930	813	880	0:SP2_SP2_SP3	C	N[5a]	Si	3:4:2:	3:2:3:	3:4:4:4:	N[5a]-3:Si-4:C-2:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:C-4:C-4:	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC)	Si(CN[5a]C)(CH3)3	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC){1|H<1>,2|C<3>}	Si(CN[5a]C)(CH3)3	119.8595	0.597	6	119.8595	0.356	6	119.8595	0.356	6	119.8595	0.356	6	119.8595	0.356	6	119.8595	0.356	6
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(C[6a]C[6a]2)(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>}	O(C[6a]C[6a]2)(CN[5a]O)	109.8380	0.000	1	109.8380	0.000	1	109.8380	0.000	1	109.2555	0.679	2	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:3:	N[5a]-3:O-2:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]N[5a])(OC[6a])(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS)	O(C[6a]C[6a]2)(CN[5a]S)	C(N[5a]C[5a,6a]N[5a])(OC[6a])(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CN[5a]S)	108.6730	0.000	1	108.6730	0.000	1	108.6730	0.000	1	109.2555	0.679	2	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5,5a]N[5a])(OC)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5,5a]N[5a])(OC)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(COO){1|C<4>,2|H<1>,2|N<3>}	O(CN[5a]O)(CCHH)	108.8795	0.429	2	108.8795	0.184	2	108.8795	0.184	2	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CN[5a]O)(CCHH)	111.4100	0.000	1	111.4100	0.000	1	111.5295	0.029	2	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CN[5a]O)(CH3)	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|H<1>,2|C<3>}	O(CN[5a]O)(CH3)	111.6490	0.000	1	111.6490	0.000	1	111.5295	0.029	2	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CN[5a]O)(CH3)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<4>}	O(CN[5a]O)(CH3)	111.2540	0.000	1	111.2540	0.000	1	109.1375	4.339	11	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){3|C<3>}	O(CN[5a]O)(CCHH)	109.9400	0.000	1	109.9400	0.000	1	109.1375	4.339	11	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO)	O(CN[5a]O)(CH3)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO){1|C<3>}	O(CN[5a]O)(CH3)	108.7095	2.285	8	108.7095	5.221	8	109.1375	4.339	11	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO){1|S<2>}	O(CN[5a]O)(CCHH)	109.6430	0.000	1	109.6430	0.000	1	109.1375	4.339	11	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a]S[5a])(OC)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(CN[5a]O)(CCCH)	C(N[5a]C[5a]S[5a])(OC)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CN[5a]O)(CCCH)	111.9910	0.000	1	111.9910	0.000	1	111.3253	2.369	4	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(N[5a]C[5a]S[5a])(OC)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a]S[5a])(OC)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CN[5a]O)(CCHH)	111.1033	1.805	3	111.1033	3.258	3	111.3253	2.369	4	109.8227	4.029	19	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	O(CC[5,6]HH)(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){1|H<1>}	O(CC[5,6]HH)(CN[5a]O)	111.5050	0.000	1	111.5050	0.000	1	111.5050	0.000	1	109.3855	8.985	2	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:2:3:	4:3:	N[5a]-3:O-2:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-4:C-3:	C(N[5a]C[5a,6a]N[5a])(OC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS)	O(CC[6]HH)(CN[5a]S)	C(N[5a]C[5a,6a]N[5a])(OC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS){1|H<1>,2|C<3>}	O(CC[6]HH)(CN[5a]S)	107.2660	0.000	1	107.2660	0.000	1	107.2660	0.000	1	109.3855	8.985	2	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	O(C[6a]C[6a]2)(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CN[5a]O)	109.6440	0.000	1	109.6440	0.000	1	109.6440	0.000	1	109.6440	0.000	1	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|O<2>,2|H<1>,3|C<3>}	O(CN[5a]O)(CCHH)	108.4450	0.000	1	108.4450	0.000	1	108.8500	0.328	2	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	109.2550	0.000	1	109.2550	0.000	1	108.8500	0.328	2	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	O(CN[5a]O)(CC3)	110.1910	0.000	1	110.1910	0.000	1	110.5097	0.136	3	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	O(CN[5a]O)(CC3)	110.4240	0.000	1	110.4240	0.000	1	110.5097	0.136	3	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO){1|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	110.9140	0.000	1	110.9140	0.000	1	110.5097	0.136	3	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6]C[5a])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6]C[5a])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO){1|H<1>,4|C<4>}	O(CN[5a]O)(CC3)	110.1710	0.000	1	110.1710	0.000	1	110.1710	0.000	1	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO){1|C<4>,1|H<1>,5|C<3>}	O(CN[5a]O)(CC3)	109.6760	0.000	2	109.6760	0.000	2	109.6760	0.000	2	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CN[5a]O)(CC3)	110.8362	0.762	5	110.8362	0.581	5	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(CN[5a]O)(CC3)	109.5960	0.000	1	109.8970	0.973	13	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CN[5a]O)(CC3)	110.0170	0.000	1	109.8970	0.973	13	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CN[5a]O)(CC3)	109.3073	0.609	3	109.8970	0.973	13	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,2|C<3>,4|C<4>}	O(CN[5a]O)(CC3)	110.6055	0.292	2	109.8970	0.973	13	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|N<3>,2|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	110.5910	0.000	1	109.8970	0.973	13	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	O(CN[5a]O)(CC3)	109.8648	1.433	5	109.8970	0.973	13	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	O(CN[5a]O)(CCHH)	111.5280	0.000	1	111.5280	0.000	1	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5a]O)(CC3)	110.4970	0.000	1	110.8435	0.240	2	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5a]O)(CC3)	111.1900	0.000	1	110.8435	0.240	2	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|C<4>,1|H<1>,3|C<3>}	O(CN[5a]O)(CCHH)	111.3665	0.732	2	111.3665	0.536	2	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO){1|H<1>,2|C<3>,2|C<4>}	O(CN[5a]O)(CC3)	111.0296	0.612	5	111.0296	0.375	5	110.4978	0.954	28	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO){1|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	109.7040	0.000	1	109.7040	0.000	1	110.3745	0.334	4	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|H<1>,1|O<2>,4|C<3>}	O(CN[5a]O)(CC3)	111.1070	0.000	1	110.5980	0.202	3	110.3745	0.334	4	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,2|H<1>,3|C<3>}	O(CN[5a]O)(CC3)	110.4310	0.000	1	110.5980	0.202	3	110.3745	0.334	4	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	110.2560	