0.175	3	112.0926	0.906	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO){2|C<3>,2|C<4>}	O(CC[5a]O)(CH3)	112.4495	0.168	2	112.4495	0.028	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO){4|C<3>}	O(CC[5a]O)(CCHH)	113.0265	0.818	2	113.0265	0.669	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	111.5770	0.544	2	111.5770	0.296	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CH3)	112.0370	0.304	2	112.0370	0.092	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)(CCHH)	110.6855	0.373	2	111.9010	2.022	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	113.1165	0.136	2	111.9010	2.022	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	O(CC[5a]O)(CH3)	111.9735	1.665	2	111.9735	2.773	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CC3)	109.9100	0.000	1	109.9100	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.1604	0.967	5	112.1604	0.935	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.4250	0.000	1	111.4250	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	O(CC[5a]O)(CH3)	110.9077	0.366	4	110.9077	0.134	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])2(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])2(COO){5|C<3>}	O(CC[5a]O)(CCHH)	111.5050	0.000	1	111.5050	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>}	O(CC[5a]O)(CCHH)	110.5310	0.000	1	111.3726	0.851	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	111.5830	0.916	4	111.3726	0.851	5	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|C<2>,2|C<3>}	O(CC[5a]O)(CH3)	112.4580	0.000	1	111.6565	1.285	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|N<3>,2|C<3>}	O(CC[5a]O)(CH3)	110.8550	0.000	1	111.6565	1.285	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	110.8065	0.186	2	110.6507	0.090	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	110.3390	0.000	1	110.6507	0.090	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	111.4640	0.000	1	111.4640	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	110.0840	0.000	1	110.0840	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CH3)	111.9960	0.508	2	111.9960	0.258	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	112.1593	1.713	3	112.1593	2.934	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	112.6350	0.000	1	112.6350	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.4113	1.178	3	111.4113	1.387	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)(CH3)	111.4998	1.003	5	111.6228	0.896	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	O(CC[5a]O)(CH3)	112.2380	0.000	1	111.6228	0.896	6	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO){1|C<3>}	O(CC[5a]O)(CH3)	111.6803	0.766	3	111.6803	0.586	3	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	112.9140	0.000	1	112.9140	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO){1|H<1>}	O(CC[5a]O)(CH3)	112.1520	0.000	1	112.1520	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	110.5380	0.000	1	110.5380	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	111.1640	0.000	1	111.1640	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CH3)	111.7100	0.000	1	111.7100	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)(CH3)	111.8050	0.000	1	111.8050	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	O(CC[5a]O)(CCHH)	113.6360	0.000	1	113.6360	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)2(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)2(COO){1|H<1>}	O(CC[5a]O)(CH3)	111.9440	0.698	4	111.9440	0.487	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO){1|Cl<1>,2|C<3>}	O(CC[5a]O)(CCHH)	112.0310	0.298	2	112.0310	0.089	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]Ni)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]Ni)(COO){1|C<4>}	O(CC[5a]O)(CH3)	111.0150	0.000	1	111.0150	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.7209	0.349	7	111.7687	0.123	8	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|S<4>}	O(CC[5a]O)(CCHH)	112.1040	0.000	1	111.7687	0.123	8	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	O(CC[5a]O)(CCHH)	109.9955	0.455	2	109.9955	0.207	2	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)2(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)2(COO){1|C<3>}	O(CC[5a]O)(CCHH)	111.3170	0.000	1	111.3170	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO){1|H<1>}	O(CC[5a]O)(CCHH)	111.6330	0.000	1	111.6330	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|C<4>}	O(CC[5a]O)(CCHH)	112.3810	0.000	1	112.3637	0.521	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|P<4>}	O(CC[5a]O)(CCHH)	111.9255	0.663	2	112.3637	0.521	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|S<4>}	O(CC[5a]O)(CCHH)	113.2230	0.000	1	112.3637	0.521	4	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]O)(CH3)	110.0890	0.000	1	110.0890	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO){1|H<1>,3|C<4>}	O(CC[5a]O)(CH3)	112.5380	0.000	1	112.5380	0.000	1	111.9144	1.373	340	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	O(CC[5a]O)(CCHH)	112.9310	1.064	3	112.9310	1.131	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO){1|C<3>,1|S<2>}	O(CC[5a]O)(CH3)	110.5100	0.000	1	110.5100	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	O(CC[5a]O)(CCHH)	113.1440	0.000	1	113.1440	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|N<3>}	O(CC[5a]O)(CH3)	110.7680	0.000	1	111.5890	1.348	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	O(CC[5a]O)(CH3)	112.4100	0.000	1	111.5890	1.348	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	111.5280	0.000	1	111.5280	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	O(CC[5a]O)(CH3)	112.2470	0.000	1	112.2470	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.0360	0.000	1	112.0360	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.0060	0.109	2	112.0060	0.012	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	113.2444	0.879	15	113.2444	0.773	15	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.7580	1.074	14	111.7580	1.153	14	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO){4|C<3>}	O(CC[5a]O)(CCHH)	112.4130	0.000	1	112.4130	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO){4|C<3>}	O(CC[5a]O)(CH3)	112.6080	0.000	1	112.6080	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	O(CC[5a]O)(CCHH)	109.5780	0.000	1	111.7510	1.503	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	O(CC[5a]O)(CCHH)	112.1856	0.680	5	111.7510	1.503	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)(CH3)	110.7342	0.504	6	110.7342	0.254	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.1667	0.328	3	112.1667	0.107	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)(CH3)	112.1255	0.274	4	112.1255	0.075	4	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	109.2150	0.000	1	109.2150	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	109.2960	0.000	1	109.2960	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	111.3520	0.000	1	111.3520	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO){2|Cl<1>,2|C<3>}	O(CC[5a]O)(CH3)	111.1520	0.000	1	111.1520	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO){2|Cl<1>}	O(CC[5a]O)(CH3)	110.9990	0.000	1	110.9990	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CC3)	112.0703	1.223	3	111.9352	1.071	4	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	O(CC[5a]O)(CC3)	111.5300	0.000	1	111.9352	1.071	4	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	O(CC[5a]O)(CCHH)	113.6970	0.000	1	112.8025	1.501	29	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|H<1>}	O(CC[5a]O)(CCHH)	113.3810	0.000	1	112.8025	1.501	29	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CCHH)	112.8767	1.322	17	112.8025	1.501	29	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	111.5915	0.040	2	112.8025	1.501	29	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(CCHH)	112.8170	0.420	3	112.8025	1.501	29	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.3425	2.556	2	112.8025	1.501	29	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	O(CC[5a]O)(CCHH)	112.9907	1.113	3	112.8025	1.501	29	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CH3)	112.9093	1.054	4	112.5921	1.258	10	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	113.0000	1.465	3	112.5921	1.258	10	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|H<1>,1|S<4>}	O(CC[5a]O)(CH3)	111.9270	0.000	1	112.5921	1.258	10	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.6785	0.827	2	112.5921	1.258	10	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CH3)	110.6430	0.000	1	110.6430	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CH3)	113.4690	0.000	1	112.4877	0.784	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)(CH3)	111.7490	0.000	1	112.4877	0.784	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	112.2450	0.000	1	112.4877	0.784	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	110.3150	0.000	1	110.3150	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)(CH3)	110.8920	0.000	1	110.8920	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CC3)	111.4565	1.414	2	111.4565	1.998	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CCHH)	113.2255	1.115	2	112.7695	1.011	4	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	112.3135	0.979	2	112.7695	1.011	4	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	114.1410	0.438	2	113.0095	1.253	8	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|Cl<1>,3|C<3>}	O(CC[5a]O)(CH3)	113.0483	0.570	3	113.0095	1.253	8	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	113.3770	0.000	1	113.0095	1.253	8	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){4|C<3>}	O(CC[5a]O)(CH3)	111.6360	1.206	2	113.0095	1.253	8	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5a]O)(CH3)	111.8090	0.000	1	111.8090	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){2|Br<1>,2|C<3>}	O(CC[5a]O)(CCHH)	109.9460	0.000	1	109.9460	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	109.8725	0.114	2	109.8725	0.013	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	110.4175	0.247	2	110.5192	0.106	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	O(CC[5a]O)(CCHH)	110.5700	0.382	4	110.5192	0.106	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	110.6170	0.280	2	110.1738	0.703	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|Ni<4>,1|C<3>}	O(CC[5a]O)(CH3)	109.1355	0.087	2	110.1738	0.703	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	O(CC[5a]O)(CH3)	110.7690	0.412	2	110.1738	0.703	6	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CC3)	111.2700	0.000	1	111.2700	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	111.4820	0.981	4	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<2>}	O(CC[5a]O)(CCHH)	110.9030	0.000	1	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|F<1>}	O(CC[5a]O)(CCHH)	112.6230	0.007	2	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(CCHH)	112.3380	1.181	2	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|O<2>}	O(CC[5a]O)(CCHH)	112.2725	0.005	2	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>}	O(CC[5a]O)(CCHH)	112.5110	0.000	1	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.5825	0.262	2	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)(CCHH)	111.9660	0.272	5	112.0423	0.499	19	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CH3)	111.7030	0.000	1	111.7716	0.558	5	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<4>}	O(CC[5a]O)(CH3)	111.7190	0.000	1	111.7716	0.558	5	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>}	O(CC[5a]O)(CH3)	112.7830	0.000	1	111.7716	0.558	5	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)(CH3)	110.6920	0.000	1	111.7716	0.558	5	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)(CH3)	111.9610	0.000	1	111.7716	0.558	5	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	110.6698	1.415	19	110.6702	1.897	20	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	O(CC[5a]O)(CCHH)	110.6780	0.000	1	110.6702	1.897	20	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)(CH3)	109.9557	0.362	3	109.9557	0.131	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	110.7820	0.000	1	110.7820	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<4>}	O(CC[5a]O)(CH3)	111.2370	0.000	1	111.6757	1.007	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|N<3>}	O(CC[5a]O)(CH3)	111.8950	1.314	2	111.6757	1.007	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|Br<1>,2|C<3>}	O(CC[5a]O)(CCHH)	112.3080	0.000	1	112.3080	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)(CH3)	111.9420	0.815	2	111.9420	0.664	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>,2|C<4>}	O(CC[5a]O)(CCHH)	110.7100	0.000	1	110.7100	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)(CCHH)	112.0490	0.355	2	112.4420	0.526	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){2|C<4>}	O(CC[5a]O)(CCHH)	113.2280	0.000	1	112.4420	0.526	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	O(CC[5a]O)(CH3)	111.3365	2.344	2	111.3365	5.495	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	110.8160	0.000	1	111.8893	2.487	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	112.4260	1.802	2	111.8893	2.487	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO){1|C<2>,1|H<1>}	O(CC[5a]O)(CH3)	109.8660	0.000	1	109.8660	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO){5|C<3>}	O(CC[5a]O)(CCHH)	111.8000	0.008	2	111.8000	0.000	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)(CCHH)	114.7270	0.498	2	114.7270	0.248	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CH3)	111.7100	0.000	1	111.7100	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	O(CC[5a]O)(CCHH)	112.4390	0.530	3	112.4390	0.281	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	110.3115	0.462	2	110.3115	0.213	2	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	110.1443	0.360	3	110.1443	0.130	3	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(CC[5a]O)(CH3)	114.0330	0.000	1	114.0330	0.000	1	111.8723	1.845	225	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:P-4:	C(C[5a]C[5a]N[5a])(OP)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO)	O(CC[5a]O)(PCCO)	C(C[5a]C[5a]N[5a])(OP)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)(PCCO)	111.2305	0.296	2	111.2305	0.088	2	111.2305	0.088	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5,5a]C[5a])(OC)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5,5a]C[5a])(OC)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[5a]O)(CH3)	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)(CH3)	112.2350	0.000	1	112.2350	0.000	1	112.4320	0.078	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CH3)	112.6290	0.000	1	112.6290	0.000	1	112.4320	0.078	2	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	O(CC[5a]O)(CH3)	109.8100	0.000	1	109.8100	0.000	1	110.9512	0.980	9	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)(CH3)	111.1265	0.124	2	111.1265	0.015	2	110.9512	0.980	9	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[5a]O)(CCHH)	111.0405	0.053	2	111.0405	0.003	2	110.9512	0.980	9	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5a]O)(CH3)	111.2460	0.000	1	111.2460	0.000	1	110.9512	0.980	9	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[5a]O)(CH3)	110.4340	0.000	1	110.0545	0.288	2	110.9512	0.980	9	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O(CC[5a]O)(CH3)	109.6750	0.000	1	110.0545	0.288	2	110.9512	0.980	9	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	113.0620	0.000	1	113.0620	0.000	1	110.9512	0.980	9	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	110.3430	0.000	1	110.3430	0.000	1	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CCHH)	111.7140	0.000	1	111.7140	0.000	1	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)(CH3)	111.6210	0.000	1	110.8270	0.475	5	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	110.2060	0.000	1	110.8270	0.475	5	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[5a]O)(CH3)	110.1300	0.000	1	110.8270	0.475	5	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	110.7270	0.000	1	110.8270	0.475	5	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)(CH3)	111.4510	0.000	1	110.8270	0.475	5	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	111.0130	0.096	2	111.0130	0.009	2	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CH3)	110.1760	0.000	1	110.1760	0.000	1	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,2|C<3>,2|N<2>}	O(CC[5a]O)(CCHH)	111.7800	0.000	1	112.1855	0.329	2	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)(CCHH)	112.5910	0.000	1	112.1855	0.329	2	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	112.8740	0.000	1	112.8740	0.000	1	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	109.2300	0.000	1	109.2300	0.000	1	111.0621	1.032	14	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	O(CC[5a]O)(CCHH)	110.2120	0.000	1	110.2120	0.000	1	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)(CCHH)	110.8440	0.000	1	112.4770	2.183	3	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CCHH)	113.2935	0.605	2	112.4770	2.183	3	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)(CH3)	110.2090	0.000	1	110.2090	0.000	1	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)(CH3)	115.3240	0.000	1	115.3240	0.000	1	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)(CCHH)	110.0810	0.000	1	110.0810	0.000	1	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CCHH)	112.4938	1.106	4	112.4938	1.223	4	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)(CCHH)	111.5490	0.045	2	111.5490	0.002	2	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(CCHH)	112.7605	0.243	2	112.7605	0.059	2	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)(CCHH)	113.2660	0.000	1	113.2660	0.000	1	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){3|C<3>}	O(CC[5a]O)(CC3)	111.7710	0.000	1	111.7710	0.000	1	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|N<2>}	O(CC[5a]O)(CCHH)	110.7630	0.000	1	110.7630	0.000	1	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)(CCHH)	111.0795	0.401	2	111.0795	0.161	2	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5a]O)(CH3)	111.6920	0.000	1	111.2625	0.369	2	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|H<1>,2|C<4>}	O(CC[5a]O)(CH3)	110.8330	0.000	1	111.2625	0.369	2	111.9243	1.849	22	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:4:	C[5a]-3:O-2:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OC)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS)	O(CC[5a]S)(CH3)	C(C[5a]C[5a]N[5a])(OC)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS){1|C<4>,1|H<1>}	O(CC[5a]S)(CH3)	111.5200	0.000	1	111.5200	0.000	1	111.5200	0.000	1	111.9044	1.672	790	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO){1|C<2>,1|C<3>,1|H<1>}	O(C[6]C[6]2H)(CC[5a]O)	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	O(CC[6a]HH)(CC[5a]O)	109.5630	0.000	1	109.5630	0.000	1	109.5630	0.000	1	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(C[6]C[6]2H)(CC[5a]O)	111.7250	0.000	1	111.7250	0.000	1	111.7250	0.000	1	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[6a]HH)(CC[5a]O)	112.3495	0.081	2	112.3495	0.007	2	112.1704	0.078	5	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO){3|C<3>}	O(CC[6a]HH)(CC[5a]O)	112.2130	0.000	1	112.2130	0.000	1	112.1704	0.078	5	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[6a]HH)(CC[5a]O)	111.6890	0.000	1	111.6890	0.000	1	112.1704	0.078	5	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO)	O(CC[6a]HP)(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO){1|C<3>}	O(CC[6a]HP)(CC[5a]O)	112.2510	0.000	1	112.2510	0.000	1	112.1704	0.078	5	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	O(C[6]C[6]2H)(CC[5a]O)	111.6270	0.000	1	111.6270	0.000	1	111.3312	0.045	5	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	O(C[6]C[6,6]C[6]H)(CC[5a]O)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	O(C[6]C[6,6]C[6]H)(CC[5a]O)	111.2247	0.173	3	111.2247	0.030	3	111.3312	0.045	5	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	O(C[6]C[6]2H)(CC[5a]O)	111.3550	0.000	1	111.3550	0.000	1	111.3312	0.045	5	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[6]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[6]HH)(CC[5a]O)	112.2010	0.000	1	112.2010	0.000	1	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	O(CC[6a]HH)(CC[5a]O)	113.8810	0.000	1	112.5927	1.490	8	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[6a]HH)(CC[5a]O)	113.9460	0.000	1	112.5927	1.490	8	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[6a]HH)(CC[5a]O)	113.4270	0.000	1	112.5927	1.490	8	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	O(CC[6a]HH)(CC[5a]O)	111.8976	0.978	5	112.5927	1.490	8	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO){1|C<4>}	O(CC[6a]HH)(CC[5a]O)	111.7865	0.549	2	111.7865	0.302	2	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[6]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[6]HH)(CC[5a]O)	111.7500	0.000	1	111.7500	0.000	1	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|N<3>}	O(CC[6a]HH)(CC[5a]O)	109.2840	0.000	1	110.5640	3.277	2	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[6a]HH)(CC[5a]O)	111.8440	0.000	1	110.5640	3.277	2	112.0996	1.615	14	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(C[5]C[3x5]C[5]H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(C[5]C[3x5]C[5]H)(CC[5a]O)	111.2430	0.000	1	111.2430	0.000	1	111.0530	0.505	3	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(C[5]C[5,5,6]C[5]H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(C[5]C[5,5,6]C[5]H)(CC[5a]O)	110.2670	0.000	1	110.2670	0.000	1	111.0530	0.505	3	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(C[5]C[5,5]C[5]H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(C[5]C[5,5]C[5]H)(CC[5a]O)	111.6490	0.000	1	111.6490	0.000	1	111.0530	0.505	3	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(C[6]C[6]2H)(CC[5a]O)	111.1680	0.000	1	111.2140	0.004	2	111.2140	0.004	2	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(C[6]C[6]2H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(C[6]C[6]2H)(CC[5a]O)	111.2600	0.000	1	111.2140	0.004	2	111.2140	0.004	2	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	O(CC[3]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	O(CC[3]HH)(CC[5a]O)	111.9060	0.000	1	111.9060	0.000	1	111.9060	0.000	1	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	4:3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	O(C[5]C[5]2H)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	O(C[5]C[5]2H)(CC[5a]O)	110.9270	0.000	1	110.9270	0.000	1	110.9270	0.000	1	111.6992	1.023	34	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:2:	3:2:3:	3:1:	C[5a]-3:N-2:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(NN)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)(H)	C(C[5a]C[5a]O[5a])(NN)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)(H)	120.8900	0.000	1	120.8900	0.000	1	120.8900	0.000	1	115.5093	21.721	3	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:2:	3:2:3:	3:1:	C[5a]-3:O-2:O-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(OSr)(OH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(OSr)(OH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)(H)	112.8190	0.119	2	112.8190	0.014	2	112.8190	0.014	2	115.5093	21.721	3	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:N-2:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(NC)(OC)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	O(CC[5a]N)(CCHH)	C(C[5a]C[5a]O[5a])(NC)(OC)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)(CCHH)	110.7590	0.000	1	110.7590	0.000	1	109.6765	2.344	2	111.4470	4.961	4	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:N-2:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(NH)(OC)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO)	O(CC[5a]N)(CH3)	C(C[5a]C[5a]O[5a])(NH)(OC)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO){1|C<3>,1|C<4>}	O(CC[5a]N)(CH3)	108.5940	0.000	1	108.5940	0.000	1	109.6765	2.344	2	111.4470	4.961	4	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:N-2:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(NC)(OC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)(CCHH)	C(C[5a]C[5a]S[5a])(NC)(OC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)(CCHH)	113.2175	0.006	2	113.2175	0.000	2	113.2175	0.000	2	111.4470	4.961	4	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:O-2:O-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(OZn)(OC)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(OZn)(OC)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5a]O)(CCHH)	111.6412	0.282	4	111.6412	0.079	4	111.6412	0.079	4	113.4397	5.150	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:O-2:O-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(OZn)(OC)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO)	O(CC[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(OZn)(OC)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)(CH3)	115.8377	0.487	3	115.8377	0.237	3	115.8377	0.237	3	113.4397	5.150	7	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:2:3:	2:2:3:	3:3:	C[5a]-3:O-2:C-3:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]N[5a]O[5a])(OC[6a])(CHN)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCO)	O(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]N[5a]O[5a])(OC[6a])(CHN)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCO){1|C<3>}	O(C[6a]C[6a]2)(CC[5a]C)	115.7490	0.944	6	115.7490	0.892	6	115.7490	0.892	6	115.7490	0.892	6	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)(H)	115.8350	0.000	1	115.8350	0.000	1	116.5980	1.164	2	116.5980	1.164	2	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(OH)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO)	O(CC[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(OH)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO){1|C<3>}	O(CC[5a]C)(H)	117.3610	0.000	1	117.3610	0.000	1	116.5980	1.164	2	116.5980	1.164	2	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]2)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	O(CC[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CC[6a]2)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	O(CC[5a]C)(CCO)	111.5390	0.000	1	111.5390	0.000	1	112.7480	2.923	2	112.7480	2.923	2	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	O(CC[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	O(CC[5a]C)(CCO)	113.9570	0.000	1	113.9570	0.000	1	112.7480	2.923	2	112.7480	2.923	2	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])2(OH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]O)	O(CC[5a]2)(H)	C(C[5a]C[5a]N[5a])2(OH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]O){1|C<3>,1|H<1>}	O(CC[5a]2)(H)	117.8505	3.556	2	117.8505	12.645	2	117.8505	12.645	2	117.8505	12.645	2	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	O(CC[5a]C)(CCO)	115.9290	0.000	1	115.9290	0.000	1	115.5595	0.273	2	115.9572	0.290	5	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)(CC[6a]O)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)(CC[6a]O)	115.1900	0.000	1	115.1900	0.000	1	115.5595	0.273	2	115.9572	0.290	5	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO)	O(CC[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO){1|C<4>}	O(CC[5a]C)(CCO)	116.4520	0.206	2	116.4520	0.043	2	116.2223	0.180	3	115.9572	0.290	5	112.2360	3.160	1408	112.2360	3.160	1408
930	727	893	0:SP2_SP2_SP2	C	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO)	O(CC[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO){1|C<4>}	O(CC[5a]C)(CCO)	115.7630	0.000	1	115.7630	0.000	1	116.2223	0.180	3	115.9572	0.290	5	112.2360	3.160	1408	112.2360	3.160	1408
930	727	901	0:SP2_SP1_SP2	C	C[5a]	N	3:1:1:	3:2:3:	3:	C[5a]-3:N-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	N(CC[5a]O)	C(C[5a]C[5a]S[5a])(N)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)	116.9830	0.000	1	116.9830	0.000	1	116.9830	0.000	1	116.9830	0.000	1	117.4885	0.511	2	117.4885	0.511	2
930	727	901	0:SP2_SP1_SP2	C	C[5a]	N	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:N-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NOU)(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	N(CC[5a]N)	C(C[5a]C[5a]N[5a])(NOU)(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	N(CC[5a]N)	117.9940	0.000	1	117.9940	0.000	1	117.9940	0.000	1	117.9940	0.000	1	117.4885	0.511	2	117.4885	0.511	2
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:2:1:	2:2:3:	4:3:	C[5a]-3:S-2:O-1:	N[5a]-2:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]N[5a]S[5a])(SC)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS)	S(CC[6a]HH)(CC[5a]O)	C(C[5a]N[5a]S[5a])(SC)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS){2|C<3>}	S(CC[6a]HH)(CC[5a]O)	113.8630	0.000	1	113.8630	0.000	1	113.8630	0.000	1	113.8630	0.000	1	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:2:1:	3:2:3:	3:2:	C[5a]-3:S-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:S-2:	C(C[5a]C[5a]O[5a])(SS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS)	S(CC[5a]O)(SC)	C(C[5a]C[5a]O[5a])(SS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){2|H<1>}	S(CC[5a]O)(SC)	112.6350	0.000	1	112.6350	0.000	1	112.6350	0.000	1	112.6350	0.000	1	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:2:1:	3:2:3:	3:3:	C[5a]-3:S-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C[5]-3:C-3:	C(C[5a]C[5a]O[5a])(SC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS)	S(C[5]C[5]S[5])(CC[5a]O)	C(C[5a]C[5a]O[5a])(SC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){2|H<1>}	S(C[5]C[5]S[5])(CC[5a]O)	110.5310	0.000	1	110.5310	0.000	1	110.5310	0.000	1	112.0905	4.864	2	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:2:1:	3:2:3:	3:3:	C[5a]-3:S-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(SC[6a])(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS)	S(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5a]S[5a])(SC[6a])(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS){1|C<3>}	S(C[6a]C[6a]2)(CC[5a]O)	113.6500	0.000	1	113.6500	0.000	1	113.6500	0.000	1	112.0905	4.864	2	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:2:1:	3:3:3:	3:4:	C[5a]-3:S-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(SC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS)	S(CC[5a]O)(CCHH)	C(C[5a]C[5a]2)(SC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS){1|H<1>,3|C<3>}	S(CC[5a]O)(CCHH)	113.9710	0.000	1	113.9710	0.000	1	113.9710	0.000	1	112.6315	3.589	2	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:2:1:	3:3:3:	3:4:	C[5a]-3:S-2:S-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(SC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS)	S(CC[5a]S)(CCHH)	C(C[5a]C[5a]2)(SC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS){1|S<2>,2|C<3>}	S(CC[5a]S)(CCHH)	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	112.6315	3.589	2	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a]-3:C-3:S-2:	C[5a,6]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS)	S(CC[5a]C)(CH3)	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS){1|C<3>,1|C<4>,1|O<2>}	S(CC[5a]C)(CH3)	118.0480	0.000	1	118.0480	0.000	1	118.0480	0.000	1	117.9873	0.173	7	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	S(CC[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){1|C<3>,1|H<1>}	S(CC[5a]C)(CH3)	118.7300	0.000	1	118.7300	0.000	1	117.9772	0.206	6	117.9873	0.173	7	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS)	S(CC[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS){1|C<3>,1|O<2>}	S(CC[5a]C)(CH3)	117.8605	0.331	4	117.8605	0.110	4	117.9772	0.206	6	117.9873	0.173	7	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	S(CC[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){2|H<1>}	S(CC[5a]C)(CH3)	117.6910	0.000	1	117.6910	0.000	1	117.9772	0.206	6	117.9873	0.173	7	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:2:	C[5a]-3:C-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C-3:S-2:	C(C[5a]C[5a]2)(CClN)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS)	S(CC[5a]C)(SN)	C(C[5a]C[5a]2)(CClN)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS){1|C<4>}	S(CC[5a]C)(SN)	118.3615	1.744	2	118.3615	3.043	2	118.3615	3.043	2	118.3615	3.043	2	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S)	S(C[6a]C[6a]2)(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CC[5a]C[5])	118.8456	2.241	8	118.8456	5.024	8	118.9389	6.336	12	118.6753	5.495	15	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S)	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	119.1255	3.382	4	119.1255	11.440	4	118.9389	6.336	12	118.6753	5.495	15	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])2(SC[6a])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]S)	S(C[6a]C[6a]N[6a])(CC[5a]2)	C(C[5a]C[5a]N[5a])2(SC[6a])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]S){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[5a]2)	118.2810	0.672	2	118.2810	0.451	2	118.2810	0.451	2	118.6753	5.495	15	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:S-2:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:C[6a]-3:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S)	S(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S){1|H<1>,3|C<3>}	S(CC[5a]C[6a])(C[6a]C[6a]2)	116.3000	0.000	1	116.3000	0.000	1	116.3000	0.000	1	118.6753	5.495	15	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C-3:S-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS)	S(CC[5a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS){1|C<4>,1|H<1>,2|C<3>}	S(CC[5a]C)(CH3)	111.1970	0.000	1	111.1970	0.000	1	115.4685	36.491	2	116.1445	17.809	4	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C-3:S-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS)	S(CC[5a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS){1|C<4>,1|H<1>,2|C<3>}	S(CC[5a]C)(CH3)	119.7400	0.000	1	119.7400	0.000	1	115.4685	36.491	2	116.1445	17.809	4	117.1554	9.482	34	117.1554	9.482	34
930	727	909	0:SP2_SP2_SP2	C	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])2(SC)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S)	S(CC[5a]2)(CH3)	C(C[5a]C[5a]N[5a])2(SC)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	S(CC[5a]2)(CH3)	116.8205	3.887	2	116.8205	15.109	2	116.8205	15.109	2	116.1445	17.809	4	117.1554	9.482	34	117.1554	9.482	34
930	727	921	0:SP2_SP2_SP3	C	C[5a]	Se	3:2:1:	3:2:3:	3:2:	C[5a]-3:Se-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:Se-2:	C(C[5a]C[5a]O[5a])(SeSe)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO)	Se(CC[5a]O)(SeC)	C(C[5a]C[5a]O[5a])(SeSe)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO){2|H<1>}	Se(CC[5a]O)(SeC)	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1
930	727	924	0:SP2_SP-NON_SP2	C	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	Br(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){1|C<3>,1|H<1>}	Br(CC[5a]C[5])	112.6575	1.213	2	113.1707	1.525	3	113.1707	1.525	3	116.2440	2.738	23	116.2440	2.738	23	116.2440	2.738	23
930	727	924	0:SP2_SP-NON_SP2	C	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	Br(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){2|C<3>}	Br(CC[5a]C[5])	114.1970	0.000	1	113.1707	1.525	3	113.1707	1.525	3	116.2440	2.738	23	116.2440	2.738	23	116.2440	2.738	23
930	727	924	0:SP2_SP-NON_SP2	C	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]Br)	Br(CC[5a]2)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	Br(CC[5a]2)	116.5010	0.556	2	116.5010	0.309	2	116.7050	1.295	20	116.2440	2.738	23	116.2440	2.738	23	116.2440	2.738	23
930	727	924	0:SP2_SP-NON_SP2	C	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Br)	Br(CC[5a]2)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	Br(CC[5a]2)	117.4376	1.164	10	117.4376	1.354	10	116.7050	1.295	20	116.2440	2.738	23	116.2440	2.738	23	116.2440	2.738	23
930	727	924	0:SP2_SP-NON_SP2	C	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]Br)	Br(CC[5a]2)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	Br(CC[5a]2)	115.8932	0.288	4	115.8932	0.083	4	116.7050	1.295	20	116.2440	2.738	23	116.2440	2.738	23	116.2440	2.738	23
930	727	924	0:SP2_SP-NON_SP2	C	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Br)	Br(CC[5a]2)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	Br(CC[5a]2)	115.7870	0.365	4	115.7870	0.133	4	116.7050	1.295	20	116.2440	2.738	23	116.2440	2.738	23	116.2440	2.738	23
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:2:3:	2:2:3:	3:3:1:	C[5a]-3:O-2:C-3:	N[5a]-2:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]N[5a]O[5a])(OC[6a])(CHN)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCO)	C(CC[5a]O)(NCC)(H)	C(C[5a]N[5a]O[5a])(OC[6a])(CHN)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCO){1|C<3>}	C(CC[5a]O)(NCC)(H)	120.3292	0.934	6	120.3292	0.872	6	120.3292	0.872	6	120.3292	0.872	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:N-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C(CC[5a]N)(NC[6a]O)(COO)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]N)(NC[6a]O)(COO)	117.2270	0.000	1	117.2270	0.000	1	117.2270	0.000	1	117.2270	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]N[5a])2(CCH)	C(CC[5a]H)(CN)(H)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]N[5a])2(CCH){1|Mo<8>}	C(CC[5a]H)(CN)(H)	123.8640	1.459	2	123.8640	2.130	2	123.8640	2.130	2	123.8640	2.130	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5a]H)(CCH)(H)	127.3695	0.400	2	127.3695	0.160	2	127.3695	0.160	2	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a])2(CCH)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a])2(CCH){1|Mn<6>}	C(C[5a]N[5a]2)(CC[5a]H)(H)	122.8370	0.000	1	122.8370	0.000	1	122.8370	0.000	1	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	122.7460	0.000	1	122.7460	0.000	1	122.7460	0.000	1	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]N[5a]O[5a])(CCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH){1|C<4>}	C(CC[5a]H)(COO)(H)	127.0870	1.171	2	127.0870	1.371	2	127.0870	1.371	2	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	125.0640	0.000	1	125.0640	0.000	1	123.7857	2.119	15	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a,6a]C[6a])(CC[5a]H)(H)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a,6a]C[6a])(CC[5a]H)(H)	123.7535	0.675	2	123.7535	0.456	2	123.7857	2.119	15	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.9513	0.837	9	123.9513	0.701	9	123.7857	2.119	15	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	119.3790	0.000	1	119.3790	0.000	1	123.7857	2.119	15	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.9810	0.000	1	123.9810	0.000	1	123.7857	2.119	15	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]S[5a])(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]S[5a])(O[5a]C[5a])(CCH){1|O<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.2920	0.000	1	125.2920	0.000	1	123.7857	2.119	15	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	121.8260	0.000	1	121.8260	0.000	1	121.8260	0.000	1	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	124.2020	0.000	1	124.2020	0.000	1	124.8918	1.753	8	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.9574	1.683	5	124.9574	2.833	5	124.8918	1.753	8	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH){1|N<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.0725	0.613	2	125.0725	0.376	2	124.8918	1.753	8	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]N[5a]S[5a])(CCH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	115.8080	0.000	1	115.8080	0.000	1	116.5240	1.025	2	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	C(CC[5a]O)(CHN)(H)	C(C[5a]N[5a]S[5a])(CCH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CHN)(H)	117.2400	0.000	1	117.2400	0.000	1	116.5240	1.025	2	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	C(C[6a]C[6a,6a]C[6a])(CC[5a]O)(O)	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	C(C[6a]C[6a,6a]C[6a])(CC[5a]O)(O)	117.8030	0.000	1	117.8030	0.000	1	117.8030	0.000	1	123.7301	7.773	33	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:O-2:	C(C[5a]N[5a]O[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C(C[5a]N[5a]O[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(OC)	127.7330	0.000	1	127.7330	0.000	1	127.7330	0.000	1	129.4140	5.652	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:S-2:	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(SC[6a])	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(SC[6a])	131.0950	0.000	1	131.0950	0.000	1	131.0950	0.000	1	129.4140	5.652	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C-3:Cl-1:	N[5a]-2:O[5a]-2:C-3:	C[5a]-3:N[5]-3:C-3:	C(C[5a]N[5a]O[5a])(CC[5a]N[5])(Cl)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CClC)	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	C(C[5a]N[5a]O[5a])(CC[5a]N[5])(Cl)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CClC){2|C<3>}	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	121.9070	0.000	1	121.9070	0.000	1	121.9070	0.000	1	126.5297	21.596	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]N[5a]O[5a])(CC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]N[5a]O[5a])(CC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)2(CC[5a]H)	131.2010	0.000	1	131.2010	0.000	1	131.2010	0.000	1	126.5297	21.596	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:S-3:	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(SCO)	126.4810	0.000	1	126.4810	0.000	1	126.4810	0.000	1	126.5297	21.596	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	2:2:3:	3:4:4:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]N[5a]S[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	C(CC[5a]H)(CCHO)(CH3)	C(C[5a]N[5a]S[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	C(CC[5a]H)(CCHO)(CH3)	127.3110	0.000	1	127.3110	0.000	1	127.3110	0.000	1	127.3110	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]N[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	C(CC[5a]H)(H)2	C(C[5a]C[5a,6a]N[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){1|C<4>,1|N<3>,2|N<2>}	C(CC[5a]H)(H)2	123.8180	0.000	1	123.8180	0.000	1	123.8180	0.000	1	126.6433	17.082	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(H)2	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5a]H)(H)2	124.7250	0.000	1	124.7250	0.000	1	124.7250	0.000	1	126.6433	17.082	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:Br-1:Br-1:	C(C[5a]C[5a]S[5a])(CBr2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(Br)2	C(C[5a]C[5a]S[5a])(CBr2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(Br)2	131.3870	0.000	1	131.3870	0.000	1	131.3870	0.000	1	126.6433	17.082	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,1|N<2>,2|C<3>}	C(CC[5a]H)(OC)(O)	126.6460	0.000	1	127.7400	2.394	2	126.6932	1.250	6	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(OC)(O)	128.8340	0.000	1	127.7400	2.394	2	126.6932	1.250	6	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C(CC[5a]H)(OH)(O)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(OH)(O)	126.1697	0.435	4	126.1697	0.190	4	126.6932	1.250	6	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]S[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a,6a]S[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(OC)(O)	123.3385	2.205	2	123.3385	4.864	2	123.3385	4.864	2	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	C(CC[5a]H)(CN)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){1|C<4>,2|C<3>}	C(CC[5a]H)(CN)(H)	126.2520	2.594	2	126.2520	6.727	2	125.4680	5.208	3	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CH)(H)	123.9000	0.000	1	123.9000	0.000	1	125.4680	5.208	3	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:S-2:H-1:	C(C[5a]C[5a]N[5a])(CHS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(CC[5a]H)(SC)(H)	C(C[5a]C[5a]N[5a])(CHS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(SC)(H)	127.2210	0.000	1	127.2210	0.000	1	127.2210	0.000	1	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CN)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|C<4>}	C(CC[5a]H)(CN)(H)	123.9460	0.000	1	123.9460	0.000	1	124.9515	2.022	2	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CN)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<4>}	C(CC[5a]H)(CN)(H)	125.9570	0.000	1	125.9570	0.000	1	124.9515	2.022	2	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]S[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(NC)(H)	C(C[5a]C[5a]S[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(NC)(H)	125.7575	0.634	2	125.7575	0.402	2	125.7575	0.402	2	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH){1|C<4>,1|N<2>}	C(CC[5a]H)(OC)(O)	120.0490	0.000	1	120.0490	0.000	1	121.0633	1.144	13	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)(OC)(O)	121.7910	0.000	1	121.1478	1.146	12	121.0633	1.144	13	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	C(CC[5a]H)(OC)(O)	120.8954	0.668	7	121.1478	1.146	12	121.0633	1.144	13	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|N<2>}	C(CC[5a]H)(OC)(O)	121.1200	0.000	1	121.1478	1.146	12	121.0633	1.144	13	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|C<3>}	C(CC[5a]H)(OC)(O)	122.0165	2.686	2	121.1478	1.146	12	121.0633	1.144	13	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|N<2>}	C(CC[5a]H)(OC)(O)	120.5620	0.000	1	121.1478	1.146	12	121.0633	1.144	13	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:O-1:	C(C[5a]C[5a]O[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(NH)(O)	C(C[5a]C[5a]O[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(NH)(O)	116.5460	0.000	1	116.5460	0.000	1	116.5460	0.000	1	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:N-2:H-1:	C(C[5a]N[5a]2)(CHN)(O)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO)	C(CC[5a]O)(NO)(H)	C(C[5a]N[5a]2)(CHN)(O)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(NO)(H)	114.2740	0.000	1	114.2740	0.000	1	114.2740	0.000	1	123.1136	11.494	31	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|Si<4>,1|C<3>}	C(CC[5a]H)(CN)2	130.5010	0.000	1	130.5010	0.000	1	129.9786	0.542	21	129.9786	0.542	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|N<3>}	C(CC[5a]H)(CN)2	130.1650	0.348	2	130.1650	0.121	2	129.9786	0.542	21	129.9786	0.542	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C(CC[5a]H)(CN)2	128.9875	0.337	2	128.9875	0.114	2	129.9786	0.542	21	129.9786	0.542	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)(CN)2	130.0142	0.954	5	130.0465	0.549	16	129.9786	0.542	21	129.9786	0.542	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CN)2	130.1526	0.711	9	