0.000	1	110.5980	0.202	3	110.3745	0.334	4	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)(CC3)	110.1760	0.088	2	110.1760	0.008	2	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)(CC3)	109.6037	1.215	3	109.6880	0.545	7	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CN[5a]O)(CC3)	109.7512	0.306	4	109.6880	0.545	7	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	O(CN[5a]O)(CCHH)	111.9730	1.009	6	111.9730	1.019	6	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)(CH3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)(CH3)	111.2490	0.000	1	111.2490	0.000	1	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CN[5a]O)(CC3)	110.4240	0.000	1	110.7300	0.206	5	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|N<2>,4|C<3>}	O(CN[5a]O)(CC3)	110.9980	0.364	3	110.7300	0.206	5	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,3|C<3>,3|C<4>}	O(CN[5a]O)(CC3)	110.2320	0.000	1	110.7300	0.206	5	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO){2|C<4>,2|H<1>,3|C<3>}	O(CN[5a]O)(CCHH)	112.4750	0.622	2	112.4750	0.387	2	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<2>,1|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	110.8550	0.000	1	110.5573	0.067	3	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	110.4085	0.039	2	110.5573	0.067	3	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]O)(CCHH)	112.0700	0.000	1	111.3187	1.560	3	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	O(CN[5a]O)(CCHH)	110.9430	1.508	2	111.3187	1.560	3	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)(CH3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|P<4>,4|C<3>}	O(CN[5a]O)(CH3)	111.1770	0.000	1	111.1770	0.000	1	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO){1|H<1>,3|C<3>}	O(CN[5a]O)(CCHH)	109.6730	0.000	1	109.6730	0.000	1	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)(CC3)	110.0491	0.846	19	110.0142	0.637	22	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CN[5a]O)(CC3)	109.7937	0.398	3	110.0142	0.637	22	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)(CCHH)	110.3215	0.360	2	110.7610	0.273	5	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CN[5a]O)(CCHH)	111.2840	0.025	2	110.7610	0.273	5	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CN[5a]O)(CCHH)	110.5940	0.000	1	110.7610	0.273	5	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O(CN[5a]O)(CC3)	109.4437	0.795	4	109.4437	0.631	4	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)(CC3)	111.8910	0.000	1	111.8910	0.000	1	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	O(CN[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CN[5a]O)(CCHH)	111.6245	0.169	2	111.6245	0.029	2	110.5133	1.145	65	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	O(CN[5a]O)(CC3)	108.8697	0.481	3	108.8697	0.231	3	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO){2|H<1>}	O(CN[5a]O)(CC3)	110.6845	0.118	2	110.6845	0.014	2	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	O(CN[5a]O)(CC3)	109.8384	0.719	5	109.8384	0.517	5	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|I<1>,2|C<3>}	O(CN[5a]O)(CC3)	110.5350	0.000	1	110.1368	0.110	4	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CN[5a]O)(CC3)	110.0040	0.244	3	110.1368	0.110	4	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>}	O(CN[5a]O)(CC3)	109.4160	0.000	1	109.5565	0.039	2	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	O(CN[5a]O)(CC3)	109.6970	0.000	1	109.5565	0.039	2	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)2(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)2(COO){2|C<4>}	O(CN[5a]O)(CC3)	109.7855	0.134	2	109.7855	0.018	2	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CH3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO){2|Br<1>}	O(CN[5a]O)(CH3)	109.4630	0.000	1	109.4630	0.000	1	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H)(COO){2|C<3>}	O(CN[5a]O)(CC3)	109.6560	0.000	1	109.6560	0.000	1	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO)	O(CN[5a]O)(CH3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO){3|C<3>}	O(CN[5a]O)(CH3)	110.6980	0.000	1	110.6980	0.000	1	109.8199	0.430	21	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO){1|C<4>,1|O<1>}	O(CN[5a]O)(CC3)	108.6520	0.000	1	108.6520	0.000	1	109.3570	0.461	3	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){2|C<4>}	O(CN[5a]O)(CC3)	109.4130	0.000	1	109.4130	0.000	1	109.3570	0.461	3	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	O(CN[5a]O)(CCCH)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	O(CN[5a]O)(CCCH)	110.0060	0.000	1	110.0060	0.000	1	109.3570	0.461	3	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CN[5a]O)(CC3)	109.7390	0.000	1	109.7390	0.000	1	109.7390	0.000	1	110.3199	0.986	130	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[6a]HH)(CN[5a]O)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[6a]HH)(CN[5a]O)	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	B-4:C-3:	C(N[5a]C[5a,6a]2)(OB)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(BC[6a]3)(CN[5a]O)	C(N[5a]C[5a,6a]2)(OB)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	O(BC[6a]3)(CN[5a]O)	112.3230	0.000	1	112.3230	0.000	1	112.3230	0.000	1	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[6a]HH)(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[6a]HH)(CN[5a]O)	110.6960	0.000	1	110.6960	0.000	1	109.5267	1.099	4	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[6a]HH)(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[6a]HH)(CN[5a]O)	108.1460	0.000	1	108.1460	0.000	1	109.5267	1.099	4	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO)	O(CC[6a]HH)(CN[5a]O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO){2|C<3>}	O(CC[6a]HH)(CN[5a]O)	109.6325	0.006	2	109.6325	0.000	2	109.5267	1.099	4	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CC[5,6]HH)(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	O(CC[5,6]HH)(CN[5a]O)	110.0710	0.000	1	110.0710	0.000	1	109.7125	0.257	2	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CC[6a]HH)(CN[5a]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<4>}	O(CC[6a]HH)(CN[5a]O)	109.3540	0.000	1	109.3540	0.000	1	109.7125	0.257	2	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5]-4:C-3:	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(C[5]C[5,6]C[5]H)(CN[5a]O)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|H<1>}	O(C[5]C[5,6]C[5]H)(CN[5a]O)	110.6390	1.273	3	110.6390	1.620	3	110.5886	0.844	5	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5]-4:C-3:	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(C[5]C[5,6]C[5]H)(CN[5a]O)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	O(C[5]C[5,6]C[5]H)(CN[5a]O)	110.5130	0.339	2	110.5130	0.115	2	110.5886	0.844	5	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	3:2:1:	3:3:3:	4:3:	N[5a]-3:O-2:S-1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a]2)(OC[6])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS)	O(C[6]C[3,6]C[6]H)(CN[5a]S)	C(N[5a]C[5a]2)(OC[6])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS){1|H<1>}	O(C[6]C[3,6]C[6]H)(CN[5a]S)	108.6770	0.000	1	108.6770	0.000	1	108.6770	0.000	1	110.0721	1.309	14	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP2	C	N[5a]	O	4:3:2:	3:3:3:	3:2:	C[3,5]-4:N[5a]-3:O-2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:O-2:	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O)	O(CC[3,5]N[5a])(OC)	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O){2|H<1>,4|C<3>}	O(CC[3,5]N[5a])(OC)	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	111.9360	0.000	1	110.2254	1.414	169	110.2254	1.414	169