130.0465	0.549	16	129.9786	0.542	21	129.9786	0.542	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<5>,1|H<1>}	C(CC[5a]H)(CN)2	129.6500	0.352	2	130.0465	0.549	16	129.9786	0.542	21	129.9786	0.542	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:F-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:F-1:	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF){1|Si<4>,1|O<2>}	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	129.6750	0.000	1	129.6750	0.000	1	129.6750	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	130.4580	0.000	1	130.4580	0.000	1	130.4580	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	C(C[6a]C[6a]N[6a])(CC[5a]H)(H)	C(C[5a]C[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){2|C<3>,2|H<1>}	C(C[6a]C[6a]N[6a])(CC[5a]H)(H)	125.4095	1.172	2	125.4095	1.373	2	125.4095	1.373	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]O[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]O[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|O<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	127.4970	0.000	1	127.4970	0.000	1	127.4970	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:Br-1:	C(C[5a]C[5a]N[5a])(CBrC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(Br)	C(C[5a]C[5a]N[5a])(CBrC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	C(CC[5a]H)(COO)(Br)	131.6170	0.000	1	131.6170	0.000	1	131.6170	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(COO)(H)	124.4680	0.000	1	124.4680	0.000	1	124.8304	2.629	7	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(H)	125.6790	0.000	1	125.6790	0.000	1	124.8304	2.629	7	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	C(CC[5a]H)(CCO)(H)	123.3050	0.000	1	123.3050	0.000	1	124.8304	2.629	7	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(CC[5a]H)(CHO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	C(CC[5a]H)(CHO)(H)	125.4510	0.000	1	125.4510	0.000	1	124.8304	2.629	7	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	C(CC[5a]H)(CCO)(H)	123.2320	0.000	1	123.2320	0.000	1	124.8304	2.629	7	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	C(CC[5a]H)(CCH)(H)	125.8390	2.761	2	125.8390	7.621	2	124.8304	2.629	7	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH)	C(CC[5a]H)(NCC)(H)	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5a]H)(NCC)(H)	121.1105	0.527	2	121.1105	0.278	2	121.1105	0.278	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.0680	0.000	1	124.8675	1.278	2	123.8208	1.645	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.6670	0.000	1	124.8675	1.278	2	123.8208	1.645	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH){1|S<4>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	122.3875	0.021	2	122.3875	0.000	2	123.8208	1.645	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.2820	0.000	1	125.2820	0.000	1	123.8208	1.645	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	122.5450	0.000	1	122.5450	0.000	1	123.8208	1.645	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.1450	0.000	1	124.1450	0.000	1	123.8208	1.645	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.0840	0.000	1	124.0840	0.000	1	123.8208	1.645	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:Cl-1:	C(C[5a]C[5a]O[5a])(CClC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C(CC[5a]H)(CC[6a]O)(Cl)	C(C[5a]C[5a]O[5a])(CClC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(CC[5a]H)(CC[6a]O)(Cl)	128.0210	2.591	2	128.0210	6.712	2	128.0210	6.712	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(CC[5a]H)(COO)(H)	126.0270	0.000	1	126.0270	0.000	1	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CCN)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CCN)(H)	125.2293	1.507	3	125.2293	2.270	3	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5a]H)(CCO)(H)	125.8240	0.000	1	126.7717	0.720	6	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CCO)(H)	126.9612	0.794	5	126.7717	0.720	6	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CC[5]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CC[5]O)(H)	127.2210	0.000	1	127.2210	0.000	1	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CC[5a]O)(H)	127.5515	0.487	2	127.5515	0.237	2	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]N)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CC[6a]N)(H)	126.3840	0.000	1	126.3840	0.000	1	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	127.2430	0.636	3	126.4509	0.936	11	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	126.1539	0.923	8	126.4509	0.936	11	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CNO)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CNO)(H)	126.2520	0.550	4	126.2520	0.302	4	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CN[5]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CN[5]O)(H)	125.5030	0.000	1	125.5030	0.000	1	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)(COO)(H)	127.5760	0.000	1	126.8770	2.430	5	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(CC[5a]H)(COO)(H)	125.8670	0.000	1	126.8770	2.430	5	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(H)	126.9807	2.022	3	126.8770	2.430	5	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<3>,2|F<1>}	C(CC[5a]H)(CCH)(H)	128.9550	0.000	1	128.6521	0.111	7	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<4>,2|F<1>}	C(CC[5a]H)(CCH)(H)	128.6017	0.335	6	128.6521	0.111	7	126.8446	1.627	42	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH)	C(CC[5a]H)(NCC)(H)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(NCC)(H)	122.8875	0.371	2	122.8875	0.138	2	125.3416	2.307	9	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(NOO)(H)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C(CC[5a]H)(NOO)(H)	126.9040	0.000	1	126.0427	0.473	7	125.3416	2.307	9	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(NOO)(H)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(NOO)(H)	125.8992	0.628	6	126.0427	0.473	7	125.3416	2.307	9	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	124.7225	0.371	2	124.7225	0.138	2	125.5272	15.881	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	125.9938	5.199	5	125.7955	21.860	6	125.5272	15.881	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	124.8040	0.000	1	125.7955	21.860	6	125.5272	15.881	8	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6]C[6]2)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(C[6]C[6]2)(CC[5a]H)(H)	126.9170	0.000	1	126.9170	0.000	1	127.2803	0.105	3	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6]C[6]O[6])(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(C[6]C[6]O[6])(CC[5a]H)(H)	127.4620	0.107	2	127.4620	0.012	2	127.2803	0.105	3	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.8519	1.093	8	125.8519	1.194	8	125.3164	1.396	17	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH){4|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.3700	0.000	1	124.3700	0.000	1	125.3164	1.396	17	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.5430	1.342	5	124.5430	1.800	5	125.3164	1.396	17	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.7520	0.311	2	125.7520	0.097	2	125.3164	1.396	17	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.9750	0.000	1	124.9750	0.000	1	125.3164	1.396	17	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	127.1437	0.805	9	127.1437	0.648	9	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CCH)(H)	125.7060	0.000	1	125.7060	0.000	1	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CCO)(H)	126.6260	1.274	2	126.6260	1.624	2	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[5]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(CC[5a]H)(CC[5]H)(H)	127.9190	0.000	1	127.9190	0.000	1	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(CC[5a]H)(CC[6]H)(H)	125.9110	0.000	1	125.9110	0.000	1	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	126.4352	1.115	4	127.1349	2.013	15	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	125.8320	0.000	1	127.1349	2.013	15	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	127.0430	0.000	1	127.1349	2.013	15	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(CC[5a]H)(CC[6a]O)(H)	129.1873	0.292	3	127.1349	2.013	15	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	126.8075	1.211	6	127.1349	2.013	15	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CHO)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CHO)(H)	126.6280	0.000	1	126.6280	0.000	1	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[5]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	C(CC[5a]H)(CC[5]O)(H)	126.1440	0.000	1	126.1440	0.000	1	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<3>}	C(CC[5a]H)(COO)(H)	123.7190	0.000	1	123.7190	0.000	1	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	C(CC[5a]H)(CC[6a]H)(H)	124.8030	0.000	1	124.8030	0.000	1	126.8302	1.717	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5]C[5]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[5]C[5]2)(CC[5a]H)(H)	125.2300	0.000	1	124.7870	0.392	2	126.3286	3.124	5	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5]C[5]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C(C[5]C[5]2)(CC[5a]H)(H)	124.3440	0.000	1	124.7870	0.392	2	126.3286	3.124	5	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	125.9460	0.000	1	125.9460	0.000	1	126.3286	3.124	5	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5]N[5]S[5])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(C[5]N[5]S[5])(CC[5a]H)(H)	128.0615	1.094	2	128.0615	1.197	2	126.3286	3.124	5	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	129.7313	3.173	6	129.7313	10.071	6	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.8010	0.899	2	126.8010	0.809	2	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<2>,1|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	130.8835	1.247	2	127.2538	5.861	9	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.2493	1.511	4	127.2538	5.861	9	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.9160	0.000	1	127.2538	5.861	9	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	125.3020	0.199	2	127.2538	5.861	9	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.0170	0.000	1	126.0170	0.000	1	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.4050	0.000	1	132.0701	20.013	31	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.5645	2.105	2	132.0701	20.013	31	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	125.6025	0.422	2	132.0701	20.013	31	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	134.0202	4.397	19	132.0701	20.013	31	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	131.0417	0.998	6	132.0701	20.013	31	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.8010	0.000	1	132.0701	20.013	31	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.1333	0.406	4	126.1333	0.165	4	130.2264	19.106	53	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6]C[6]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(C[6]C[6]2)(CC[5a]H)(H)	127.2625	1.084	4	126.8971	0.826	7	126.3691	1.401	10	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6]C[6]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6]C[6]2)(CC[5a]H)(H)	126.4100	0.304	3	126.8971	0.826	7	126.3691	1.401	10	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6]C[6]N[6])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6]C[6]N[6])(CC[5a]H)(H)	125.1370	0.758	3	125.1370	0.574	3	126.3691	1.401	10	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.3693	0.766	3	125.3693	0.587	3	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	126.3635	0.453	2	126.3635	0.205	2	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	127.2990	0.000	1	127.2990	0.000	1	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	127.6520	0.000	1	127.6520	0.000	1	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.8280	0.000	1	124.8280	0.000	1	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	126.8820	0.000	1	126.8820	0.000	1	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	126.5690	0.000	1	127.0890	0.541	2	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a,6a]2)(CC[5a]H)(H)	127.6090	0.000	1	127.0890	0.541	2	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.5287	0.746	3	125.2678	1.293	17	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.5510	1.608	3	125.2678	1.293	17	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	126.6535	1.129	2	125.2678	1.293	17	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.1117	0.963	3	125.2678	1.293	17	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|S<2>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	127.0220	0.000	1	125.2678	1.293	17	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.3298	0.521	5	125.2678	1.293	17	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]N[6a]O[6a])(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(C[6a]N[6a]O[6a])(CC[5a]H)(H)	123.2080	0.000	1	123.2080	0.000	1	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	126.0080	0.996	2	126.0080	0.991	2	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.5740	0.106	2	125.5740	0.011	2	125.6242	1.457	33	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	122.3660	0.000	1	122.3660	0.000	1	122.3660	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH)	C(CC[5a]H)(CC[5]H)(H)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH){1|O<1>,3|C<3>}	C(CC[5a]H)(CC[5]H)(H)	123.9280	0.000	1	123.9280	0.000	1	125.6135	5.682	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(H)	127.2990	0.000	1	127.2990	0.000	1	125.6135	5.682	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	C(C[5]N[5]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	C(C[5]N[5]2)(CC[5a]H)(H)	124.6170	0.000	1	124.6170	0.000	1	122.2083	5.429	3	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	C(C[5]N[5]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	C(C[5]N[5]2)(CC[5a]H)(H)	122.0420	0.000	1	122.0420	0.000	1	122.2083	5.429	3	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH)	C(C[5]N[5]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH){1|N<3>}	C(C[5]N[5]2)(CC[5a]H)(H)	119.9660	0.000	1	119.9660	0.000	1	122.2083	5.429	3	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	C(C[5a]N[5a]2)(CC[5a]H)(H)	122.8263	0.512	4	122.8263	0.262	4	123.1182	0.623	5	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(C[5a]N[5a]2)(CC[5a]H)(H)	124.2860	0.000	1	124.2860	0.000	1	123.1182	0.623	5	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	122.6460	0.000	1	122.5275	0.028	2	122.7682	1.265	11	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	122.4090	0.000	1	122.5275	0.028	2	122.7682	1.265	11	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){4|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.5000	0.000	1	123.5000	0.000	1	122.7682	1.265	11	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.1195	0.520	2	124.1195	0.270	2	122.7682	1.265	11	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	122.3058	1.034	4	122.5480	1.095	5	122.7682	1.265	11	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.5170	0.000	1	122.5480	1.095	5	122.7682	1.265	11	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	120.9160	0.000	1	120.9160	0.000	1	122.7682	1.265	11	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:S[5a]-2:C-3:	C-3:N-3:S-1:	C(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	C(CC[5a]H)(NC[6a]H)(S)	C(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	C(CC[5a]H)(NC[6a]H)(S)	126.7060	0.000	1	126.7060	0.000	1	126.7060	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	121.9590	0.000	1	121.9590	0.000	1	121.9590	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(O)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(O)	121.4110	2.824	2	121.4110	7.976	2	121.4110	7.976	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){2|C<3>}	C(CC[5a]O)(CC[6a]H)(H)	117.3230	0.000	1	117.3230	0.000	1	117.4767	2.610	12	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO)	C(CC[5a]O)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO){2|C<4>}	C(CC[5a]O)(CC[6a]O)(H)	120.3800	0.000	1	120.3800	0.000	1	117.4767	2.610	12	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO)	C(CC[5a]O)2(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO){2|C<4>}	C(CC[5a]O)2(H)	121.1060	0.000	1	121.1060	0.000	1	117.4767	2.610	12	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	C(CC[5a]O)(CC[6a]H)(H)	116.7456	0.674	5	116.7679	0.321	9	117.4767	2.610	12	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<4>}	C(CC[5a]O)(CC[6a]H)(H)	116.7957	0.499	4	116.7679	0.321	9	117.4767	2.610	12	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C(CC[5a]O)(CC[6a]H)(H)	116.6855	1.921	2	116.6855	3.691	2	117.1288	3.790	20	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]H)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]H)(CC[5a]O)(H)	116.6435	0.257	2	116.6435	0.066	2	117.1288	3.790	20	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	116.3809	1.164	7	116.3809	1.355	7	117.1288	3.790	20	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]O)(H)	120.2850	1.218	4	120.2850	1.484	4	117.1288	3.790	20	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]S)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]S)(H)	116.4825	0.480	4	116.4825	0.230	4	117.1288	3.790	20	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CSS)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CSS)(H)	114.1820	0.000	1	114.1820	0.000	1	117.1288	3.790	20	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]O[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(NHH)(O)	C(C[5a]C[5a]O[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(NHH)(O)	118.1677	0.121	3	118.1677	0.015	3	118.1677	0.015	3	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	116.6580	0.000	1	116.3090	0.244	2	116.3090	0.244	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	115.9600	0.000	1	116.3090	0.244	2	116.3090	0.244	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	120.2026	0.866	20	120.2026	0.750	20	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	118.7705	0.554	2	118.7705	0.307	2	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CHN)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	C(CC[5a]O)(CHN)(H)	117.0270	0.000	1	117.0270	0.000	1	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO)	C(CC[5a]O)(CHN)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO){1|N<3>,3|C<3>}	C(CC[5a]O)(CHN)(H)	120.0290	0.000	1	120.0290	0.000	1	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]H)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]H)(CC[5a]O)(H)	116.7680	0.000	1	116.7680	0.000	1	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCH)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCH)(H)	117.2410	0.000	1	117.2410	0.000	1	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCS)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCS)(H)	117.5320	0.335	3	117.5320	0.112	3	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	117.2300	0.956	9	117.2276	0.459	29	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Cl<1>,1|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	117.1742	0.405	6	117.2276	0.459	29	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|H<1>,1|I<1>}	C(CC[5a]O)(CC[6a]H)(H)	117.0860	0.769	2	117.2276	0.459	29	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	117.2762	0.606	12	117.2276	0.459	29	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]O)(H)	119.2460	0.000	1	119.2460	0.000	1	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CHN)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CHN)(H)	117.6650	0.000	1	117.6650	0.000	1	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CSS)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CSS)(H)	115.5720	0.000	1	115.5720	0.000	1	118.3170	2.540	61	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]S[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(NCH)(O)	C(C[5a]C[5a]S[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(NCH)(O)	118.6080	0.000	1	118.6080	0.000	1	118.6080	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	117.4850	0.000	1	117.4850	0.000	1	117.1095	0.282	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5]C[5]S[5])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(C[5]C[5]S[5])(CC[5a]O)(H)	116.7340	0.000	1	116.7340	0.000	1	117.1095	0.282	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	118.4170	0.000	1	118.4170	0.000	1	118.4170	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	119.8772	0.239	6	119.7549	0.152	7	119.1981	0.588	13	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	119.0210	0.000	1	119.7549	0.152	7	119.1981	0.588	13	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	119.3660	0.000	1	119.3660	0.000	1	119.1981	0.588	13	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	118.6435	0.357	2	118.3850	0.159	5	119.1981	0.588	13	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	117.9990	0.107	2	118.3850	0.159	5	119.1981	0.588	13	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	118.6400	0.000	1	118.3850	0.159	5	119.1981	0.588	13	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	N[5]-3:C-3:Se-1:	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(N[5]C[5]2)(CC[5a]O)(Se)	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(N[5]C[5]2)(CC[5a]O)(Se)	117.4400	0.000	1	117.4400	0.000	1	117.4400	0.000	1	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]2)(CCH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]N[5a]2)(CCH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	C(CC[5a]O)(CC[6a]H)(H)	117.8225	0.258	2	117.8225	0.067	2	117.8225	0.067	2	123.9828	23.847	382	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:N-2:	C(C[5a]C[5a,6a]O[5a])(CC[6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(NC[6a])	C(C[5a]C[5a,6a]O[5a])(CC[6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(NC[6a])	127.2400	0.000	1	127.2400	0.000	1	127.2400	0.000	1	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CCO)(CN)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C(CC[5a]H)(CCO)(CN)	128.3620	0.000	1	128.3620	0.000	1	129.6647	1.906	9	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CHN)(CN)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CHN)(CN)	126.5050	0.000	1	126.5050	0.000	1	129.6647	1.906	9	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CNO)(CN)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CNO)(CN)	130.5245	0.415	2	130.5245	0.172	2	129.6647	1.906	9	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(COO)(CN)	130.1860	0.000	1	130.2132	0.103	5	129.6647	1.906	9	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(CN)	130.2200	0.370	4	130.2132	0.103	5	129.6647	1.906	9	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:S-2:	C(C[5a]C[5a]O[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(SAg)	C(C[5a]C[5a]O[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(SAg)	128.5450	0.000	1	128.5450	0.000	1	128.7840	0.190	3	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:S-2:	C(C[5a]C[5a]O[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(SZn)	C(C[5a]C[5a]O[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(SZn)	128.9035	0.542	2	128.9035	0.294	2	128.7840	0.190	3	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	127.7930	0.000	1	127.7930	0.000	1	128.9080	1.274	3	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	128.8810	0.000	1	128.8810	0.000	1	128.9080	1.274	3	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[5a]N[5a]O[5a])(CC[5a]H)(CN)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(C[5a]N[5a]O[5a])(CC[5a]H)(CN)	130.0500	0.000	1	130.0500	0.000	1	128.9080	1.274	3	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CN)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(CN)	129.7450	0.882	2	129.7450	0.779	2	128.7227	1.654	4	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CN)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CN)	127.7005	0.043	2	127.7005	0.002	2	128.7227	1.654	4	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(CN)	130.6370	0.434	2	130.6370	0.188	2	130.0143	0.863	6	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CHN)(CN)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CHN)(CN)	128.6410	0.000	1	128.6410	0.000	1	130.0143	0.863	6	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(COO)(CN)	130.2205	1.141	2	130.0570	0.731	3	130.0143	0.863	6	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(CN)	129.7300	0.000	1	130.0570	0.731	3	130.0143	0.863	6	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:S-2:	C(C[5a]C[5a]S[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(SZn)	C(C[5a]C[5a]S[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(SZn)	129.7090	1.090	2	129.7090	1.189	2	129.7090	1.189	2	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:C-2:	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(NCS)(CC)	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(NCS)(CC)	129.2330	0.011	2	129.2330	0.000	2	129.2330	0.000	2	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	128.1560	0.000	1	128.1560	0.000	1	128.1560	0.000	1	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CN)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(CN)	131.4160	1.918	4	131.4160	3.677	4	131.0627	2.508	6	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CN)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CN)	130.3560	0.088	2	130.3560	0.008	2	131.0627	2.508	6	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(CN)	130.1280	0.000	1	130.1280	0.000	1	130.1280	0.000	1	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CCH)(CN)	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCH)(CN)	120.7860	0.000	1	120.7860	0.000	1	120.7860	0.000	1	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:O-2:	C(C[5a]C[5a]O[5a])(CCO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CHH)(OC)	C(C[5a]C[5a]O[5a])(CCO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<3>,1|C<4>}	C(CC[5a]O)(CHH)(OC)	119.2050	0.000	1	119.2050	0.000	1	119.2050	0.000	1	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[5]-3:C-3:C-2:	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCO)	C(C[5]N[5]S[5])(CC[5a]O)(CN)	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCO){2|C<3>}	C(C[5]N[5]S[5])(CC[5a]O)(CN)	123.9760	0.000	1	123.9760	0.000	1	123.9760	0.000	1	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:S-2:	C(C[5a]C[5a]S[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCH)(SC)	C(C[5a]C[5a]S[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCH)(SC)	116.8835	0.571	2	116.8835	0.326	2	116.8835	0.326	2	128.4315	13.148	43	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a,6a]O[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]C[5a,6a]O[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)2(CC[5a]H)	128.0320	0.000	1	128.0320	0.000	1	128.0320	0.000	1	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CCC)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	C(CC[5a]H)(CCC)(COO)	127.3295	0.163	2	127.3295	0.027	2	126.5250	1.955	3	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<4>}	C(CC[5a]H)(COO)2	124.9160	0.000	1	124.9160	0.000	1	126.5250	1.955	3	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	N[4]-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CN[4]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C(N[4]C[4,5]C[4])(CC[5a]H)(COO)	C(C[5a]C[5a]N[5a])(CN[4]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	C(N[4]C[4,5]C[4])(CC[5a]H)(COO)	126.9740	0.000	1	126.9740	0.000	1	126.9740	0.000	1	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CCO)(COO)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CCO)(COO)	128.7390	0.000	1	128.7390	0.000	1	127.9755	1.166	2	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)2	127.2120	0.000	1	127.2120	0.000	1	127.9755	1.166	2	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:N-3:	C(C[5a]C[5a]O[5a])(CNN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(NCN)(NOO)	C(C[5a]C[5a]O[5a])(CNN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(NCN)(NOO)	127.9120	0.000	1	127.9120	0.000	1	127.9120	0.000	1	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	126.2260	0.007	2	126.2260	0.000	2	126.2260	0.000	2	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CNO)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CNO)	127.7745	0.209	2	127.7745	0.044	2	128.0172	4.059	6	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(COO)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(COO)	127.7860	0.000	1	126.9430	1.463	3	128.0172	4.059	6	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(COO)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(COO)	126.5215	1.364	2	126.9430	1.463	3	128.0172	4.059	6	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CCH)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(CCH)	131.7250	0.000	1	131.7250	0.000	1	128.0172	4.059	6	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:N[5]-3:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]N[5])(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(CC[6a]N[5])(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	127.9650	0.000	1	127.9650	0.000	1	127.9650	0.000	1	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)2	130.8050	0.000	1	130.8050	0.000	1	129.4637	1.479	3	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CCC)(CHO)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C(CC[5a]H)(CCC)(CHO)	128.7930	0.509	2	128.7930	0.259	2	129.4637	1.479	3	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:N-3:	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CNO)(NCH)	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CNO)(NCH)	129.6760	0.025	2	129.6760	0.001	2	129.4683	0.130	3	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:N-3:	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(COO)(NCH)	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(COO)(NCH)	129.0530	0.000	1	129.0530	0.000	1	129.4683	0.130	3	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CCO)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CCO)	130.1090	0.000	1	130.1090	0.000	1	129.9200	0.047	4	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CC[6a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CC[6a]C)	129.7880	0.000	1	129.8570	0.046	3	129.9200	0.047	4	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CC[6a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CC[6a]C)	129.8915	0.292	2	129.8570	0.046	3	129.9200	0.047	4	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)2(CC[5a]H)	130.9960	0.520	2	130.3293	0.917	4	129.9990	1.233	5	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6a]C[6a]2)2(CC[5a]H)	129.6625	0.838	2	130.3293	0.917	4	129.9990	1.233	5	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)2(CC[5a]H)	128.6780	0.000	1	128.6780	0.000	1	129.9990	1.233	5	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CCoH)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCoH)(CCH)	118.9785	1.199	2	118.9785	1.437	2	118.9785	1.437	2	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(CC[3]H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]O)(CC[3]H)	116.5390	0.000	1	116.5390	0.000	1	116.5390	0.000	1	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	S-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(SC[5x3,5x5,20x6]Co)(CC[5a]O)(CCH)	C(C[5a]C[5a]O[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(SC[5x3,5x5,20x6]Co)(CC[5a]O)(CCH)	120.7780	1.599	2	120.7780	2.558	2	120.7780	2.558	2	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CN[6]C)(COO)	C(C[5a]C[5a]S[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CN[6]C)(COO)	116.1250	2.094	2	116.1250	4.387	2	116.1250	4.387	2	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(CHO)	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]O)(CHO)	124.3140	0.444	2	124.3140	0.197	2	124.3140	0.197	2	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]N[5a]2)(CC[6a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(CCF)	C(C[5a]N[5a]2)(CC[6a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]O)(CCF)	115.4090	0.000	1	115.4090	0.000	1	115.4090	0.000	1	126.3280	20.793	42	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:C-3:F-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF)	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF){1|C<4>}	C(C[6a]C[6a]2)(CC[5a]F)(CH3)	132.0680	0.000	1	132.0680	0.000	1	132.0680	0.000	1	130.0330	11.837	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CC[6a]H)(CH3)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|S<1>}	C(CC[5a]H)(CC[6a]H)(CH3)	130.8007	0.892	13	130.8007	0.796	13	130.8007	0.796	13	130.0330	11.837	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(C[6]C[6]O[6])(CC[5a]O)(CH3)	118.0180	0.000	1	118.0180	0.000	1	118.0180	0.000	1	130.0330	11.837	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5a]H)(CCHH)(H)	123.6320	0.000	1	123.6320	0.000	1	123.9427	0.208	3	124.4718	1.853	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CHHN)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	C(CC[5a]H)(CHHN)(H)	124.4660	0.000	1	124.0980	0.271	2	123.9427	0.208	3	124.4718	1.853	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CHHN)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|N<2>,1|S<4>}	C(CC[5a]H)(CHHN)(H)	123.7300	0.000	1	124.0980	0.271	2	123.9427	0.208	3	124.4718	1.853	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CHHS)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CHHS)(H)	126.3340	0.000	1	126.3340	0.000	1	126.3340	0.000	1	124.4718	1.853	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	C(CC[5a]H)(CH3)(H)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){1|N<2>,3|C<3>}	C(CC[5a]H)(CH3)(H)	122.8340	0.000	1	122.8340	0.000	1	124.3345	4.503	2	124.4718	1.853	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH)	C(CC[5a]H)(CH3)(H)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH){2|C<3>}	C(CC[5a]H)(CH3)(H)	125.8350	0.000	1	125.8350	0.000	1	124.3345	4.503	2	124.4718	1.853	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:S-2:	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(CC[5a]H)(CCHH)(SC)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(CCHH)(SC)	129.3675	0.763	2	129.3675	0.582	2	128.8183	1.954	7	128.6109	1.746	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:S-2:	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(CC[5a]H)(CH3)(SC)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(CH3)(SC)	128.5986	1.605	5	128.5986	2.575	5	128.8183	1.954	7	128.6109	1.746	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:Se-2:	C(C[5a]C[5a]N[5a])(CSeC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(CC[5a]H)(CH3)(SeC)	C(C[5a]C[5a]N[5a])(CSeC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(CH3)(SeC)	127.2200	0.000	1	127.2200	0.000	1	127.2200	0.000	1	128.6109	1.746	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:2:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:Se-2:	C(C[5a]C[5a]O[5a])(CSeC)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH)	C(CC[5a]H)(CH3)(SeC)	C(C[5a]C[5a]O[5a])(CSeC)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(CH3)(SeC)	128.5500	0.000	1	128.5500	0.000	1	128.5500	0.000	1	128.6109	1.746	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	122.4060	0.000	1	122.4060	0.000	1	122.4060	0.000	1	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C(CC[5a]H)(CCHH)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	C(CC[5a]H)(CCHH)(CCH)	123.2560	0.000	1	123.2560	0.000	1	128.8537	13.989	4	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C(CC[5a]H)(CCHH)(COO)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(CC[5a]H)(CCHH)(COO)	130.9570	0.000	1	130.9570	0.000	1	128.8537	13.989	4	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CCHH)(CHO)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CCHH)(CHO)	130.8280	0.000	1	130.8280	0.000	1	128.8537	13.989	4	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CH3)(CCH)	130.3740	0.000	1	130.3740	0.000	1	128.8537	13.989	4	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:N-3:	C(C[5a]C[5a]O[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]H)(CH3)(NOO)	C(C[5a]C[5a]O[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CH3)(NOO)	128.2220	0.000	1	128.2220	0.000	1	128.2220	0.000	1	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	C(CC[5a]H)(CCHH)(CHN)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	C(CC[5a]H)(CCHH)(CHN)	131.0110	0.000	1	131.0110	0.000	1	131.0297	0.468	6	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CCHH)(CCO)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CCHH)(CCO)	131.8970	0.000	1	131.8970	0.000	1	131.0297	0.468	6	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CH3)(CCO)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C(CC[5a]H)(CH3)(CCO)	130.4320	0.284	2	130.4320	0.081	2	131.0297	0.468	6	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CHHO)(COO)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CHHO)(COO)	131.8080	0.000	1	131.8080	0.000	1	131.0297	0.468	6	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CHHS)(COO)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CHHS)(COO)	130.5980	0.000	1	130.5980	0.000	1	131.0297	0.468	6	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:N-3:	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5a]H)(CH3)(NOO)	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]H)(CH3)(NOO)	130.1130	0.000	1	130.1130	0.000	1	130.1130	0.000	1	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C(CC[5a]O)(CF3)(CSS)	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C(CC[5a]O)(CF3)(CSS)	115.1650	0.000	1	115.1650	0.000	1	115.1650	0.000	1	128.3928	23.129	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CCCH)(CH3)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	C(CC[5a]H)(CCCH)(CH3)	129.1260	0.000	1	129.1260	0.000	1	128.0362	0.975	6	128.9814	3.986	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	C(CC[5a]H)(CCHO)(CH3)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	C(CC[5a]H)(CCHO)(CH3)	127.8182	0.929	5	127.8182	0.862	5	128.0362	0.975	6	128.9814	3.986	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:S-4:C-4:	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C(CC[5a]H)(SCOO)(CH3)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C(CC[5a]H)(SCOO)(CH3)	131.1245	4.515	2	131.1245	20.384	2	131.1245	20.384	2	128.9814	3.986	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH)	C(CC[5a]H)(CH3)2	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH){1|C<4>,3|C<3>}	C(CC[5a]H)(CH3)2	130.9610	0.000	1	130.9610	0.000	1	130.9610	0.000	1	128.9814	3.986	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	3:4:4:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:C-4:	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	C(CC[5a]H)(CCHH)(CH3)	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	C(CC[5a]H)(CCHH)(CH3)	128.7833	0.026	3	128.7833	0.001	3	128.7833	0.001	3	128.9814	3.986	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]CH)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]CH)(CC[5a]H)(H)	124.6450	0.000	1	124.6450	0.000	1	124.6450	0.000	1	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5]-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH)	C(C[5]C[5]O[5]H)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH){1|C<3>}	C(C[5]C[5]O[5]H)(CC[5a]H)(H)	125.7050	0.000	1	125.7050	0.000	1	125.7050	0.000	1	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6]N[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(C[6]N[6]2H)(CC[5a]H)(H)	126.2450	0.000	1	126.6550	0.336	2	126.6550	0.336	2	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6]N[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(C[6]N[6]2H)(CC[5a]H)(H)	127.0650	0.000	1	126.6550	0.336	2	126.6550	0.336	2	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(CC[5]HH)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(CC[5]HH)(CC[5a]H)(H)	127.5960	0.000	1	127.5960	0.000	1	127.5960	0.000	1	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5]C[5]2Fe)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C(C[5]C[5]2Fe)(CC[5a]H)(H)	126.0730	0.000	1	126.7405	4.420	4	126.7405	4.420	4	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5]C[5]2Fe)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(C[5]C[5]2Fe)(CC[5a]H)(H)	127.9530	2.605	2	126.7405	4.420	4	126.7405	4.420	4	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5]C[5]2Fe)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C(C[5]C[5]2Fe)(CC[5a]H)(H)	124.9830	0.000	1	126.7405	4.420	4	126.7405	4.420	4	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[6]N[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[6]N[6]2H)(CC[5a]H)(H)	126.4490	0.000	1	126.4490	0.000	1	126.4490	0.000	1	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:I-1:	C[5a]-3:O[5a]-2:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(I)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI)	C(CC[6a]HH)(CC[5a]I)(H)	C(C[5a]C[5a]O[5a])(CCH)(I)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI){1|C<3>,1|C<4>}	C(CC[6a]HH)(CC[5a]I)(H)	124.8380	0.000	1	124.8380	0.000	1	124.8380	0.000	1	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	P-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CHP)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(PC[6a]3)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(CHP)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(PC[6a]3)(CC[5a]O)(H)	118.4790	0.000	1	118.4790	0.000	1	118.4790	0.000	1	125.6653	7.081	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-4:C-3:N-3:	C(C[5a]C[5a]O[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5a]CH)(CC[5a]H)(NOO)	C(C[5a]C[5a]O[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(CC[5a]CH)(CC[5a]H)(NOO)	130.0035	1.005	2	130.0035	1.010	2	130.0035	1.010	2	127.8353	14.608	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	P-4:C-3:C-3:	C(C[5a]C[5a]S[5a])(CCP)(H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH)	C(PC[6a]3)(CC[5a]H)(CRuH)	C(C[5a]C[5a]S[5a])(CCP)(H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH){2|H<1>}	C(PC[6a]3)(CC[5a]H)(CRuH)	123.4990	0.000	1	123.4990	0.000	1	123.4990	0.000	1	127.8353	14.608	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-4:C-3:C-4:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(CC[5]HH)(CC[5a]H)(CH3)	129.1190	0.000	1	129.1190	0.000	1	130.7625	2.033	4	129.5063	5.057	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-4:C-3:C-4:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(CC[5]HH)(CC[5a]H)(CH3)	131.6620	0.000	1	131.3103	1.249	3	130.7625	2.033	4	129.5063	5.057	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-4:C-3:C-4:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CC[5]HH)(CC[5a]H)(CH3)	131.1345	1.521	2	131.3103	1.249	3	130.7625	2.033	4	129.5063	5.057	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	4:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-4:C-3:C-4:	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C(C[6]N[6]2H)(CC[5a]H)(CH3)	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C(C[6]N[6]2H)(CC[5a]H)(CH3)	126.9940	0.501	2	126.9940	0.251	2	126.9940	0.251	2	129.5063	5.057	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:2:3:	6:3:3:	C-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5x3,5x5,20x6]-6:C-3:C-3:	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[5a]H)(COO)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[5a]H)(COO)	129.2020	0.000	1	129.2020	0.000	1	129.2020	0.000	1	129.2020	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6]C[5a])(CHH)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH)	C(CC[5a]H)(H)2	C(C[5a]C[5a,6]C[5a])(CHH)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH){1|Ga<5>,1|H<1>,2|C<3>}	C(CC[5a]H)(H)2	125.3605	2.282	2	125.3605	5.207	2	125.3605	5.207	2	127.2589	8.017	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:F-1:F-1:	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C(CC[5a]H)(F)2	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,5|C<3>}	C(CC[5a]H)(F)2	128.4690	0.000	1	128.4690	0.000	1	128.4690	0.000	1	127.2589	8.017	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(H)2	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]H)(H)2	126.1930	1.249	2	126.1930	1.559	2	126.1930	1.559	2	127.2589	8.017	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:Br-1:Br-1:	C(C[5a]C[5a]2)(CBr2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C(CC[5a]H)(Br)2	C(C[5a]C[5a]2)(CBr2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C(CC[5a]H)(Br)2	128.4482	1.069	5	128.4482	1.143	5	128.4482	1.143	5	127.2589	8.017	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(CHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(H)2	C(C[5a]C[5a]2)(CHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(H)2	130.3805	5.004	2	130.3805	25.042	2	130.3805	25.042	2	127.2589	8.017	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	C(CC[5a]H)(H)2	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	C(CC[5a]H)(H)2	122.4210	0.000	1	122.4210	0.000	1	123.5235	2.431	2	127.2589	8.017	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH)	C(CC[5a]H)(H)2	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH){1|P<4>,2|C<3>}	C(CC[5a]H)(H)2	124.6260	0.000	1	124.6260	0.000	1	123.5235	2.431	2	127.2589	8.017	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CN)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]H)(CN)(H)	127.8660	0.000	1	127.8660	0.000	1	127.8660	0.000	1	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	C(CC[5a]H)(CC)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	C(CC[5a]H)(CC)(H)	128.4480	0.000	1	128.4480	0.000	1	128.4480	0.000	1	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]N[5,5a]C[5a])(COO)(H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH)	C(CC[5a]H)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH){1|H<1>,2|O<1>,4|C<3>}	C(CC[5a]H)(OC)(O)	117.0720	0.000	1	117.0720	0.000	1	117.0720	0.000	1	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:S-2:H-1:	C(C[5a]N[5a,6]C[5a])(CHS)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C(CC[5a]H)(SC)(H)	C(C[5a]N[5a,6]C[5a])(CHS)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(CC[5a]H)(SC)(H)	125.9800	0.000	1	125.9800	0.000	1	125.9800	0.000	1	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	C(CC[5a]O)(OC)(O)	119.6200	0.000	1	119.6200	0.000	1	119.6200	