930	813	893	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:3:	N[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(C[6a]C[6a]2)(CN[5a]O)	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	O(C[6a]C[6a]2)(CN[5a]O)	110.9840	0.000	2	110.9840	0.000	2	110.9840	0.000	2	110.9840	0.000	2	109.7535	0.935	8	109.7535	0.935	8
930	813	893	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CN[5a]O)(CC3)	109.8200	0.000	1	109.8200	0.000	1	109.8200	0.000	1	109.3433	0.502	6	109.7535	0.935	8	109.7535	0.935	8
930	813	893	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CN[5a]O)(CC3)	110.3630	0.000	1	110.3630	0.000	1	110.3630	0.000	1	109.3433	0.502	6	109.7535	0.935	8	109.7535	0.935	8
930	813	893	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	109.3433	0.502	6	109.7535	0.935	8	109.7535	0.935	8
930	813	893	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CN[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CN[5a]O)(CC3)	109.2765	0.032	2	109.2765	0.001	2	109.2765	0.001	2	109.3433	0.502	6	109.7535	0.935	8	109.7535	0.935	8
930	813	893	0:SP2_SP2_SP3	C	N[5a]	O	3:2:1:	3:3:3:	3:4:	N[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CN[5a]O)(CCCH)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CN[5a]O)(CCCH)	108.2720	0.000	1	108.2720	0.000	1	108.2720	0.000	1	109.3433	0.502	6	109.7535	0.935	8	109.7535	0.935	8
930	813	901	0:SP2_SP1_SP2	C	N[5a]	N	3:2:1:	3:3:3:	3:	N[5a]-3:S-2:N-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(SZn)(N)	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CNS)	N(CN[5a]S)	C(N[5a]C[5a]N[5a])(SZn)(N)	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CNS){1|C<4>,1|H<1>}	N(CN[5a]S)	117.4680	0.000	1	117.4680	0.000	1	117.4680	0.000	1	117.4680	0.000	1	117.4680	0.000	1	117.4680	0.000	1
930	813	909	0:SP2_SP2_SP2	C	N[5a]	S	3:2:1:	3:3:3:	3:2:	N[5a]-3:S-2:S-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:S-2:	C(N[5a]C[5a,6a]2)(SS)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	S(CN[5a]S)(SC)	C(N[5a]C[5a,6a]2)(SS)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	S(CN[5a]S)(SC)	110.2930	0.000	1	110.2930	0.000	1	110.2930	0.000	1	110.2930	0.000	1	111.6410	3.634	2	111.6410	3.634	2
930	813	909	0:SP2_SP2_SP2	C	N[5a]	S	3:2:1:	3:3:3:	4:3:	N[5a]-3:S-2:S-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a,6a]2)(SC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	S(CC[6a]HH)(CN[5a]S)	C(N[5a]C[5a,6a]2)(SC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	S(CC[6a]HH)(CN[5a]S)	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	111.6410	3.634	2	111.6410	3.634	2
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:1:1:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CHH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH)	C(CN[5a]H)(H)2	C(N[5a]C[5a]N[5a])(CHH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(CN[5a]H)(H)2	125.0770	0.000	1	125.0770	0.000	1	125.0770	0.000	1	125.0770	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	C(CN[5a]H)(CNO)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	C(CN[5a]H)(CNO)(H)	124.5770	0.000	1	124.5770	0.000	1	124.5770	0.000	1	116.6044	14.284	14	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]H)(H)	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCH)	C(C[6a]C[6a]2)(CN[5a]H)(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(H)	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCH){2|C<4>}	C(C[6a]C[6a]2)(CN[5a]H)(H)	122.0410	0.000	1	122.0410	0.000	1	122.0410	0.000	1	116.6044	14.284	14	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH)	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	123.6410	0.000	1	123.6410	0.000	1	123.6410	0.000	1	116.6044	14.284	14	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a]-3:C-3:O-1:	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	114.4590	0.376	2	114.4590	0.142	2	114.4590	0.142	2	116.6044	14.284	14	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C(CN[5a]O)(CCH)(H)	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){2|C<4>}	C(CN[5a]O)(CCH)(H)	115.2787	0.315	3	115.2787	0.099	3	115.0707	0.368	7	116.6044	14.284	14	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C(CN[5a]O)(CCH)(H)	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){1|H<1>,3|C<3>}	C(CN[5a]O)(CCH)(H)	114.9147	0.771	4	114.9147	0.595	4	115.0707	0.368	7	116.6044	14.284	14	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	113.8945	0.589	2	113.8945	0.347	2	113.8945	0.347	2	116.6044	14.284	14	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:3:3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:S[5a]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5a]C[5a,6a]S[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	C(C[6a]C[6a]2)2(CN[5a]H)	C(N[5a]C[5a,6a]S[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)2(CN[5a]H)	128.0750	0.000	1	128.0750	0.000	1	128.0750	0.000	1	128.0750	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:2:3:	3:4:1:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCH)	C(CN[5a]H)(CHHS)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	C(CN[5a]H)(CHHS)(H)	124.9080	0.000	1	124.9080	0.000	1	124.9080	0.000	1	124.9080	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:C-3:Cl-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:Cl-1:H-1:	C(N[5a]C[5a,6a]2)(CClH)(Cl)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC)	C(CN[5a]Cl)(Cl)(H)	C(N[5a]C[5a,6a]2)(CClH)(Cl)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC){2|H<1>,4|C<3>}	C(CN[5a]Cl)(Cl)(H)	122.1000	0.752	2	122.1000	0.566	2	122.1000	0.566	2	124.7964	5.300	10	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:H-1:I-1:	C(N[5a]C[5a,6a]2)(CHI)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C(CN[5a]H)(H)(I)	