0.000	1	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NC)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]O)(NC)(O)	120.0880	0.000	1	120.0880	0.000	1	120.0880	0.000	1	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]O)(OC)(O)	120.4995	0.036	2	120.4995	0.001	2	119.9547	0.891	3	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(OC)(O)	118.8650	0.000	1	118.8650	0.000	1	119.9547	0.891	3	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|S<2>,3|C<3>}	C(CC[5a]O)(OC)(O)	119.3400	0.000	1	119.3400	0.000	1	117.6770	2.078	3	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO){2|C<3>}	C(CC[5a]O)(OC)(O)	116.9060	0.000	1	116.9060	0.000	1	117.6770	2.078	3	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO){1|C<3>}	C(CC[5a]O)(OC)(O)	116.7850	0.000	1	116.7850	0.000	1	117.6770	2.078	3	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO){2|C<3>}	C(CC[5a]O)(OC)(O)	119.7010	0.378	3	119.7010	0.143	3	119.7010	0.143	3	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]N[5,5a]C[5a])(COO)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO)	C(CC[5a]O)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO){1|C<3>,2|C<4>,2|H<1>}	C(CC[5a]O)(OC)(O)	118.8720	0.000	1	118.8720	0.000	1	118.8720	0.000	1	120.6215	13.034	16	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C(CC[5a]H)(CN)2	131.7400	0.000	1	131.7400	0.000	1	129.0185	14.813	2	128.7580	7.610	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|Ni<4>,1|C<3>}	C(CC[5a]H)(CN)2	126.2970	0.000	1	126.2970	0.000	1	129.0185	14.813	2	128.7580	7.610	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(CN)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(CC[5a]H)(CN)2	128.2370	0.000	1	128.2370	0.000	1	128.2370	0.000	1	128.7580	7.610	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:F-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:F-1:	C(C[5a]C[5a]N[5a])(CCF)(F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF)	C(CC[5a]F)(CCF)(F)	C(C[5a]C[5a]N[5a])(CCF)(F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	C(CC[5a]F)(CCF)(F)	127.4690	0.000	1	127.4690	0.000	1	127.4690	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,5a]-3:C[5a]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH)	C(C[6]C[6]2)(CC[5a]H)(H)	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH){2|C<3>}	C(C[6]C[6]2)(CC[5a]H)(H)	125.9680	0.000	1	125.9680	0.000	1	125.9680	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:Br-1:	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(COO)(Br)	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]H)(COO)(Br)	131.0030	0.000	1	131.0030	0.000	1	131.0030	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(CCH)(H)	129.3900	0.000	1	129.3900	0.000	1	128.6883	6.352	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]H)(COO)(H)	127.3845	1.712	2	127.3845	2.931	2	128.6883	6.352	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(CCO)(H)	125.5780	0.000	1	125.5780	0.000	1	128.6883	6.352	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CHN)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(CHN)(H)	129.6960	0.000	1	129.6960	0.000	1	128.6883	6.352	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(COO)(H)	128.1860	0.000	1	128.1860	0.000	1	128.6883	6.352	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C(CC[5a]H)(CCC)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C(CC[5a]H)(CCC)(H)	133.1990	0.000	1	133.1990	0.000	1	128.6883	6.352	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(NOO)(H)	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]H)(NOO)(H)	127.3360	0.000	1	127.3360	0.000	1	127.3360	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	127.4670	0.000	1	127.4670	0.000	1	125.6790	6.394	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[5]N[5]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(CC[5a]H)(H)	123.8910	0.000	1	123.8910	0.000	1	125.6790	6.394	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	124.1795	0.639	2	124.1795	0.408	2	124.1795	0.408	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[6]C[6,6a]C[6])(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6])(CC[5a]H)(H)	127.6080	0.000	1	127.6080	0.000	1	127.0217	0.724	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[6]C[6]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[5a]H)(H)	126.5300	0.698	6	126.5300	0.487	6	127.0217	0.724	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[6]C[6]N[6])(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(C[6]C[6]N[6])(CC[5a]H)(H)	126.9780	0.020	2	126.9780	0.000	2	127.0217	0.724	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[6]C[6]O[6])(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(C[6]C[6]O[6])(CC[5a]H)(H)	128.2475	0.025	2	128.2475	0.001	2	127.0217	0.724	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.4400	0.000	1	125.4400	0.000	1	127.5443	2.501	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|C<3>,1|O<1>,2|N<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	127.8650	0.000	1	128.5048	0.639	4	127.5443	2.501	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	128.7180	0.828	3	128.5048	0.639	4	127.5443	2.501	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.3600	0.000	1	125.3600	0.000	1	127.5443	2.501	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	127.9910	0.000	1	127.9910	0.000	1	127.5443	2.501	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a,5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH)	C(CC[5a]H)2(H)	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(CC[5a]H)2(H)	127.7840	0.761	2	127.7840	0.579	2	127.7840	0.579	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH)	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH){3|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	128.7660	0.000	1	128.7660	0.000	1	128.7660	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C(CC[5a]H)(CCO)(H)	129.0180	0.000	1	129.0180	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH){1|B<4>,1|N<2>,4|C<3>}	C(CC[5a]H)(COO)(H)	131.6490	0.000	1	131.6490	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH){1|B<4>,1|C<3>}	C(CC[5a]H)(COO)(H)	126.4440	0.000	1	126.4440	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH){2|C<3>}	C(CC[5a]H)(CCH)(H)	129.5760	0.000	1	129.5760	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(CCH)(H)	127.6340	0.000	1	127.6340	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	124.8570	0.000	1	124.8570	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C(CC[5a]H)(CCO)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C(CC[5a]H)(CCO)(H)	126.8545	0.199	2	126.8545	0.039	2	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	126.2740	0.531	3	126.2740	0.282	3	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C(CC[5a]H)(COO)(H)	126.1640	0.607	2	126.1640	0.368	2	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){3|C<3>}	C(CC[5a]H)(CC[6a]O)(H)	126.5600	1.026	6	126.5600	1.053	6	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	C(CC[5a]H)(CHO)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	C(CC[5a]H)(CHO)(H)	125.4450	0.000	1	125.4450	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	C(CC[5a]H)(CC[6a]O)(H)	127.8315	0.224	2	127.8315	0.050	2	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>}	C(CC[5a]H)(CC[6a]O)(H)	128.2262	1.004	5	128.2262	1.009	5	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH){1|C<3>}	C(CC[5a]H)(CC[6a]O)(H)	127.9320	0.919	2	127.9320	0.845	2	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]H)2(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]H)2(CCH){1|C<3>}	C(CC[5a]H)(CC[6a]O)(H)	126.9140	0.000	1	126.9140	0.000	1	127.2805	2.196	30	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]2)(CHN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(NCH)(H)	C(C[5a]C[5a]2)(CHN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){3|C<3>}	C(CC[5a]H)(NCH)(H)	129.0680	0.000	1	129.0680	0.000	1	129.0680	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]2)(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C(C[5a]C[5a]2)(CC[5a]H)(H)	C(C[5a]C[5a]2)(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C(C[5a]C[5a]2)(CC[5a]H)(H)	125.7800	0.000	1	125.7800	0.000	1	125.7800	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	127.3290	0.000	1	127.3290	0.000	1	124.7062	3.282	4	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.0080	0.000	1	124.0080	0.000	1	124.7062	3.282	4	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH){1|Br<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.7440	0.792	2	123.7440	0.627	2	124.7062	3.282	4	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(CC[5a]H)(COO)(H)	125.8180	0.000	1	125.8180	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH){4|C<3>}	C(CC[5a]H)(CCH)(H)	126.9490	0.000	1	126.9490	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH)	C(CC[5a]H)(CHN)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH){4|C<3>}	C(CC[5a]H)(CHN)(H)	130.5070	3.580	3	130.5070	12.816	3	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH)	C(CC[5a]H)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH){1|N<3>,5|C<3>}	C(CC[5a]H)(CC[6a]H)(H)	127.6550	0.000	1	127.6550	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	C(CC[5a]H)(CCH)(H)	123.7990	0.000	1	123.7990	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(CC[5a]H)(COO)(H)	131.5860	0.000	1	131.5860	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C(CC[5a]H)(CC[6a]O)(H)	125.9330	0.000	1	125.9330	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C(CC[5a]H)(COO)(H)	127.9180	0.000	1	127.9180	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(CC[5a]H)2(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)2(H)	125.2912	0.214	4	125.2912	0.046	4	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(CC[5a]H)(CC[6a]O)(H)	126.7400	0.000	1	126.7400	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(CC[5a]H)(COO)(H)	124.9840	0.000	1	124.9840	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C(CC[5a]H)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	C(CC[5a]H)(CC[5a]O)(H)	126.3550	0.000	1	126.3550	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH){1|O<1>,2|C<3>}	C(CC[5a]H)(COO)(H)	132.8800	0.000	1	132.8800	0.000	1	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	C(CC[5a]H)(CCH)(H)	128.2567	0.602	6	128.2567	0.363	6	127.6185	6.551	24	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH)	C(CC[5a]H)(NOO)(H)	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH){1|Br<1>,1|H<1>}	C(CC[5a]H)(NOO)(H)	122.4180	0.000	1	122.4180	0.000	1	122.4180	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	131.3190	0.000	1	131.3190	0.000	1	131.6493	0.238	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	131.5770	0.000	1	131.6872	0.323	5	131.6493	0.238	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	131.2215	0.486	2	131.6872	0.323	5	131.6493	0.238	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){2|H<1>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	132.2080	0.263	2	131.6872	0.323	5	131.6493	0.238	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH){1|C<3>,1|O<2>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	131.7900	0.000	1	131.7900	0.000	1	131.6493	0.238	7	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	125.0960	0.000	1	125.0960	0.000	1	130.1288	4.770	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	128.9645	0.363	2	128.9645	0.132	2	130.1288	4.770	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	131.0490	1.350	8	131.0490	1.821	8	130.1288	4.770	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.1859	0.975	8	123.1859	0.951	8	123.9039	1.622	14	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.3830	0.000	1	124.3830	0.000	1	123.9039	1.622	14	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.0890	0.000	1	125.0890	0.000	1	123.9039	1.622	14	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.4710	0.000	1	124.4710	0.000	1	123.9039	1.622	14	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.6750	0.000	1	123.6750	0.000	1	123.9039	1.622	14	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	126.5790	0.000	1	126.5790	0.000	1	123.9039	1.622	14	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	124.9710	0.000	1	124.9710	0.000	1	123.9039	1.622	14	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CCH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C(CC[5a]H)(CHO)(H)	C(C[5a]N[5a,6]C[5a])(CCH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(CC[5a]H)(CHO)(H)	123.7770	1.155	2	123.7770	1.335	2	123.7770	1.335	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	C(CC[5a]H)(NCC)(H)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(CC[5a]H)(NCC)(H)	129.6820	0.000	1	129.6820	0.000	1	125.3335	37.819	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C(CC[5a]H)(NCC)(H)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(CC[5a]H)(NCC)(H)	120.9850	0.000	1	120.9850	0.000	1	125.3335	37.819	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	130.0260	0.000	1	130.0260	0.000	1	126.7490	21.477	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	123.4720	0.000	1	123.4720	0.000	1	126.7490	21.477	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	128.9310	0.857	2	128.9310	0.734	2	124.0231	3.895	19	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.3190	0.000	1	125.3190	0.000	1	124.0231	3.895	19	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.3470	0.963	12	123.3286	0.787	16	124.0231	3.895	19	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.2732	0.729	4	123.3286	0.787	16	124.0231	3.895	19	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]H)(CCH)(H)	126.4330	0.423	2	126.4330	0.179	2	128.9584	8.583	5	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C(CC[5a]H)(COO)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(COO)(H)	127.7100	0.000	1	127.7100	0.000	1	128.9584	8.583	5	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH)	C(CC[5a]H)(CC[6a]O)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH){1|H<1>,1|N<3>,3|C<3>}	C(CC[5a]H)(CC[6a]O)(H)	132.1080	0.000	2	132.1080	0.000	2	128.9584	8.583	5	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH)	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	128.2130	0.000	1	128.2130	0.000	1	128.2130	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.5750	0.000	1	123.5750	0.000	1	123.5750	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH){2|C<3>,2|F<1>}	C(CC[5a]H)(CCH)(H)	128.3270	0.000	1	128.3270	0.000	1	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)(CCH)(H)	125.0235	2.911	2	125.0235	8.475	2	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	C(CC[5a]C)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){2|C<3>}	C(CC[5a]C)(CC[5a]H)(H)	126.3045	1.944	2	126.3045	3.779	2	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|B<4>,1|C<4>}	C(CC[5a]H)(CCH)(H)	131.6855	0.179	2	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Br<1>,1|C<4>}	C(CC[5a]H)(CCH)(H)	131.6285	0.243	2	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<2>,1|C<4>}	C(CC[5a]H)(CCH)(H)	132.6000	0.843	6	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|N<3>}	C(CC[5a]H)(CCH)(H)	131.3355	0.551	2	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|O<2>}	C(CC[5a]H)(CCH)(H)	132.6157	1.046	8	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|S<2>}	C(CC[5a]H)(CCH)(H)	131.5320	0.598	2	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cd<4>,1|C<4>}	C(CC[5a]H)(CCH)(H)	131.5750	0.501	2	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cl<1>,1|C<4>}	C(CC[5a]H)(CCH)(H)	132.0355	0.006	2	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Se<2>,1|C<4>}	C(CC[5a]H)(CCH)(H)	131.5730	0.385	2	132.1163	0.730	28	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH)	C(CC[5a]H)(CCuC)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>}	C(CC[5a]H)(CCuC)(H)	128.3470	0.000	1	128.3470	0.000	1	131.1349	5.938	34	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	138.1090	0.000	1	138.1090	0.000	1	138.1090	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]C)(CCH){2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	132.5260	0.300	2	132.5260	0.090	2	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	132.4292	0.361	6	132.4292	0.130	6	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	134.7894	1.744	13	134.7894	3.043	13	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	133.9970	0.604	2	133.9970	0.365	2	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	132.0820	0.038	2	132.0820	0.001	2	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	131.7837	1.065	4	131.7837	1.135	4	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	136.7645	0.144	2	136.7645	0.021	2	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	134.3365	0.574	4	134.3365	0.330	4	133.7731	3.242	35	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.8940	0.116	2	125.8940	0.013	2	124.6580	1.340	9	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	125.7200	0.158	2	125.7200	0.025	2	124.6580	1.340	9	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.8370	0.563	4	123.8370	0.317	4	124.6580	1.340	9	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(H)	123.3460	0.000	1	123.3460	0.000	1	124.6580	1.340	9	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]O)(CC[6a]H)(H)	116.6260	0.000	1	116.6260	0.000	1	117.8635	3.063	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	119.1010	0.000	1	119.1010	0.000	1	117.8635	3.063	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NCC)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C(CC[5a]O)(NCC)(O)	117.2970	0.000	1	116.7655	0.565	2	118.3158	1.549	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NCC)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(NCC)(O)	116.2340	0.000	1	116.7655	0.565	2	118.3158	1.549	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]O)(NCH)(O)	119.1530	0.000	1	118.0815	2.296	2	118.3158	1.549	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(NCH)(O)	117.0100	0.000	1	118.0815	2.296	2	118.3158	1.549	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NC[6]H)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(NC[6]H)(O)	118.6980	0.779	2	118.6980	0.607	2	118.3158	1.549	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]O)(NC[6a]H)(O)	118.9170	1.318	4	118.9170	1.736	4	118.3158	1.549	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(NHH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(NHH)(O)	118.7160	0.000	1	118.7160	0.000	1	118.3158	1.549	11	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]O)(O)	118.3300	0.000	1	118.1950	0.036	2	118.1950	0.036	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a]O)(O)	118.0600	0.000	1	118.1950	0.036	2	118.1950	0.036	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C(CC[5a]O)(CCO)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C(CC[5a]O)(CCO)(H)	123.5160	0.000	1	123.5160	0.000	1	120.1298	4.430	23	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO){1|C<4>}	C(CC[5a]O)(CC[6a]H)(H)	118.1768	0.711	6	118.1768	0.506	6	120.1298	4.430	23	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C(CC[5a]O)(CCC)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C(CC[5a]O)(CCC)(H)	119.2470	0.000	1	119.2470	0.000	1	120.1298	4.430	23	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	118.9887	0.387	3	118.9887	0.150	3	120.1298	4.430	23	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C(CC[5a]O)(CCN)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C(CC[5a]O)(CCN)(H)	122.8228	1.527	5	122.8228	2.333	5	120.1298	4.430	23	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO)	C(CC[5a]O)(CC[6a]N)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO){1|C<3>}	C(CC[5a]O)(CC[6a]N)(H)	120.3700	0.000	1	120.3700	0.000	1	120.1298	4.430	23	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	C(CC[5a]O)(CC[6a]H)(H)	119.9518	1.397	6	119.9518	1.952	6	120.1298	4.430	23	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C(CC[5a]O)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|C<3>,1|H<1>}	C(CC[5a]O)(CCH)(H)	120.4880	0.000	1	120.4880	0.000	1	117.9717	2.008	6	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	C(CC[5a]O)(CC[6a]H)(H)	117.4684	0.781	5	117.4684	0.610	5	117.9717	2.008	6	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:O-1:	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	117.2640	0.000	1	117.2640	0.000	1	117.2640	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]O)(O)	121.0250	0.000	1	121.0250	0.000	1	121.0250	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	N[6]-3:C-3:Se-1:	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C(N[6]C[6]2)(CC[5a]O)(Se)	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	C(N[6]C[6]2)(CC[5a]O)(Se)	116.9100	0.000	1	116.9100	0.000	1	116.9100	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(CC[5a]O)(CC[6a]H)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,2|C<3>}	C(CC[5a]O)(CC[6a]H)(H)	118.1585	0.366	2	118.1585	0.134	2	118.2397	0.087	3	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(CC[5a]O)(CSS)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,2|C<3>}	C(CC[5a]O)(CSS)(H)	118.4020	0.000	1	118.4020	0.000	1	118.2397	0.087	3	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(O)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a]O)(O)	119.8000	0.000	1	119.8000	0.000	1	119.8000	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:Br-1:	C(C[5a]C[5a]N[5a])(CBrC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(CC[5a]O)(CC[6a]H)(Br)	C(C[5a]C[5a]N[5a])(CBrC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C(CC[5a]O)(CC[6a]H)(Br)	118.5800	0.000	1	118.5800	0.000	1	118.5800	0.000	1	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO)	C(CC[5a]O)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO){2|C<3>,2|N<2>}	C(CC[5a]O)(CC[6a]C)(H)	115.9130	0.000	1	115.9130	0.000	1	115.7245	0.071	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C(CC[5a]O)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C(CC[5a]O)(CCH)(H)	115.5360	0.000	1	115.5360	0.000	1	115.7245	0.071	2	126.7389	26.003	294	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH)	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,1|O<2>}	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	129.7640	0.000	1	129.7640	0.000	1	129.7640	0.000	1	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(COO)(CN)	131.1190	0.000	1	131.1190	0.000	1	131.1190	0.000	1	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(COO)(OS)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(COO)(OS)	129.6420	0.000	1	129.6420	0.000	1	127.5350	3.389	3	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(COO)(OH)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(COO)(OH)	126.4815	0.346	2	126.4815	0.120	2	127.5350	3.389	3	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CN)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CN)	129.3920	2.406	2	129.3920	5.787	2	129.3920	5.787	2	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(OC)	124.9240	0.301	2	124.9240	0.091	2	125.6234	1.119	5	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(OC)	125.4570	0.000	1	125.4570	0.000	1	125.6234	1.119	5	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(OC)	127.4440	0.000	1	127.4440	0.000	1	125.6234	1.119	5	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(OC)	125.3680	0.000	1	125.3680	0.000	1	125.6234	1.119	5	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CN)	C(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CN)	129.6060	0.000	1	129.6060	0.000	1	129.6060	0.000	1	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(CC[5a]H)(COO)(CN)	129.5200	0.000	1	129.5200	0.000	1	129.6535	0.036	2	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C(CC[5a]H)(COO)(CN)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	C(CC[5a]H)(COO)(CN)	129.7870	0.000	1	129.7870	0.000	1	129.6535	0.036	2	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:N-2:	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(CC[5a]H)(COO)(NC)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)(COO)(NC)	131.5375	0.603	2	131.5375	0.364	2	130.2143	5.434	3	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:N-2:	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(CC[6a]O)(NC)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(CC[5a]H)(CC[6a]O)(NC)	127.5680	0.000	1	127.5680	0.000	1	130.2143	5.434	3	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	134.7830	0.000	1	134.7830	0.000	1	134.7830	0.000	1	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(CN)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(CN)	128.9140	0.064	2	128.9140	0.004	2	128.9140	0.004	2	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH)	C(C[6a]C[6a]2)(CC[5a]H)(OC)	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH){4|C<3>}	C(C[6a]C[6a]2)(CC[5a]H)(OC)	123.5130	0.000	1	123.5130	0.000	1	123.5130	0.000	1	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(CC[6a]H)(CN)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]O)(CC[6a]H)(CN)	120.4890	0.000	1	120.4890	0.000	1	120.8050	0.200	2	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(CHN)(CN)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(CHN)(CN)	121.1210	0.000	1	121.1210	0.000	1	120.8050	0.200	2	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:S-2:	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[5a]O)(CHH)(SC)	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(CC[5a]O)(CHH)(SC)	118.9980	0.000	1	118.9980	0.000	1	118.9980	0.000	1	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:2:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5]-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(C[5]O[5]S[5])(CC[5a]O)(CN)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C(C[5]O[5]S[5])(CC[5a]O)(CN)	122.9490	0.000	1	122.9490	0.000	1	122.9490	0.000	1	127.2933	14.457	26	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]H)(COO)2	128.4030	0.000	1	128.4030	0.000	1	128.4030	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	C(CC[5a]H)(COO)2	129.8440	0.000	1	129.8440	0.000	1	129.6012	4.257	4	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]H)(COO)2	128.6770	0.000	1	128.1040	0.657	2	129.6012	4.257	4	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(COO)2	127.5310	0.000	1	128.1040	0.657	2	129.6012	4.257	4	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CCO)(COO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]H)(CCO)(COO)	132.3530	0.000	1	132.3530	0.000	1	129.6012	4.257	4	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(COO)(NCH)	128.5130	0.000	1	128.5130	0.000	1	128.5130	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	129.3190	0.000	1	129.3190	0.000	1	129.3190	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CC[5a]H)	126.4180	0.000	1	126.4180	0.000	1	126.4180	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C(C[6a]C[6a]2)2(CC[5a]H)	128.9020	0.000	1	128.9020	0.000	1	128.9020	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	130.5960	0.000	1	130.5960	0.000	1	130.5960	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)(COO)2	129.5360	0.000	1	129.5360	0.000	1	129.5360	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH){1|C<3>}	C(C[6a]C[6a]2)2(CC[5a]H)	124.4720	0.044	2	124.4720	0.002	2	125.0323	0.943	3	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	C(C[6a]C[6a]2)2(CC[5a]H)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	C(C[6a]C[6a]2)2(CC[5a]H)	126.1530	0.000	1	126.1530	0.000	1	125.0323	0.943	3	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C(CC[5a]H)(CCH)(CCO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(CC[5a]H)(CCH)(CCO)	130.0510	0.034	2	130.0510	0.001	2	129.6690	9.966	5	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(CC[5a]H)(COO)2	126.0870	0.000	1	126.0870	0.000	1	129.6690	9.966	5	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(CC[5a]H)(COO)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(CC[5a]H)(COO)2	134.4520	0.000	1	134.4520	0.000	1	129.6690	9.966	5	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(CCO)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(CC[5a]H)(CCO)(COO)	127.7040	0.000	1	127.7040	0.000	1	129.6690	9.966	5	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	126.5200	0.000	1	126.5200	0.000	1	126.5200	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:N[5]-3:C-3:	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	127.2060	0.000	1	127.2060	0.000	1	127.2060	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[6a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){2|H<1>,4|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	125.2780	0.000	1	125.2780	0.000	1	125.2780	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH)	C(CC[5a]H)(CC[6a]O)(CC[5]H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(CC[5a]H)(CC[6a]O)(CC[5]H)	131.0710	0.000	1	131.0710	0.000	1	131.0710	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]2)(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(CCH)	C(C[5a]C[5a]2)(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C(C[6a]C[6a]2)(CC[5a]O)(CCH)	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C-3:C-3:	C(C[5a]C[5a]2)(CN[5a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	C(C[5a]C[5a]2)(CN[5a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	120.3720	0.000	1	120.3720	0.000	1	120.3720	0.000	1	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	C(CC[5a]O)(CC[6a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	C(CC[5a]O)(CC[6a]C)(CC[6a]O)	122.7370	0.072	2	122.7370	0.005	2	122.7370	0.005	2	127.3410	12.567	27	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	B-3:C-3:Si-4:	C(C[5a]C[5a]2)(CSiB)(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH)	C(BC[6a]C)(CC[5a]H)(SiC3)	C(C[5a]C[5a]2)(CSiB)(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH){1|H<1>}	C(BC[6a]C)(CC[5a]H)(SiC3)	128.8425	0.414	2	128.8425	0.171	2	128.8425	0.171	2	127.6908	3.262	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|Cl<1>,1|H<1>}	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	128.0070	0.000	1	128.0070	0.000	1	128.0070	0.000	1	127.6908	3.262	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH)	C(CC[5a]H)(CC[6]O)(CCHH)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH){2|C<3>,2|N<2>}	C(CC[5a]H)(CC[6]O)(CCHH)	125.0710	0.000	1	125.0710	0.000	1	125.0710	0.000	1	127.6908	3.262	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:Cl-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CClC)	C(CC[5a]Cl)(CH3)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CClC){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]Cl)(CH3)(H)	126.7610	0.000	1	126.7610	0.000	1	126.7610	0.000	1	125.1171	2.892	8	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH)	C(CC[5a]H)(CHHN)(H)	C(C[5a]C[5a,6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]H)(CHHN)(H)	125.1750	0.000	1	125.1750	0.000	1	125.1750	0.000	1	125.1171	2.892	8	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CHHN)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(CHHN)(H)	122.6010	0.000	1	122.6010	0.000	1	122.6010	0.000	1	125.1171	2.892	8	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C(CC[5a]H)(CCHO)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C(CC[5a]H)(CCHO)(H)	125.6040	0.000	1	125.6040	0.000	1	125.9203	0.580	3	125.1171	2.892	8	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH)	C(CC[5a]H)(CCHH)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C(CC[5a]H)(CCHH)(H)	126.0785	1.005	2	126.0785	1.010	2	125.9203	0.580	3	125.1171	2.892	8	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH)	C(CC[5a]H)(CCHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH){1|H<1>}	C(CC[5a]H)(CCHH)(H)	122.4700	0.000	1	122.4700	0.000	1	122.4700	0.000	1	125.1171	2.892	8	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CH3)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C(CC[5a]H)(CH3)(H)	126.1690	0.000	1	126.1690	0.000	1	126.1690	0.000	1	125.1171	2.892	8	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:2:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:S-2:	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CH3)(SC)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){2|C<3>}	C(CC[5a]H)(CH3)(SC)	126.6845	0.559	2	126.6845	0.313	2	126.6845	0.313	2	124.6907	12.083	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:2:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:N-2:	C(C[5a]C[5a]2)(CCN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C(CC[5a]O)(CH3)(NO)	C(C[5a]C[5a]2)(CCN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C(CC[5a]O)(CH3)(NO)	120.7030	0.000	1	120.7030	0.000	1	120.7030	0.000	1	124.6907	12.083	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:N-3:	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C(CC[5a]H)(CH3)(NOO)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	C(CC[5a]H)(CH3)(NOO)	128.3680	0.000	1	128.3680	0.000	1	128.6955	0.215	2	128.5615	0.376	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:N-3:	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CC[5a]H)(CH3)(NOO)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C(CC[5a]H)(CH3)(NOO)	129.0230	0.000	1	129.0230	0.000	1	128.6955	0.215	2	128.5615	0.376	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	C(CC[5a]H)(CHHN)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(CC[5a]H)(CHHN)(COO)	129.0760	0.000	1	129.0760	0.000	1	129.0760	0.000	1	128.5615	0.376	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH)	C(CC[5a]H)(CCHH)(CCO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH){2|C<3>,2|N<2>}	C(CC[5a]H)(CCHH)(CCO)	127.7790	0.000	1	127.7790	0.000	1	127.7790	0.000	1	128.5615	0.376	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	C(CC[5a]H)(CCCH)(CHHN)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C(CC[5a]H)(CCCH)(CHHN)	126.4040	0.000	1	126.4040	0.000	1	128.1755	6.276	2	128.0190	3.212	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH)	C(CC[5a]H)(CH3)2	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C(CC[5a]H)(CH3)2	129.9470	0.000	1	129.9470	0.000	1	128.1755	6.276	2	128.0190	3.212	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	3:4:4:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CC[5a]H)(CH3)2	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C(CC[5a]H)(CH3)2	127.7060	0.000	1	127.7060	0.000	1	127.7060	0.000	1	128.0190	3.212	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C(CN[6a]HH)(CC[5a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(CN[6a]HH)(CC[5a]H)(H)	122.4285	0.190	2	122.4285	0.036	2	122.4285	0.036	2	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C(C[6]C[6,6]C[6]H)(CC[5a]H)(H)	C(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5a]H)(H)	126.6710	0.000	1	126.6710	0.000	1	126.6710	0.000	1	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C(C[5]C[5]N[5]C)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(C[5]C[5]N[5]C)(CC[5a]H)(H)	129.7640	0.000	1	129.7640	0.000	1	129.7640	0.000	1	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(C[6]C[6]2C)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[6]C[6]2C)(CC[5a]H)(H)	124.6730	0.000	1	124.6730	0.000	1	126.7383	3.199	3	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(C[6]C[6]2H)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[6]C[6]2H)(CC[5a]H)(H)	127.7710	0.000	2	127.7710	0.000	2	126.7383	3.199	3	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5]-4:C-3:H-1:	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C(C[5]C[5]2Fe)(CC[5a]H)(H)	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	C(C[5]C[5]2Fe)(CC[5a]H)(H)	125.3394	1.716	5	125.3394	2.946	5	125.3394	2.946	5	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	C(C[5]C[5,6]O[5]C)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	C(C[5]C[5,6]O[5]C)(CC[5a]H)(H)	129.8690	0.000	1	129.8690	0.000	1	130.0335	0.054	2	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5]-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	C(C[5]C[5,6]O[5]O)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	C(C[5]C[5,6]O[5]O)(CC[5a]H)(H)	130.1980	0.000	1	130.1980	0.000	1	130.0335	0.054	2	126.3051	7.189	14	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5]-4:C-3:N-3:	C(C[5a]C[5a]2)(CC[5]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C(C[5]C[5]2O)(CC[5a]H)(NOO)	C(C[5a]C[5a]2)(CC[5]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C(C[5]C[5]2O)(CC[5a]H)(NOO)	137.1650	0.000	1	137.1650	0.000	1	137.1650	0.000	1	134.7075	12.079	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	4:3:3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH)	C(C[6]C[6]2H)(CC[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(CC[5a]H)(CCO)	132.2500	0.000	1	132.2500	0.000	1	132.2500	0.000	1	134.7075	12.079	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:1:	3:3:3:	6:3:3:	C-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5x3,5x5,20x6]-6:C-3:C-3:	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[5a]H)(COO)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CC[5a]H)(COO)	128.3310	0.000	1	128.3310	0.000	1	128.3310	0.000	1	128.3310	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[5a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C(C[5a]N[5a]O[5a])(CC[5a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC){2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	121.9590	0.000	1	121.9590	0.000	1	121.9590	0.000	1	121.9643	6.326	11	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]N[5a]O[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCC){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	122.8310	0.991	2	122.8310	0.983	2	122.8310	0.983	2	121.9643	6.326	11	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]N[5a]S[5a])(CHN)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(NCC)(H)	C(C[5a]N[5a]S[5a])(CHN)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(NCC)(H)	117.5490	0.000	1	117.5490	0.000	1	117.5490	0.000	1	121.9643	6.326	11	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC)	C(C[6a]C[6a,6a]2)(CC[5a]C)(H)	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC){2|C<3>}	C(C[6a]C[6a,6a]2)(CC[5a]C)(H)	127.8530	0.000	1	127.8530	0.000	1	122.3481	6.707	7	121.9643	6.326	11	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	121.6502	0.928	5	121.6502	0.861	5	122.3481	6.707	7	121.9643	6.326	11	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	N[5a]-2:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]N[5a]S[5a])(CC[6a]H)(CN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	120.3330	0.000	1	120.3330	0.000	1	122.3481	6.707	7	121.9643	6.326	11	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(CN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(CN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(OC)(O)	122.3370	0.000	1	122.3370	0.000	1	122.3370	0.000	1	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(NH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(NH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN){1|N<3>}	C(CC[5a]N)(OC)(O)	119.1900	0.000	1	119.1900	0.000	1	118.4705	0.611	4	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	C(CC[5a]N)(OC)(O)	118.2307	0.756	3	118.2307	0.571	3	118.4705	0.611	4	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:S-2:O-1:	C(C[5a]C[5a]N[5a])(COS)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	C(CC[5a]N)(SC[5a])(O)	C(C[5a]C[5a]N[5a])(COS)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	C(CC[5a]N)(SC[5a])(O)	118.6830	0.000	1	118.6830	0.000	1	118.6830	0.000	1	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	C(CC[5a]N)(OC)(O)	121.9190	0.000	1	121.9190	0.000	1	121.9190	0.000	1	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(NS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(NS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C(CC[5a]N)(OC)(O)	114.7060	0.330	2	114.7060	0.109	2	114.7060	0.109	2	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN){2|C<3>}	C(CC[5a]N)(OC)(O)	120.2040	0.000	1	120.2040	0.000	1	119.5530	0.762	3	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN){2|H<1>}	C(CC[5a]N)(OC)(O)	119.8940	0.000	1	119.8940	0.000	1	119.5530	0.762	3	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){2|H<1>}	C(CC[5a]N)(OC)(O)	118.5610	0.000	1	118.5610	0.000	1	119.5530	0.762	3	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:S-2:	C[5a,6]-3:S[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS)	C(CC[5a]S)(CC)(H)	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS){1|C<3>,1|C<4>,1|O<2>}	C(CC[5a]S)(CC)(H)	122.5030	0.000	1	122.5030	0.000	1	122.5030	0.000	1	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	C(CC[5a]S)(CC)(H)	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){1|C<3>,1|H<1>}	C(CC[5a]S)(CC)(H)	122.3000	0.000	1	122.3000	0.000	1	122.5662	0.304	5	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:H-1:	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS)	C(CC[5a]S)(CC)(H)	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS){1|C<3>,1|O<2>}	C(CC[5a]S)(CC)(H)	122.6328	0.614	4	122.6328	0.376	4	122.5662	0.304	5	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C-3:S-2:H-1:	C(C[5a]C[5a]S[5a])(CHS)(SNi)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	C(CC[5a]S)(SNi)(H)	C(C[5a]C[5a]S[5a])(CHS)(SNi)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	C(CC[5a]S)(SNi)(H)	123.4725	0.327	2	123.4725	0.107	2	123.2593	0.190	3	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:1:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C-3:S-2:H-1:	C(C[5a]C[5a]S[5a])(CHS)(SPt)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	C(CC[5a]S)(SPt)(H)	C(C[5a]C[5a]S[5a])(CHS)(SPt)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	C(CC[5a]S)(SPt)(H)	122.8330	0.000	1	122.8330	0.000	1	123.2593	0.190	3	120.4764	7.412	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a,6]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|Br<1>,1|C<4>,1|O<2>}	C(CC[5a]C)(CN)2	127.7840	0.000	1	127.6975	0.015	2	127.6975	0.015	2	128.5258	5.583	19	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a,6]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	C(CC[5a]C)(CN)2	127.6110	0.000	1	127.6975	0.015	2	127.6975	0.015	2	128.5258	5.583	19	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	C(CC[5a]C)(CN)2	129.8470	0.028	2	129.8470	0.001	2	129.1990	0.585	16	128.5258	5.583	19	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	C(CC[5a]C)(CN)2	127.0390	0.000	1	127.8200	1.220	2	129.1990	0.585	16	128.5258	5.583	19	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(CN)2	128.6010	0.000	1	127.8200	1.220	2	129.1990	0.585	16	128.5258	5.583	19	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(CN)2	129.3208	0.499	12	129.3208	0.249	12	129.1990	0.585	16	128.5258	5.583	19	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:2:2:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:O-2:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN)	C(CC[5a]N)(OZn)(OC)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN){2|H<1>}	C(CC[5a]N)(OZn)(OC)	119.4110	0.000	1	119.4110	0.000	1	119.4110	0.000	1	128.5258	5.583	19	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	124.4290	0.000	1	124.4290	0.000	1	124.4290	0.000	1	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	131.3420	0.000	1	131.3420	0.000	1	131.3420	0.000	1	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	123.6110	0.501	2	123.6110	0.251	2	123.6110	0.251	2	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	125.8210	0.000	1	125.8210	0.000	1	125.8210	0.000	1	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|Br<1>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	123.8440	0.000	1	123.7287	0.099	3	123.7287	0.099	3	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	123.6710	0.421	2	123.7287	0.099	3	123.7287	0.099	3	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	C(CC[5a]N)(NC[4]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	C(CC[5a]N)(NC[4]H)(O)	118.3670	0.000	1	118.3670	0.000	1	118.3670	0.000	1	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]N[5a]2)(CCH)(NC)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	C(CC[5a]N)(CCH)(H)	C(C[5a]N[5a]2)(CCH)(NC)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){1|C<2>,1|C<3>}	C(CC[5a]N)(CCH)(H)	130.3960	0.000	1	130.3960	0.000	1	130.3960	0.000	1	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(OCu)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)(CSS)(H)	C(C[5a]C[5a]O[5a])(CCH)(OCu)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CSS)(H)	115.7460	0.000	1	115.7460	0.000	1	118.7530	18.084	2	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(CC[5a]O)2(H)	C(C[5a]C[5a]O[5a])(CCH)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)2(H)	121.7600	0.000	1	121.7600	0.000	1	118.7530	18.084	2	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[5]H)(ONi)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C(C[5]N[5]O[5])(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(ONi)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C(C[5]N[5]O[5])(CC[5a]O)(H)	120.0720	0.723	2	120.0720	0.522	2	120.0720	0.522	2	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(OH)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(OH)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]O)(H)	120.4790	0.000	1	120.4790	0.000	1	120.4790	0.000	1	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(OCu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCO)(H)	C(C[5a]C[5a]S[5a])(CCH)(OCu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCO)(H)	119.7550	0.000	1	119.7550	0.000	1	120.1850	7.418	7	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(OIr)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCO)(H)	C(C[5a]C[5a]S[5a])(CCH)(OIr)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCO)(H)	117.8880	0.000	1	117.8880	0.000	1	120.1850	7.418	7	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(ONi)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCO)(H)	C(C[5a]C[5a]S[5a])(CCH)(ONi)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCO)(H)	119.9400	0.000	1	119.9400	0.000	1	120.1850	7.418	7	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(OOs)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(COsC)(H)	C(C[5a]C[5a]S[5a])(CCH)(OOs)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	C(CC[5a]O)(COsC)(H)	126.0990	0.000	1	126.0990	0.000	1	120.1850	7.418	7	