C(N[5a]C[5a,6a]2)(CHI)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C(CN[5a]H)(H)(I)	130.0950	0.000	1	130.0950	0.000	1	130.0950	0.000	1	124.7964	5.300	10	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C(CN[5a]H)(H)2	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C(CN[5a]H)(H)2	126.3030	0.000	1	126.3030	0.000	1	126.3030	0.000	1	124.7964	5.300	10	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C(CN[5a]H)(H)2	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|H<1>}	C(CN[5a]H)(H)2	125.0540	0.391	3	125.0540	0.153	3	124.5610	0.383	6	124.7964	5.300	10	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH)	C(CN[5a]H)(H)2	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH){1|H<1>}	C(CN[5a]H)(H)2	124.0680	0.277	3	124.0680	0.077	3	124.5610	0.383	6	124.7964	5.300	10	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:2:1:	N[5a]-3:C-3:F-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-2:H-1:	C(N[5a]C[5a]2)(CHN)(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF)	C(CN[5a]F)(NC)(H)	C(N[5a]C[5a]2)(CHN)(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF){1|H<1>}	C(CN[5a]F)(NC)(H)	128.9280	0.000	1	128.9280	0.000	1	128.9280	0.000	1	128.9280	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:F-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:F-1:	C(N[5a]C[5a]2)(CCF)(F)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF)	C(CN[5a]F)(CCF)(F)	C(N[5a]C[5a]2)(CCF)(F)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF){3|C<3>}	C(CN[5a]F)(CCF)(F)	125.8130	0.000	1	125.8130	0.000	1	125.8130	0.000	1	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	B[5]-3:C-3:H-1:	C(N[5a]C[5a,6a]2)(CB[5]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C(B[5]O[5]2)(CN[5a]H)(H)	C(N[5a]C[5a,6a]2)(CB[5]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C(B[5]O[5]2)(CN[5a]H)(H)	127.7183	2.759	3	127.7183	7.614	3	127.7183	7.614	3	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a,6a]2)(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C(CC[6a]H)(CN[5a]H)(H)	C(N[5a]C[5a,6a]2)(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C(CC[6a]H)(CN[5a]H)(H)	129.6415	0.948	2	129.6415	0.899	2	129.6415	0.899	2	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]2)(CC[6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C(C[6a]C[6a]2)(CN[5a]H)(H)	C(N[5a]C[5a,6a]2)(CC[6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CN[5a]H)(H)	126.4908	2.374	6	126.4908	5.637	6	126.4908	5.637	6	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C(CN[5a]H)(COO)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C(CN[5a]H)(COO)(H)	125.9440	0.796	2	125.9440	0.634	2	125.9440	0.634	2	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	127.0280	0.000	1	127.0280	0.000	1	127.0280	0.000	1	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]2)(CCH)(H)	N[5a](C[5a]C[5a]H)2(CCH)	C(CN[5a]H)(CCH)(H)	C(N[5a]C[5a]2)(CCH)(H)	N[5a](C[5a]C[5a]H)2(CCH){2|H<1>}	C(CN[5a]H)(CCH)(H)	125.6515	0.385	2	125.6515	0.149	2	125.6515	0.149	2	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C(CN[5a]O)(CCN)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	C(CN[5a]O)(CCN)(H)	116.3010	0.000	1	116.3010	0.000	1	116.9123	0.285	3	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C(CC[6a]H)(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C(CC[6a]H)(CN[5a]O)(H)	117.2180	0.092	2	117.2180	0.008	2	116.9123	0.285	3	125.4076	17.082	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:2:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:O-2:	C(N[5a]C[5a]2)(CCO)(H)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH)	C(CN[5a]H)(COO)(OC)	C(N[5a]C[5a]2)(CCO)(H)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH){1|Br<1>,1|Cl<1>}	C(CN[5a]H)(COO)(OC)	120.9310	0.000	1	120.9310	0.000	1	120.9310	0.000	1	120.9310	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C(C[6a]C[6a]2)2(CN[5a]H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)2(CN[5a]H)	129.6630	0.000	1	129.6630	0.000	1	129.6630	0.000	1	129.6630	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:4:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CN[5a]H)(CH3)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C(CN[5a]H)(CH3)(H)	123.0910	0.000	1	123.0910	0.000	1	123.0910	0.000	1	123.0910	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	3:3:3:	3:4:3:	N[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-3:	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C(CN[5a]O)(CH3)(CHH)	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	C(CN[5a]O)(CH3)(CHH)	118.7480	0.000	1	118.7480	0.000	1	118.7480	0.000	1	118.7480	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:1:	4:2:3:	3:3:1:	N[5a]-3:C-3:H-1:	B[5a]-4:N[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]B[5a]N[5a])(CCH)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CCH)	C(CC[6a]H)(CN[5a]H)(H)	C(N[5a]B[5a]N[5a])(CCH)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CCH){1|C<3>}	C(CC[6a]H)(CN[5a]H)(H)	123.5465	0.398	2	123.5465	0.158	2	123.5465	0.158	2	123.5465	0.158	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:2:	3:2:3:	3:2:1:	N[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-2:H-1:	C(N[5a]C[5a]N[5a])(CHN)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN)	C(CN[5a]N)(NO)(H)	C(N[5a]C[5a]N[5a])(CHN)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C(CN[5a]N)(NO)(H)	118.4340	0.000	1	118.4340	0.000	1	118.4340	0.000	1	118.4340	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:2:	3:2:3:	3:3:1:	N[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:O-1:	C(N[5a]C[5a]N[5a])(CNO)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN)	C(CN[5a]N)(NHN)(O)	C(N[5a]C[5a]N[5a])(CNO)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C(CN[5a]N)(NHN)(O)	117.1147	0.842	3	117.1147	0.709	3	117.1147	0.709	3	117.1147	0.709	3	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:2:	3:3:3:	3:1:1:	N[5a]-3:C-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:Cl-1:H-1:	C(N[5a]C[5a]2)(CClH)(NC)	N[5a](C[5a]C[5a]H)2(CCN)	C(CN[5a]N)(Cl)(H)	C(N[5a]C[5a]2)(CClH)(NC)	N[5a](C[5a]C[5a]H)2(CCN){2|H<1>}	C(CN[5a]N)(Cl)(H)	121.3360	0.850	2	121.3360	0.722	2	121.3360	0.722	2	121.3360	0.722	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:2:	3:3:3:	3:2:1:	N[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	C(CN[5a]N)(OC)(O)	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|H<1>,2|C<3>}	C(CN[5a]N)(OC)(O)	116.7105	1.090	2	116.7105	1.187	2	116.7105	1.187	2	116.7105	1.187	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(H)	122.9490	0.000	1	122.9490	0.000	1	122.9490	0.000	1	118.1400	46.253	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN)	C(C[6a]C[6a]2)(CN[5a]N)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CN[5a]N)(O)	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	118.1400	46.253	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	2:2:3:	3:1:1:	C[6a]-3:N[5a]-3:C-3:	N[5a]-2:N[5a]-2:C-3:	C-3:H-1:I-1:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CHI)	N[5a](N[5a]C[5a,6a])2(CC[6a]C)	C(CC[6a]N[5a])(H)(I)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CHI)	N[5a](N[5a]C[5a,6a])2(CC[6a]C){2|C<3>}	C(CC[6a]N[5a])(H)(I)	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	2:2:3:	3:2:1:	N[5a]-3:C-3:C-3:	N[5a]-2:N[5a]-2:C-3:	C-3:O-2:O-1:	C(N[5a]N[5a]2)(CC[6a]H)(COO)	N[5a](N[5a]C[5a,6a])2(CCC)	C(CN[5a]C)(OC)(O)	C(N[5a]N[5a]2)(CC[6a]H)(COO)	N[5a](N[5a]C[5a,6a])2(CCC){2|C<3>}	C(CN[5a]C)(OC)(O)	117.0940	0.000	1	117.0940	0.000	1	117.0940	0.000	1	117.0940	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	2:2:3:	3:3:1:	C[6a]-3:N[5a]-3:C-3:	N[5a]-2:N[5a]-2:C-3:	C-3:C[6a]-3:I-1:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC[6a]I)	N[5a](N[5a]C[5a,6a])2(CC[6a]C)	C(CC[6a]N[5a])(C[6a]C[6a]2)(I)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC[6a]I)	N[5a](N[5a]C[5a,6a])2(CC[6a]C){2|C<3>}	C(CC[6a]N[5a])(C[6a]C[6a]2)(I)	117.8545	0.467	2	117.8545	0.218	2	117.8545	0.218	2	119.4143	7.408	3	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	2:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	N[5a]-2:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]N[5a]2)(CC[6a]H)(COO)	N[5a](N[5a]C[5a,6a])2(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]N[5a]2)(CC[6a]H)(COO)	N[5a](N[5a]C[5a,6a])2(CCC){2|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(H)	122.5340	0.000	1	122.5340	0.000	1	122.5340	0.000	1	119.4143	7.408	3	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	2:2:3:	3:4:1:	C[6a]-3:N[5a]-3:C-3:	N[5a]-2:N[5a]-2:C-3:	C-3:C[3]-4:I-1:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC[3]I)	N[5a](N[5a]C[5a,6a])2(CC[6a]C)	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC[3]I)	N[5a](N[5a]C[5a,6a])2(CC[6a]C){2|C<3>}	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	117.1290	0.000	1	117.1290	0.000	1	117.1290	0.000	1	119.0655	7.500	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	2:2:3:	3:4:1:	C[6a]-3:N[5a]-3:C-3:	N[5a]-2:N[5a]-2:C-3:	C-3:Si-4:I-1:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSiI)	N[5a](N[5a]C[5a,6a])2(CC[6a]C)	C(CC[6a]N[5a])(SiC3)(I)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSiI)	N[5a](N[5a]C[5a,6a])2(CC[6a]C){2|C<3>}	C(CC[6a]N[5a])(SiC3)(I)	121.0020	0.000	1	121.0020	0.000	1	121.0020	0.000	1	119.0655	7.500	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:Br-1:I-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBrI)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]C)	C(CC[6a]N[5a])(Br)(I)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBrI)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]C){1|C<4>}	C(CC[6a]N[5a])(Br)(I)	119.4570	0.000	1	119.4570	0.000	1	119.4570	0.000	1	118.9775	0.460	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C)	C(CC[6a]N[5a])(H)2	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C){3|C<3>}	C(CC[6a]N[5a])(H)2	118.4980	0.000	1	118.4980	0.000	1	118.4980	0.000	1	118.9775	0.460	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(CN[5a]C)(OC)(O)	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(CN[5a]C)(OC)(O)	118.1240	0.000	1	118.1240	0.000	1	115.8718	4.720	5	117.2600	6.498	8	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:O-2:O-1:	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(CN[5a]C)(OC)(O)	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(CN[5a]C)(OC)(O)	115.3088	2.045	4	115.3088	4.180	4	115.8718	4.720	5	117.2600	6.498	8	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:S-2:H-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C(CC[6a]N[5a])(SC[6])(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|S<2>}	C(CC[6a]N[5a])(SC[6])(H)	118.7970	0.000	1	118.7970	0.000	1	119.5737	0.454	3	117.2600	6.498	8	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:S-2:H-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C(CC[6a]N[5a])(SC[6a])(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|S<2>}	C(CC[6a]N[5a])(SC[6a])(H)	119.9620	0.061	2	119.9620	0.004	2	119.5737	0.454	3	117.2600	6.498	8	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:2:2:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-2:C-2:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]C)	C(CC[6a]N[5a])(CN)2	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]C){1|H<1>,2|C<3>}	C(CC[6a]N[5a])(CN)2	120.1190	1.860	2	120.1190	3.458	2	120.1190	3.458	2	120.1190	3.458	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:N-3:S-1:	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(CN[5a]C)(NC[6a]H)(S)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(CN[5a]C)(NC[6a]H)(S)	117.2250	0.317	2	117.2250	0.100	2	117.2250	0.100	2	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(H)	122.8400	0.817	4	122.8400	0.667	4	122.8400	0.667	4	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCC)	C(C[5a]C[5a]2)(CN[5a]C)(O)	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCC){2|H<1>}	C(C[5a]C[5a]2)(CN[5a]C)(O)	116.5160	0.000	1	116.5160	0.000	1	116.5160	0.000	1	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[6a]C[6a,6a]2)(CN[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[6a]C[6a,6a]2)(CN[5a]C)(H)	120.4625	0.199	2	120.4625	0.039	2	121.3415	0.762	11	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C)(H)	121.5369	0.844	9	121.5369	0.712	9	121.3415	0.762	11	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	114.9739	1.247	11	114.9739	1.556	11	115.4268	2.824	13	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	116.5650	0.000	1	116.5650	0.000	1	115.4268	2.824	13	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	119.2710	0.000	1	119.2710	0.000	1	115.4268	2.824	13	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[5]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C)	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	117.1120	0.000	1	117.1120	0.000	1	118.5485	4.127	2	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[5]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C)	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	119.9850	0.000	1	119.9850	0.000	1	118.5485	4.127	2	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C(CC[6a]N[5a])(CHO)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>}	C(CC[6a]N[5a])(CHO)(H)	119.5927	0.588	6	119.6931	0.359	7	119.6931	0.359	7	