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(OPd)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCO)(H)	C(C[5a]C[5a]S[5a])(CCH)(OPd)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCO)(H)	119.3795	0.969	2	119.3795	0.940	2	120.1850	7.418	7	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:1:	C[5a]-3:C-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(ORu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C(CC[5a]O)(CCO)(H)	C(C[5a]C[5a]S[5a])(CCH)(ORu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C(CC[5a]O)(CCO)(H)	118.8540	0.000	1	118.8540	0.000	1	120.1850	7.418	7	122.1903	15.347	22	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:2:	C[5a]-3:C-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:N-2:	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	115.7585	0.826	6	115.7585	0.683	6	115.7585	0.683	6	116.9059	9.784	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:2:	C[5a]-3:C-3:S-2:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	C(C[6a]C[6a]2)(CC[5a]S)(CN)	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]S)(CN)	123.7900	0.000	1	123.7900	0.000	1	123.7900	0.000	1	116.9059	9.784	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:3:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CC[6a]O)(COO)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C(CC[5a]C)(CC[6a]O)(COO)	128.4700	0.000	1	128.4700	0.000	1	128.4700	0.000	1	129.1145	0.831	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:3:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]2)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	C(C[6a]C[6a]2)2(CC[5a]O)	C(C[5a]C[5a]N[5a])(CC[6a]2)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	C(C[6a]C[6a]2)2(CC[5a]O)	129.7590	0.000	1	129.7590	0.000	1	129.7590	0.000	1	129.1145	0.831	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:3:4:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)	127.9880	0.000	1	127.9880	0.000	1	127.9880	0.000	1	127.9880	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:2:3:	3:4:1:	C[5a]-3:C-3:C-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:O-1:	C(C[5a]C[5a]S[5a])(CCO)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CCHH)(O)	C(C[5a]C[5a]S[5a])(CCO)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(CCHH)(O)	121.6540	0.000	1	121.6540	0.000	1	121.6540	0.000	1	121.6540	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]2)(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a,6a]2)(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC){1|H<1>,5|C<3>}	C(CC[5a]C)(OC)(O)	125.3300	0.000	1	125.3300	0.000	1	125.3300	0.000	1	121.3370	6.000	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-2:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C(CC[5a]C)(OC)(O)	121.6145	0.078	2	121.6145	0.006	2	121.6145	0.006	2	121.3370	6.000	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:1:	C[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN)	C(CC[5a]N)(OC)(O)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN){1|H<1>,3|C<3>,3|C<4>}	C(CC[5a]N)(OC)(O)	118.9360	2.874	2	118.9360	8.258	2	118.9360	8.258	2	121.3370	6.000	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:1:	C[5a]-3:C-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-2:Cl-1:	C(C[5a]C[5a]2)(CClN)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS)	C(CC[5a]S)(NC[5])(Cl)	C(C[5a]C[5a]2)(CClN)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS){1|C<4>}	C(CC[5a]S)(NC[5])(Cl)	121.4640	0.279	2	121.4640	0.078	2	121.4640	0.078	2	121.3370	6.000	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<3>,2|H<1>}	C(CC[5a]C)(CN)2	129.4390	0.000	1	129.4390	0.000	1	129.4390	0.000	1	129.2095	0.105	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:2:2:	C[5a]-3:C-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<2>,2|H<1>}	C(CC[5a]C)(CN)2	128.9800	0.000	1	128.9800	0.000	1	128.9800	0.000	1	129.2095	0.105	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]2)(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	124.1765	0.264	2	124.1765	0.070	2	124.1765	0.070	2	122.8820	14.115	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	123.5490	2.059	2	123.5490	4.240	2	123.5490	4.240	2	122.8820	14.115	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	C(C[6a]C[6a]2)(CC[5a]N)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]N)(O)	119.1610	0.000	1	119.1610	0.000	1	119.1610	0.000	1	122.8820	14.115	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C-3:N-2:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN)	C(C[6a]C[6a]2)(CC[5a]N)(O)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a]N)(O)	117.2010	0.000	1	117.2010	0.000	1	117.2010	0.000	1	122.8820	14.115	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:1:	C[5a]-3:C-3:S-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS)	C(CC[5a]S)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]S)(CCO)(H)	128.3610	0.000	1	128.3610	0.000	1	128.3610	0.000	1	122.8820	14.115	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:C-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]C[5a]2)(CC[5a]C)(CN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC)	C(C[5a]C[5a]2)(CC[5a]C)(CN)	C(C[5a]C[5a]2)(CC[5a]C)(CN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC){1|C<4>}	C(C[5a]C[5a]2)(CC[5a]C)(CN)	125.0985	0.282	2	125.0985	0.080	2	125.0985	0.080	2	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:C-2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-2:	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	124.4760	0.226	2	124.4760	0.051	2	124.4760	0.051	2	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(CN)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO){1|C<4>}	C(C[6a]C[6a]2)(CC[5a]O)(CN)	125.1720	1.066	2	125.1720	1.137	2	125.0817	0.593	3	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO)	C(C[6a]C[6a]2)(CC[5a]O)(CN)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO){1|C<4>}	C(C[6a]C[6a]2)(CC[5a]O)(CN)	124.9010	0.000	1	124.9010	0.000	1	125.0817	0.593	3	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:S-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS)	C(C[6a]C[6a]2)(CC[5a]S)(CN)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]S)(CN)	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:S-2:	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS){1|C<3>}	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	126.7525	0.619	2	126.7525	0.383	2	125.9658	0.884	5	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:S-2:	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS){1|H<1>}	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	125.0955	0.610	2	125.0955	0.372	2	125.9658	0.884	5	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:3:2:	C[5a]-3:C-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:S-2:	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS)	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS){1|C<3>}	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	126.1330	0.000	1	126.1330	0.000	1	125.9658	0.884	5	125.2008	1.015	13	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	3:4:1:	C[5a]-3:C-3:C-2:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CCO)(CN)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC)	C(CC[5a]C)(CC3)(O)	C(C[5a]C[5a]N[5a])(CCO)(CN)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC){2|C<3>}	C(CC[5a]C)(CC3)(O)	120.8410	0.000	1	120.8410	0.000	1	120.8410	0.000	1	120.8410	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	4:3:2:	C[5a]-3:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[6a]HH)(CC[5a]O)(CN)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]HH)(CC[5a]O)(CN)	127.3450	0.000	1	127.1335	0.089	2	127.1335	0.089	2	127.1335	0.089	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:2:	3:3:3:	4:3:2:	C[5a]-3:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C(CC[6a]HH)(CC[5a]O)(CN)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	C(CC[6a]HH)(CC[5a]O)(CN)	126.9220	0.000	1	127.1335	0.089	2	127.1335	0.089	2	127.1335	0.089	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	2:2:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	N[5a]-2:O[5a]-2:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	119.1580	0.000	1	119.1580	0.000	1	119.1580	0.000	1	118.2255	1.739	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	2:2:3:	3:3:1:	C[5a]-3:N[5]-3:C-3:	N[5a]-2:O[5a]-2:C-3:	C[5a]-3:C-3:Cl-1:	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[5]C)	C(C[5a]N[5a]O[5a])(CC[5a]N[5])(Cl)	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[5]C){2|C<3>}	C(C[5a]N[5a]O[5a])(CC[5a]N[5])(Cl)	117.2930	0.000	1	117.2930	0.000	1	117.2930	0.000	1	118.2255	1.739	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	2:2:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	N[5a]-2:O[5a]-2:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]N[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[6a]C)	C(C[5a]N[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]N[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[6a]C){2|C<3>}	C(C[5a]N[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	120.9620	0.000	1	120.9620	0.000	1	120.9620	0.000	1	122.8546	7.603	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	2:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-2:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]N[5a]O[5a])2(CC[5a]2)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5a]C)	C(C[5a]N[5a]O[5a])2(CC[5a]2)	C(C[5a]N[5a]O[5a])2(CC[5a]2)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5a]C){2|C<3>}	C(C[5a]N[5a]O[5a])2(CC[5a]2)	123.0920	2.376	2	123.0920	5.645	2	123.0920	5.645	2	122.8546	7.603	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	2:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]N[5a]S[5a])2(CC[5a]2)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C)	C(C[5a]N[5a]S[5a])2(CC[5a]2)	C(C[5a]N[5a]S[5a])2(CC[5a]2)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C){2|C<3>}	C(C[5a]N[5a]S[5a])2(CC[5a]2)	123.5635	4.480	2	123.5635	20.066	2	123.5635	20.066	2	122.8546	7.603	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C){3|C<3>}	C(CC[5a]C[6a])(H)2	120.0655	1.952	2	120.0655	3.812	2	120.0655	3.812	2	121.5457	8.478	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN)	C(CC[5a]N)(H)2	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN){1|C<3>,1|O<1>}	C(CC[5a]N)(H)2	124.5060	0.000	1	124.5060	0.000	1	124.5060	0.000	1	121.5457	8.478	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC){1|N<3>,3|C<3>}	C(CC[5a]C)(OC)(O)	115.8800	0.000	1	115.8800	0.000	1	115.8800	0.000	1	118.7160	9.489	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]O[5a])(CCO)(COO)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]O[5a])(CCO)(COO)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCC){1|C<4>,2|C<3>}	C(CC[5a]C)(OC)(O)	120.1020	0.000	1	120.1020	0.000	1	120.1020	0.000	1	118.7160	9.489	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(OC)(O)	116.5630	0.000	1	116.5630	0.000	1	117.1710	0.739	2	118.7160	9.489	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC){1|N<3>,2|C<3>}	C(CC[5a]C)(OC)(O)	117.7790	0.000	1	117.7790	0.000	1	117.1710	0.739	2	118.7160	9.489	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C-3:C-3:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]N[5a]2)(CHN)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]N[5a]2)(CHN)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(OC)(O)	124.2770	0.000	1	124.2770	0.000	1	124.2770	0.000	1	118.7160	9.489	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]C)	C(CC[5a]C[6a])(OC)(O)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]C){1|H<1>,3|C<3>}	C(CC[5a]C[6a])(OC)(O)	117.6950	0.000	1	117.6950	0.000	1	117.6950	0.000	1	118.7160	9.489	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC)	C(CC[5a]C)(COO)(H)	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC){1|N<3>,3|C<3>}	C(CC[5a]C)(COO)(H)	125.2660	0.000	1	125.2660	0.000	1	125.2660	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(CCO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(CC[5a]C)(CCC)(H)	C(C[5a]C[5a]O[5a])(CCH)(CCO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(CCC)(H)	117.8150	0.000	1	117.8150	0.000	1	117.8150	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:O-1:	C(C[5a]C[5a]O[5a])(CCH)(CCO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(CC[5a]C)(CCC)(O)	C(C[5a]C[5a]O[5a])(CCH)(CCO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(CCC)(O)	115.3840	0.000	1	115.3840	0.000	1	115.3840	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]O[5a])(CCO)(CNO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(CC[5a]C)(NC[6a]H)(O)	C(C[5a]C[5a]O[5a])(CCO)(CNO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C(CC[5a]C)(NC[6a]H)(O)	119.6410	0.000	1	119.6410	0.000	1	115.9095	27.848	2	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCC)	C(CC[5a]C)(NCC)(O)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCC){1|C<3>,1|O<2>}	C(CC[5a]C)(NCC)(O)	112.1780	0.000	1	112.1780	0.000	1	115.9095	27.848	2	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC)	C(CC[5a]C)(COO)(H)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC){1|N<3>,2|C<3>}	C(CC[5a]C)(COO)(H)	126.7160	0.000	1	126.7160	0.000	1	122.5955	33.957	2	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CC[5]H)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(CC[5]H)(H)	118.4750	0.000	1	118.4750	0.000	1	122.5955	33.957	2	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	124.9640	0.000	1	124.9640	0.000	1	124.9640	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-3:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]N[5a]2)(CHN)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC)	C(CC[5a]C)(NCH)(H)	C(C[5a]N[5a]2)(CHN)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(NCH)(H)	120.8050	0.000	1	120.8050	0.000	1	120.8050	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C){1|H<1>,1|P<4>,2|C<3>}	C(CC[5a]C[6a])(CC[6a]O)(H)	120.7590	0.000	1	120.7590	0.000	1	120.7590	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC[6a]C){1|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	120.6970	0.000	1	120.6970	0.000	1	120.6970	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(CN[6]O)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C){1|Cl<1>}	C(CC[5a]C[6a])(CN[6]O)(H)	119.7810	0.000	1	119.7810	0.000	1	119.7810	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C[6]-3:H-1:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	C(CC[5a]C[6a])(C[6]C[6]2)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){2|H<1>}	C(CC[5a]C[6a])(C[6]C[6]2)(H)	120.4320	0.000	1	120.4320	0.000	1	120.4320	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C){1|H<1>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	121.7700	0.000	1	121.7700	0.000	1	121.7700	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CC[5a]H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CC[5a]H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	121.2090	0.000	1	121.2090	0.000	1	121.2090	0.000	1	120.3928	13.673	15	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCC)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCC){1|C<3>,1|O<2>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[5a]C)	125.5760	0.000	1	125.5760	0.000	1	125.5760	0.000	1	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|O<2>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	119.7420	0.000	1	119.7420	0.000	1	121.7520	3.359	5	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CC[6a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CC[6a]C){1|O<2>,3|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	120.9715	0.192	2	120.9715	0.037	2	121.7520	3.359	5	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|C<4>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	123.5375	1.329	2	123.5375	1.765	2	121.7520	3.359	5	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	123.4225	1.268	2	123.4225	1.607	2	123.4225	1.607	2	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:N-3:	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	C(CC[5a]N)(NHH)2	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|H<1>}	C(CC[5a]N)(NHH)2	121.2460	0.000	1	121.2460	0.000	1	121.2432	0.777	4	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C-3:N-3:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:N-3:	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	C(CC[5a]N)(NHH)2	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	C(CC[5a]N)(NHH)2	121.2423	1.080	3	121.2423	1.166	3	121.2432	0.777	4	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]O[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]C)	C(C[5a]C[5a]O[5a])2(CC[5a]2)	C(C[5a]C[5a]O[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]C){2|H<1>}	C(C[5a]C[5a]O[5a])2(CC[5a]2)	122.6287	1.151	8	122.6287	1.325	8	122.6287	1.325	8	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])2(CC[5a]2)	122.5528	3.352	6	122.7715	6.286	14	122.7715	6.286	14	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|Si<4>,1|H<1>}	C(C[5a]C[5a]S[5a])2(CC[5a]2)	122.9355	1.892	8	122.7715	6.286	14	122.7715	6.286	14	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[5a]C)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[5a]C)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|O<2>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	125.2660	0.000	1	125.2660	0.000	1	125.2660	0.000	1	122.6072	4.031	35	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(CC3)(H)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(CC3)(H)	126.3410	0.000	1	126.3410	0.000	1	126.3410	0.000	1	120.0936	16.138	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C)	C(CC[5a]2)(CHHN)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C){1|H<1>,1|S<4>}	C(CC[5a]2)(CHHN)(H)	120.9630	0.000	1	120.9630	0.000	1	120.4885	0.450	2	120.0936	16.138	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C)	C(CC[5a]2)(CHHN)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C){1|H<1>,1|S<4>}	C(CC[5a]2)(CHHN)(H)	120.0140	0.000	1	120.0140	0.000	1	120.4885	0.450	2	120.0936	16.138	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C)	C(CC[5a]C[6a])(CC3)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(CC3)(H)	116.5750	0.016	2	116.5750	0.000	2	116.5750	0.000	2	120.0936	16.138	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:4:2:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:O-2:	C(C[5a]C[5a]O[5a])(CCO)(CNO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(CC[5a]C)(CH3)(OH)	C(C[5a]C[5a]O[5a])(CCO)(CNO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C(CC[5a]C)(CH3)(OH)	121.0360	0.000	1	121.0360	0.000	1	120.9960	0.003	2	120.9960	0.003	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:2:3:	3:4:2:	C[5a]-3:C-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:O-2:	C(C[5a]C[5a]O[5a])(CCO)(COO)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCC)	C(CC[5a]C)(CH3)(OH)	C(C[5a]C[5a]O[5a])(CCO)(COO)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCC){1|C<4>,2|C<3>}	C(CC[5a]C)(CH3)(OH)	120.9560	0.000	1	120.9560	0.000	1	120.9960	0.003	2	120.9960	0.003	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C(CC[5a]C)(H)2	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C(CC[5a]C)(H)2	124.5800	0.000	1	124.3445	0.111	2	124.3445	0.111	2	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C(CC[5a]C)(H)2	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|S<4>,5|C<3>}	C(CC[5a]C)(H)2	124.1090	0.000	1	124.3445	0.111	2	124.3445	0.111	2	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])2(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	C(CC[5a]2)(H)2	C(C[5a]C[5a]N[5a])2(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	C(CC[5a]2)(H)2	120.9907	0.656	4	120.9907	0.430	4	120.9907	0.430	4	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C){1|C<4>,3|C<3>}	C(CC[5a]C[6a])(H)2	122.1130	0.000	1	122.1130	0.000	1	122.1130	0.000	1	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]C[6a])(H)2	121.0590	0.000	2	121.0590	0.000	2	121.4573	0.476	3	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C(CC[5a]C[6a])(H)2	122.2540	0.000	1	122.2540	0.000	1	121.4573	0.476	3	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(CC[6a]C){6|C<3>}	C(CC[5a]C[6a])(H)2	120.3860	0.000	1	120.3860	0.000	1	120.4730	0.023	4	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]C){1|H<1>,3|C<3>}	C(CC[5a]C[6a])(H)2	120.6630	0.000	1	120.6630	0.000	1	120.4730	0.023	4	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C){4|C<3>}	C(CC[5a]C[6a])(H)2	120.4215	0.142	2	120.4215	0.020	2	120.4730	0.023	4	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(H)2	118.3660	0.000	1	118.3660	0.000	1	119.8607	1.840	3	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	C(CC[5a]C[6a])(H)2	121.0130	0.000	1	121.0130	0.000	1	119.8607	1.840	3	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(H)2	120.2030	0.000	1	120.2030	0.000	1	119.8607	1.840	3	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[5a]C[6a])(H)2	120.7070	1.121	2	120.7070	1.258	2	120.7070	1.258	2	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN)	C(CC[5a]N)(H)2	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN){1|C<3>}	C(CC[5a]N)(H)2	127.5160	0.000	1	127.5160	0.000	1	127.5160	0.000	1	121.4771	3.931	20	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a,5a]-3:N[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC){1|C<4>,1|S<4>,2|C<3>}	C(CC[5a]C)(OC)(O)	119.0740	0.000	1	119.0740	0.000	1	119.0740	0.000	1	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]C)(OC)(O)	120.3390	0.000	1	120.3390	0.000	1	120.3390	0.000	1	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:H-1:	C(C[5a]C[5a]N[5a])(CHN)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(NS)(H)	C(C[5a]C[5a]N[5a])(CHN)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(NS)(H)	122.5360	0.000	1	122.5360	0.000	1	122.5360	0.000	1	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(OC)(O)	118.2530	0.000	1	118.2530	0.000	1	118.4954	0.774	8	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(OC)(O)	117.7967	0.975	3	117.7967	0.950	3	118.4954	0.774	8	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(CHN)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]N[5a])(CHN)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(OC)(O)	119.3245	0.183	2	119.3245	0.034	2	118.4954	0.774	8	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:O-2:O-1:	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(OC)(O)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(OC)(O)	118.8355	0.595	2	118.8355	0.354	2	118.4954	0.774	8	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C)	C(CC[5a]C[6])(OC)(O)	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C){1|C<4>,3|C<3>}	C(CC[5a]C[6])(OC)(O)	119.2540	0.000	1	119.2540	0.000	1	119.2540	0.000	1	119.0972	1.973	12	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]N[5a])2(CCC)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C)	C(CC[5a]2)(CN)2	C(C[5a]C[5a]N[5a])2(CCC)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C(CC[5a]2)(CN)2	120.7235	2.408	2	120.7235	5.797	2	120.7235	5.797	2	120.7235	5.797	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC)	C(CC[5a]C)(COO)(H)	