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C(CC[6a]N[5a])(CHO)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){2|C<3>}	C(CC[6a]N[5a])(CHO)(H)	120.2960	0.000	1	119.6931	0.359	7	119.6931	0.359	7	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:I-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCI)	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C)	C(CC[6a]N[5a])(CC[6a]O)(I)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCI)	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C){2|C<3>}	C(CC[6a]N[5a])(CC[6a]O)(I)	117.2000	0.652	2	117.2000	0.425	2	117.2000	0.425	2	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]C){1|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	116.9330	0.000	1	116.9330	0.000	1	116.9330	0.000	1	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C)	C(C[6a]C[6a]2)(CN[5a]2)(H)	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C){2|H<1>}	C(C[6a]C[6a]2)(CN[5a]2)(H)	125.3000	0.000	1	125.3000	0.000	1	124.5817	0.495	3	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])2(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C)	C(C[6a]C[6a]2)(CN[5a]2)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C){2|H<1>}	C(C[6a]C[6a]2)(CN[5a]2)(H)	124.2225	0.465	2	124.2225	0.216	2	124.5817	0.495	3	118.9750	10.443	47	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:2:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-2:	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(OH)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(OH)	116.0675	0.920	2	116.0675	0.846	2	116.0675	0.846	2	117.2535	3.123	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:2:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:S-2:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(CN[5a]C)(NC[6a]H)(SC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(CN[5a]C)(NC[6a]H)(SC)	117.2360	0.000	1	117.2360	0.000	1	117.2360	0.000	1	117.2535	3.123	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:2:	N[5a]-3:C[6a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C[6a]-3:S-2:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]S)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C(CC[6a]N[5a])(C[6a]C[6a]2)(SC)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]S)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){2|C<3>}	C(CC[6a]N[5a])(C[6a]C[6a]2)(SC)	119.6430	0.000	1	119.6430	0.000	1	119.6430	0.000	1	117.2535	3.123	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:3:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-3:C-3:	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(CC[6a]O)2(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(CC[6a]O)2(CN[5a]C)	121.9610	0.000	1	121.9610	0.000	1	121.9610	0.000	1	122.3120	0.094	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:3:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:C-3:	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCC)	C(CC[6a]O)2(CN[5a]C)	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCC){2|H<1>}	C(CC[6a]O)2(CN[5a]C)	122.1690	0.000	1	122.1690	0.000	1	122.1690	0.000	1	122.3120	0.094	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:3:3:	N[5a]-3:N[5]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:N-3:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]C)	C(CN[5a]N[5])(NAlC)(NCH)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]C){1|C<4>,1|H<1>}	C(CN[5a]N[5])(NAlC)(NCH)	122.5590	0.124	2	122.5590	0.015	2	122.5590	0.015	2	122.3120	0.094	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:4:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:O-1:	C(N[5a]C[5a]N[5a])(CCO)2	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCC)	C(CN[5a]C)(CH3)(O)	C(N[5a]C[5a]N[5a])(CCO)2	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCC){1|C<3>,1|C<4>}	C(CN[5a]C)(CH3)(O)	118.9530	0.038	2	118.9530	0.001	2	118.9530	0.001	2	118.9530	0.001	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	3:4:3:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-4:N-3:	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C(CN[5a]C)(CH3)(NCH)	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C(CN[5a]C)(CH3)(NCH)	118.3770	0.000	1	118.3770	0.000	1	118.3770	0.000	1	118.3770	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:2:3:	4:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5]-4:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[5]C[5]2Fe)(CN[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[5]C[5]2Fe)(CN[5a]C)(H)	121.6950	0.000	1	121.6950	0.000	1	121.6950	0.000	1	121.6950	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:O-1:	C(N[5a]C[5a]2)(CCH)(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(CN[5a]C)(OC)(O)	C(N[5a]C[5a]2)(CCH)(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C(CN[5a]C)(OC)(O)	114.8730	0.000	1	114.8730	0.000	1	114.8730	0.000	1	118.6720	10.994	3	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:S-2:H-1:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C(CC[6a]N[5a])(SC)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]N[5a])(SC)(H)	120.5715	0.582	2	120.5715	0.339	2	120.5715	0.339	2	118.6720	10.994	3	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C[6a]-3:H-1:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C)	C(CC[6a]N[5a])(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C(CC[6a]N[5a])(C[6a]C[6a]2)(H)	122.9080	0.000	1	122.9080	0.000	1	122.9080	0.000	1	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:N-3:O-1:	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC)	C(CN[5a]C)(NHH)(O)	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC){1|H<1>,1|N<3>,4|C<3>}	C(CN[5a]C)(NHH)(O)	117.1540	0.000	1	117.1540	0.000	1	117.1540	0.000	1	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC){1|H<1>,1|N<3>,4|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(H)	123.8050	0.000	1	123.8050	0.000	1	123.8050	0.000	1	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	112.3010	0.000	1	112.3010	0.000	1	113.8715	4.933	2	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	115.4420	0.000	1	115.4420	0.000	1	113.8715	4.933	2	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]2)(CCH)(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(CN[5a]C)(COO)(H)	C(N[5a]C[5a]2)(CCH)(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C(CN[5a]C)(COO)(H)	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	120.4360	0.000	1	120.4360	0.000	1	120.4360	0.000	1	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(C[6a]C[6a,6a]2)(CN[5a]C)(H)	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C(C[6a]C[6a,6a]2)(CN[5a]C)(H)	120.8808	1.074	4	120.8808	1.154	4	120.8808	1.154	4	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	114.6540	0.000	1	114.6540	0.000	1	115.1162	1.178	5	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(O)	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C(C[6a]C[6a]2)(CN[5a]C)(O)	115.2318	1.217	4	115.2318	1.481	4	115.1162	1.178	5	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:H-1:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C)	C(CC[6a]N[5a])(NHS)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	C(CC[6a]N[5a])(NHS)(H)	117.9370	0.447	2	117.9370	0.200	2	117.9370	0.200	2	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	N[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C(N[6a]C[6a,6a]C[6a])(CC[6a]N[5a])(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){2|C<3>,2|H<1>}	C(N[6a]C[6a,6a]C[6a])(CC[6a]N[5a])(H)	120.5980	0.000	1	120.5980	0.000	1	120.5980	0.000	1	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C)	C(C[6a]C[6a]2)(CN[5a]2)(H)	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]2)(H)	122.7280	0.000	1	122.7280	0.000	1	122.7280	0.000	1	118.6233	11.836	20	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C(CC[6a]O)2(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,2|C<3>}	C(CC[6a]O)2(CN[5a]C)	121.9270	0.000	1	121.9270	0.000	1	121.9270	0.000	1	120.1046	3.657	5	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C(C[6a]C[6a]2)2(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)2(CN[5a]C)	122.0250	0.000	1	122.0250	0.000	1	122.0250	0.000	1	120.1046	3.657	5	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C[6a]-3:C[6a]-3:	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C)	C(CC[6a]N[5a])(C[6a]C[6a]2)2	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	C(CC[6a]N[5a])(C[6a]C[6a]2)2	119.5580	0.025	2	119.5580	0.001	2	119.5580	0.001	2	120.1046	3.657	5	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:C[6a]-3:N-3:	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C)	C(CC[6a]N[5a])(C[6a]C[6a]2)(NHH)	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	C(CC[6a]N[5a])(C[6a]C[6a]2)(NHH)	117.4550	0.000	1	117.4550	0.000	1	117.4550	0.000	1	120.1046	3.657	5	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:S-4:H-1:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C(CC[6a]N[5a])(SC[6a]OO)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C(CC[6a]N[5a])(SC[6a]OO)(H)	120.8620	0.000	1	120.8620	0.000	1	120.8620	0.000	1	120.8620	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:3:	3:3:3:	3:4:2:	N[5a]-3:C[6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-2:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C(CC[6a]N[5a])(CH3)(CN)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C(CC[6a]N[5a])(CH3)(CN)	117.7540	0.414	2	117.7540	0.172	2	117.7540	0.172	2	117.7540	0.172	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:4:	3:2:3:	3:3:1:	N[5a]-3:C-3:C-4:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C)(H)	116.7670	0.044	2	116.7670	0.002	2	116.7670	0.002	2	116.7670	0.002	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:3:4:	3:2:3:	3:3:2:	N[5a]-3:C-3:C-4:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:O-2:	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[6a]C[6a]2)(CN[5a]C)(OC)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[6a]C[6a]2)(CN[5a]C)(OC)	119.7070	0.000	1	119.7070	0.000	1	119.7070	0.000	1	119.7070	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:2:3:	3:1:1:	N[5a]-3:C-4:C-3:	C[5a,6]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCC)	C(CN[5a]C)(H)2	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCC){1|C<3>,1|C<4>,2|H<1>}	C(CN[5a]C)(H)2	121.1240	0.000	1	121.1240	0.000	1	121.1240	0.000	1	120.9270	1.973	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:2:3:	3:1:1:	N[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	C(CN[5a]C)(H)2	118.8850	0.000	1	118.8850	0.000	1	120.8613	2.933	3	120.9270	1.973	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:2:3:	3:1:1:	N[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCC)	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCC){1|H<1>,3|C<3>}	C(CN[5a]C)(H)2	121.8495	0.090	2	121.8495	0.008	2	120.8613	2.933	3	120.9270	1.973	4	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:2:3:	4:3:1:	N[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5]-4:C-3:H-1:	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C(C[5]C[5]2Fe)(CN[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C(C[5]C[5]2Fe)(CN[5a]C)(H)	121.0320	0.000	1	121.0320	0.000	1	121.0320	0.000	1	121.0320	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:3:3:	3:1:1:	N[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C(CN[5a]C)(H)2	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CN[5a]C)(H)2	118.8195	0.272	2	119.0480	0.194	3	119.0480	0.194	3	119.0480	0.194	3	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:3:3:	3:1:1:	N[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C(CN[5a]C)(H)2	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){2|C<3>,2|H<1>}	C(CN[5a]C)(H)2	119.5050	0.000	1	119.0480	0.194	3	119.0480	0.194	3	119.0480	0.194	3	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:3:3:	3:4:1:	N[5a]-3:C-4:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(CCCH)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C(CN[5a]C)(CCCH)(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C(CN[5a]C)(CCCH)(H)	119.2380	0.000	1	119.2380	0.000	1	119.2380	0.000	1	119.2495	0.000	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:3:3:	3:4:1:	N[5a]-3:C[3]-4:C-3:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C)	C(CN[5a]C[3])(CCCH)(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C){1|H<1>}	C(CN[5a]C[3])(CCCH)(H)	119.2610	0.000	1	119.2610	0.000	1	119.2610	0.000	1	119.2495	0.000	2	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP2	C	N[5a]	C	3:4:3:	3:3:3:	3:4:4:	N[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC)	C(CN[5a]C)(CH3)2	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC){1|C<4>,1|H<1>,3|C<3>}	C(CN[5a]C)(CH3)2	120.5740	0.000	1	120.5740	0.000	1	120.5740	0.000	1	120.5740	0.000	1	120.0486	16.638	187	120.0486	16.638	187
930	813	930	0:SP2_SP2_SP3	C	N[5a]	C	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a,6a]O[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CCH)	C(CN[5a]H)(CCO)(H)	C(N[5a]C[5a,6a]O[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CCH){1|O<1>,2|C<3>}	C(CN[5a]H)(CCO)(H)	124.7120	0.000	1	124.7120	0.000	1	124.7120	0.000	1	124.7120	0.000	1	119.3872	15.146	4	119.3872	15.146	4
930	813	930	0:SP2_SP2_SP3	C	N[5a]	C	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CHH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C(CN[5a]O)(H)2	C(N[5a]C[5a]N[5a])(CHH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	C(CN[5a]O)(H)2	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	119.3872	15.146	4	119.3872	15.146	4