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC){1|C<4>,1|S<4>,2|C<3>}	C(CC[5a]C)(COO)(H)	118.3100	0.000	1	118.3100	0.000	1	118.3100	0.000	1	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C(CC[5a]C)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C(CC[5a]C)(COO)(H)	120.9550	0.000	1	120.9550	0.000	1	120.9550	0.000	1	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C(CC[5a]C)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C(CC[5a]C)(NC[6a]H)(O)	115.8540	0.000	1	115.8540	0.000	1	116.6690	1.604	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C(CC[5a]C)(NCC)(O)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|S<4>,5|C<3>}	C(CC[5a]C)(NCC)(O)	118.1280	0.000	1	118.1280	0.000	1	116.6690	1.604	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C(CC[5a]C)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C(CC[5a]C)(NC[6a]H)(O)	116.0250	0.000	1	116.0250	0.000	1	116.6690	1.604	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:O-1:	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC)	C(CC[5a]C)(NHH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC){3|C<3>}	C(CC[5a]C)(NHH)(O)	119.7450	0.000	1	119.7450	0.000	1	119.7450	0.000	1	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(CHN)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(NCH)(H)	C(C[5a]C[5a]N[5a])(CHN)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(NCH)(H)	124.0020	0.065	2	124.0020	0.004	2	124.5133	0.787	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(CHN)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(NCS)(H)	C(C[5a]C[5a]N[5a])(CHN)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(NCS)(H)	125.5360	0.000	1	125.5360	0.000	1	124.5133	0.787	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	122.4890	0.000	1	122.4890	0.000	1	122.4890	0.000	1	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	125.4437	2.015	3	125.4437	4.061	3	125.4437	4.061	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(N[5]C[5]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(N[5]C[5]2)(CC[5a]C)(H)	125.3190	0.038	2	125.3190	0.001	2	125.3190	0.001	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	123.5725	0.585	2	123.5725	0.342	2	123.5725	0.342	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC)	C(CC[5a]C)(CC[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC){2|C<3>}	C(CC[5a]C)(CC[5a]H)(H)	117.3150	0.822	2	117.3150	0.675	2	117.5037	0.444	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(CHH)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	C(CC[5a]C)(CHH)(H)	117.8810	0.000	1	117.8810	0.000	1	117.5037	0.444	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC)	C(CC[5a]C)(NCC)(H)	C(C[5a]C[5a]N[5a])(CCH)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC){2|C<3>}	C(CC[5a]C)(NCC)(H)	124.5940	0.533	2	124.5940	0.284	2	124.5940	0.284	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	117.8780	0.000	1	117.8780	0.000	1	117.8780	0.000	1	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C)	C(C[6a]C[6a]2)(CC[5a]C[5])(O)	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]C[5])(O)	115.8640	1.905	2	115.8640	3.629	2	115.8640	3.629	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CCH)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(CCH)(H)	118.9850	1.819	6	118.9850	3.311	6	118.4086	5.157	16	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CCH)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(CCH)(H)	117.8805	1.377	2	117.8805	1.895	2	118.4086	5.157	16	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CCH)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(CCH)(H)	121.9970	2.905	2	121.9970	8.438	2	118.4086	5.157	16	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CCH)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C(CC[5a]2)(CCH)(H)	116.3815	1.057	4	116.3815	1.118	4	118.4086	5.157	16	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C)	C(CC[5a]2)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C(CC[5a]2)(CC[6a]H)(H)	117.6730	1.138	2	117.6730	1.296	2	118.4086	5.157	16	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]C[6a])(CC[6a]C)(H)	122.2780	0.000	1	122.2780	0.000	1	121.9868	0.218	4	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]N)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[5a]C[6a])(CC[6a]N)(H)	121.6085	0.260	2	121.6085	0.067	2	121.9868	0.218	4	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[6a])(CC[6a]2)(H)	122.4520	0.000	1	122.4520	0.000	1	121.9868	0.218	4	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	122.7950	0.377	3	122.4055	0.702	4	121.9317	0.729	7	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	121.2370	0.000	1	122.4055	0.702	4	121.9317	0.729	7	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,3|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	120.9610	0.000	1	121.1945	0.109	2	121.9317	0.729	7	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	121.4280	0.000	1	121.1945	0.109	2	121.9317	0.729	7	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	121.5110	0.000	1	121.5110	0.000	1	121.9317	0.729	7	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C(CC[5a]C[6a])(COO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]C[6a])(COO)(H)	122.4650	0.000	1	122.4650	0.000	1	124.5250	8.487	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(CCO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C){1|C<3>}	C(CC[5a]C[6a])(CCO)(H)	126.5850	0.000	1	126.5850	0.000	1	124.5250	8.487	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C){1|H<1>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	122.7640	0.000	1	122.7640	0.000	1	122.7640	0.000	1	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C(CC[5a]C[6a])(CC[3]O)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(CC[3]O)(H)	124.2800	0.000	1	124.2800	0.000	1	121.9365	10.984	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(COO)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C){1|H<1>,3|C<3>}	C(CC[5a]C[6a])(COO)(H)	119.5930	0.000	1	119.5930	0.000	1	121.9365	10.984	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	122.3160	0.000	1	122.3160	0.000	1	123.5580	3.085	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>,1|H<1>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(H)	124.8000	0.000	1	124.8000	0.000	1	123.5580	3.085	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C(CC[5a]C[6a])(NCS)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(NCS)(H)	125.5810	0.000	1	125.5810	0.000	1	124.5400	2.167	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C(CC[5a]C[6a])(NCS)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(NCS)(H)	123.4990	0.000	1	123.4990	0.000	1	124.5400	2.167	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	122.6220	0.000	1	122.6220	0.000	1	122.3027	0.903	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	122.1430	1.286	2	122.1430	1.653	2	122.3027	0.903	3	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(CCH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(CC[5a]C[6a])(CCH)(H)	118.4400	0.641	2	118.4400	0.410	2	118.4400	0.410	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[6a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(NNiC)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(CC[5a]C[6a])(NNiC)(H)	119.7140	0.318	2	119.7140	0.101	2	119.7140	0.101	2	120.9054	10.042	68	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(OH)	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC){3|C<3>}	C(C[6a]C[6a]2)(CC[5a]C)(OH)	121.2690	0.000	1	121.2690	0.000	1	121.2690	0.000	1	121.2690	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a,6a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(CC[6a]C)	C(C[5a]C[5a,6a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(CC[6a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	131.2885	2.384	2	131.2885	5.682	2	131.2885	5.682	2	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	131.3045	0.674	4	131.3045	0.455	4	131.6000	4.719	8	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	134.6430	0.369	2	134.6430	0.136	2	131.6000	4.719	8	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C[6a]-3:	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	129.1480	0.799	2	129.1480	0.638	2	131.6000	4.719	8	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:N-3:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN)	C(C[6a]C[6a]2)(CC[5a]N)(COO)	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN){2|C<3>,2|N<2>}	C(C[6a]C[6a]2)(CC[5a]N)(COO)	123.0270	0.000	1	123.0270	0.000	1	123.0270	0.000	1	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(CCC)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6]C)	C(CC[5a]C[6])(COO)2	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(CCC)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6]C){1|C<3>,1|H<1>}	C(CC[5a]C[6])(COO)2	120.1820	0.091	2	120.1820	0.008	2	120.1820	0.008	2	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(CC[6a]O)(CHO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[6a])(CC[6a]O)(CHO)	122.7120	0.000	1	122.7120	0.000	1	122.7120	0.000	1	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C[6a]-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CC[6a]C)	C(C[6a]C[5,6a]C[6a])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CC[6a]C){2|H<1>,4|C<3>}	C(C[6a]C[5,6a]C[6a])(CC[5a]C[6a])(C[6a]C[6a]2)	128.4490	0.000	1	128.4490	0.000	1	128.4490	0.000	1	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)(CNO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)(CNO)	120.4690	0.000	1	120.4690	0.000	1	120.4690	0.000	1	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C[6a]-3:C[6a]-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>}	C(CC[5a]C[6a])(C[6a]C[6a]2)2	121.0690	0.000	1	121.0690	0.000	1	121.0690	0.000	1	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:C[6a]-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	C(C[5]C[5]N[5])(CC[5a]C[6a])(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(CC[5a]C[6a])(C[6a]C[6a]2)	129.6537	0.525	3	129.6537	0.276	3	129.6537	0.276	3	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-3:	C-3:C[6a]-3:C[6a]-3:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(C[6a]C[6a]2)2	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(CC[5a]C[6a])(C[6a]C[6a]2)2	121.6210	0.000	1	121.6210	0.000	1	121.6210	0.000	1	127.7166	24.584	21	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:O-1:	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC)	C(CC[5a]C)(CH3)(O)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC){2|C<3>,2|H<1>}	C(CC[5a]C)(CH3)(O)	115.2220	0.173	2	115.2220	0.030	2	115.2220	0.030	2	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C)	C(CC[5a]C[5])(CH3)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C){2|C<3>,2|H<1>}	C(CC[5a]C[5])(CH3)(O)	113.0310	0.000	1	113.0310	0.000	1	113.0310	0.000	1	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C)	C(CC[5a]2)(CHHN)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C){1|C<4>,1|H<1>}	C(CC[5a]2)(CHHN)(H)	121.3190	0.000	1	121.3190	0.000	1	121.3190	0.000	1	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C)	C(CC[5a]2)(CHHN)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C){2|H<1>}	C(CC[5a]2)(CHHN)(H)	119.0710	0.000	1	119.0710	0.000	1	119.0710	0.000	1	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C(CC[5a]C[6a])(CCHO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[6a])(CCHO)(H)	118.6560	0.000	1	118.6560	0.000	1	118.6560	0.000	1	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:B-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(BC[6a]3)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){2|H<1>}	C(CC[5a]C[6a])(BC[6a]3)(H)	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	C(CC[5a]C[6a])(CCHH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<4>}	C(CC[5a]C[6a])(CCHH)(H)	118.5570	0.000	1	118.5570	0.000	1	118.5570	0.000	1	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:S-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C)	C(CC[5a]C[6a])(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(SC[6a]OO)(H)	121.3990	0.000	1	121.3990	0.000	1	121.3990	0.000	1	118.0030	8.377	9	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:O-2:	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C(CC[5a]C)(CH3)(OH)	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]C)(CH3)(OH)	121.4450	0.000	1	121.4450	0.000	1	121.4450	0.000	1	121.4450	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C(CC[5a]C[6a])(CCFF)(CHHN)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(CCFF)(CHHN)	118.2960	0.052	2	118.2960	0.003	2	118.2960	0.003	2	118.2540	0.007	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:P-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	118.1700	0.000	1	118.1700	0.000	1	118.1700	0.000	1	118.2540	0.007	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:3:	3:3:3:	4:3:1:	C[5a]-3:C-3:N-3:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:O-1:	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN)	C(CN[5]HH)(CC[5a]N)(O)	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN){1|N<3>,3|C<3>}	C(CN[5]HH)(CC[5a]N)(O)	124.1870	0.000	1	124.1870	0.000	1	124.1870	0.000	1	124.1870	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-4:	N[5a]-2:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCC)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C(C[5a]N[5a]O[5a])(CC[5a]H)(CHHO)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	120.3930	0.000	1	120.3930	0.000	1	120.3930	0.000	1	120.3930	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-4:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(C[6a]C[6a,6a]C[6a])(CC[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	C(C[6a]C[6a,6a]C[6a])(CC[5a]C)(H)	123.1800	0.000	1	123.1800	0.000	1	123.1800	0.000	1	122.1690	2.044	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:2:3:	3:3:1:	C[5a]-3:C-3:C-4:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	121.1580	0.000	1	121.1580	0.000	1	121.1580	0.000	1	122.1690	2.044	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:2:3:	3:3:4:	C[5a]-3:C-3:C-4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	121.9593	0.540	3	121.4685	1.158	4	121.4685	1.158	4	121.4685	1.158	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:2:3:	3:3:4:	C[5a]-3:C-3:C-4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:C-4:	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	119.9960	0.000	1	121.4685	1.158	4	121.4685	1.158	4	121.4685	1.158	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	127.3500	0.000	1	127.3500	0.000	1	127.3500	0.000	1	121.8765	21.844	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC){1|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	123.9950	0.000	1	123.9950	0.000	1	123.9950	0.000	1	121.8765	21.844	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC){2|H<1>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	117.0160	0.000	1	117.0160	0.000	1	117.0160	0.000	1	121.8765	21.844	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-4:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C(C[6a]C[6a]2)(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	C(C[6a]C[6a]2)(CC[5a]C)(H)	119.1450	0.000	1	119.1450	0.000	1	119.1450	0.000	1	121.8765	21.844	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C(C[6a]C[6a]2)2(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	C(C[6a]C[6a]2)2(CC[5a]C)	121.2835	0.409	2	121.2835	0.168	2	121.2835	0.168	2	120.6833	1.164	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:3:	C[5a]-3:C-3:Si-4:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:B-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC)	C(C[6a]C[6a]2)(CC[5a]Si)(BC[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]Si)(BC[6a]2)	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1	120.6833	1.164	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC)	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	129.2875	1.531	2	129.2875	2.344	2	129.2977	1.172	3	126.6500	7.127	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	129.3180	0.000	1	129.3180	0.000	1	129.2977	1.172	3	126.6500	7.127	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:3:4:	3:3:3:	3:3:4:	C[5a]-3:C-3:C-4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	124.6642	1.098	4	124.6642	1.205	4	124.6642	1.205	4	126.6500	7.127	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	2:2:3:	3:1:1:	C[5a]-3:C-4:C-3:	N[5a]-2:O[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCC)	C(CC[5a]C)(H)2	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCC){1|C<3>}	C(CC[5a]C)(H)2	121.0930	0.000	1	121.0930	0.000	1	121.0930	0.000	1	121.0930	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:C-3:	C[5a,5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC)	C(CC[5a]C)(H)2	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC){3|C<3>}	C(CC[5a]C)(H)2	121.1710	0.059	2	121.1710	0.004	2	121.1710	0.004	2	121.5440	0.419	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C[5]-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C)	C(CC[5a]C[5])(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C){2|H<1>}	C(CC[5a]C[5])(H)2	122.2900	0.000	1	122.2900	0.000	1	122.2900	0.000	1	121.5440	0.419	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:2:2:	C[5a]-3:C-4:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(CN)2	126.0580	0.638	2	126.0580	0.407	2	125.9096	0.311	5	125.9096	0.311	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:2:2:	C[5a]-3:C-4:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(CN)2	125.9110	0.000	1	125.9110	0.000	1	125.9096	0.311	5	125.9096	0.311	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:2:2:	C[5a]-3:C-4:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-2:C-2:	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CN)2	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(CN)2	125.7605	0.866	2	125.7605	0.750	2	125.9096	0.311	5	125.9096	0.311	5	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]O[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C(CC[5a]C)(CN[6]O)(H)	C(C[5a]C[5a]O[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(CN[6]O)(H)	120.2080	0.000	1	120.2080	0.000	1	120.2080	0.000	1	120.8257	19.659	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a]O[5a])(CH3)(CHN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C(CC[5a]C)(NOO)(H)	C(C[5a]C[5a]O[5a])(CH3)(CHN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	C(CC[5a]C)(NOO)(H)	116.7330	0.000	1	116.7330	0.000	1	116.7330	0.000	1	120.8257	19.659	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(CC[6a]O)(H)	125.5360	0.000	1	125.5360	0.000	1	125.5360	0.000	1	120.8257	19.659	3	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C(CC[5a]C)(CHHN)(H)	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	C(CC[5a]C)(CHHN)(H)	122.3050	0.000	1	122.3050	0.000	1	122.3050	0.000	1	120.6235	5.655	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:O-1:	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C(CC[5a]C)(CCHH)(O)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C(CC[5a]C)(CCHH)(O)	118.9420	0.000	1	118.9420	0.000	1	118.9420	0.000	1	120.6235	5.655	2	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:2:3:	3:4:3:	C[5a]-3:C[5]-4:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5]-4:C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(CC[5a]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C){2|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(CC[5a]C[5])	120.0270	0.000	1	120.0270	0.000	1	120.0270	0.000	1	120.0270	0.000	1	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:1:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC)	C(CC[5a]C)(H)2	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC){1|O<2>,2|C<3>}	C(CC[5a]C)(H)2	119.3770	0.000	1	119.3770	0.000	1	119.3770	0.000	1	119.8392	0.191	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:1:1:	C[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC)	C(CC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC){4|C<3>}	C(CC[5a]C)(H)2	120.3420	0.000	1	120.3420	0.000	1	120.1960	0.043	2	119.8392	0.191	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:1:1:	C[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC)	C(CC[5a]C)(H)2	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC){2|C<3>}	C(CC[5a]C)(H)2	120.0500	0.000	1	120.0500	0.000	1	120.1960	0.043	2	119.8392	0.191	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:1:1:	C[5a]-3:C[6]-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C)	C(CC[5a]C[6])(H)2	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C){1|S<4>,3|C<3>}	C(CC[5a]C[6])(H)2	119.5880	0.000	1	119.5880	0.000	1	119.5880	0.000	1	119.8392	0.191	4	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:N-3:H-1:	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C(CC[5a]C)(NCS)(H)	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]C)(NCS)(H)	123.9840	0.000	1	123.9840	0.000	1	123.9840	0.000	1	122.1919	12.095	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C(CC[5a]C)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|C<4>,1|O<1>,2|N<3>}	C(CC[5a]C)(CCH)(H)	124.3340	0.000	1	124.3340	0.000	1	123.2467	19.992	3	122.1919	12.095	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(CC[5a]C)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,3|C<3>}	C(CC[5a]C)(CC[6a]O)(H)	127.0740	0.000	1	127.0740	0.000	1	123.2467	19.992	3	122.1919	12.095	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C(CC[5a]C)(COO)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]C)(COO)(H)	118.3320	0.000	1	118.3320	0.000	1	123.2467	19.992	3	122.1919	12.095	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]2)(CH3)(CCH)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC)	C(CC[5a]C)(CHN)(H)	C(C[5a]C[5a]2)(CH3)(CCH)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC){2|C<3>}	C(CC[5a]C)(CHN)(H)	121.2050	0.000	1	121.2050	0.000	1	121.2050	0.000	1	122.1919	12.095	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(CNO)(H)	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(CNO)(H)	123.1380	0.000	1	123.1380	0.000	1	123.1380	0.000	1	122.1919	12.095	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C[3]-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:I-1:	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C)	C(C[6a]C[6a]2)(CC[5a]C[3])(I)	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]C[3])(I)	117.2760	0.000	1	117.2760	0.000	1	117.2760	0.000	1	122.1919	12.095	7	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C(CC[5a]C)(CHHN)(H)	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]C)(CHHN)(H)	122.6880	0.793	2	122.6880	0.629	2	122.6880	0.629	2	122.0858	11.827	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(CHHN)(H)	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(CC[5a]C)(CHHN)(H)	125.5650	0.498	2	125.5650	0.248	2	125.5650	0.248	2	122.0858	11.827	6	124.7772	23.691	1447	124.7772	23.691	1447
930	727	930	0:SP2_SP2_SP2	C	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C(CC[5a]C)(CH3)(H)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	C(CC[5a]C)(CH3)(H)	118.0045	0.103	2	118.0045	0.011	2	118.0045	0.011	2	122.0858	11.827	6	124.7772	23.691	1447	124.7772	23.691	1447