930	813	930	0:SP2_SP2_SP3	C	N[5a]	C	3:4:3:	3:3:3:	3:1:1:	N[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	C(CN[5a]C)(H)2	118.7880	0.000	1	118.7880	0.000	1	118.7400	0.005	2	118.7400	0.005	2	119.3872	15.146	4	119.3872	15.146	4
930	813	930	0:SP2_SP2_SP3	C	N[5a]	C	3:4:3:	3:3:3:	3:1:1:	N[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	C(CN[5a]C)(H)2	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	C(CN[5a]C)(H)2	118.6920	0.000	1	118.6920	0.000	1	118.7400	0.005	2	118.7400	0.005	2	119.3872	15.146	4	119.3872	15.146	4
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:1:	3:3:3:	3:3:	N[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CN[5a]H)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CN[5a]H)	121.7360	0.000	1	121.7360	0.000	1	121.7360	0.000	1	118.1590	25.590	2	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:1:	3:3:3:	3:3:	N[5a]-3:N-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a])(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	N(C[6a]C[6a]2)(CN[5a]O)	C(N[5a]C[5a]2)(NC[6a])(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CN[5a]O)	114.5820	0.000	1	114.5820	0.000	1	114.5820	0.000	1	118.1590	25.590	2	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:2:	3:2:3:	3:1:	N[5a]-3:N-2:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(N[5a]C[5a]N[5a])(NC)(NH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(H)	C(N[5a]C[5a]N[5a])(NC)(NH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)(H)	122.5115	0.226	2	122.5115	0.051	2	122.5115	0.051	2	122.5115	0.051	2	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:2:	3:2:3:	3:3:	N[5a]-3:N-2:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NC)(NH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)2	C(N[5a]C[5a]N[5a])(NC)(NH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)2	109.4245	0.202	2	109.4245	0.041	2	109.4245	0.041	2	109.4245	0.041	2	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:4:	3:2:3:	3:3:	N[5a]-3:N-2:C-4:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCN)	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCN){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CN[5a]C)	116.9310	0.000	1	116.9310	0.000	1	116.9310	0.000	1	116.9310	0.000	1	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:4:	3:3:3:	3:3:	N[5a]-3:N-2:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CN[5a]C)	122.1490	0.000	1	122.1490	0.000	1	122.1490	0.000	1	119.8050	10.989	2	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:4:	3:3:3:	3:3:	N[5a]-3:N-2:C-4:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a])(CHHO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a]2)(NC[6a])(CHHO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	N(C[6a]C[6a]2)(CN[5a]C)	117.4610	0.000	1	117.4610	0.000	1	117.4610	0.000	1	119.8050	10.989	2	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:2:4:	3:3:3:	4:3:	N[5a]-3:N-2:C-4:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a]2)(NC[6])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	N(C[6]C[6]2H)(CN[5a]C)	C(N[5a]C[5a]2)(NC[6])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	N(C[6]C[6]2H)(CN[5a]C)	115.1940	0.000	1	115.1940	0.000	1	115.1940	0.000	1	115.1940	0.000	1	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:2:	N[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(N[5a]C[5a]N[5a])(CHN)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN)	N(CN[5a]C)(OH)	C(N[5a]C[5a]N[5a])(CHN)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	N(CN[5a]C)(OH)	123.4850	0.000	1	123.4850	0.000	1	123.7865	0.064	4	120.8708	20.515	6	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:2:	N[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(N[5a]C[5a]N[5a])(CNO)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN)	N(CN[5a]C)(OH)	C(N[5a]C[5a]N[5a])(CNO)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	N(CN[5a]C)(OH)	123.8870	0.186	3	123.8870	0.035	3	123.7865	0.064	4	120.8708	20.515	6	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:2:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:N-2:	C(N[5a]C[5a,6a]N[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNN)	N(CN[5a]N)(NC)	C(N[5a]C[5a,6a]N[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNN){2|C<3>,2|H<1>}	N(CN[5a]N)(NC)	114.6100	0.000	1	114.6100	0.000	1	114.6100	0.000	1	120.8708	20.515	6	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:2:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-2:	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	N(CN[5a]N)(CN)	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){1|C<4>}	N(CN[5a]N)(CN)	115.4690	0.000	1	115.4690	0.000	1	115.4690	0.000	1	120.8708	20.515	6	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NCH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(CCO)	C(N[5a]C[5a]N[5a])(NCH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)(CCO)	117.7520	0.000	1	117.7520	0.000	1	113.4391	2.914	16	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NCuH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)2	C(N[5a]C[5a]N[5a])(NCuH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)2	112.3860	0.112	2	112.3860	0.012	2	113.4391	2.914	16	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(CNN)	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)(CNN)	115.7440	0.000	1	115.7440	0.000	1	113.4391	2.914	16	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)2	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)2	114.8475	0.268	2	114.8475	0.072	2	113.4391	2.914	16	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NNiH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)2	C(N[5a]C[5a]N[5a])(NNiH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)2	112.3555	0.723	6	112.3555	0.522	6	113.4391	2.914	16	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NPtH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CC[6a]N)(CN[5a]N)	C(N[5a]C[5a]N[5a])(NPtH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CC[6a]N)(CN[5a]N)	112.9090	1.662	2	112.9090	2.761	2	113.4391	2.914	16	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(NPtH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(CCN)	C(N[5a]C[5a]N[5a])(NPtH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)(CCN)	113.5560	0.721	2	113.5560	0.520	2	113.4391	2.914	16	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:	C(N[5a]C[5a]N[5a])(NC[6a]H)(NC[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN)	N(C[5a]C[5a,6a]C[5a])(CN[5a]N)	C(N[5a]C[5a]N[5a])(NC[6a]H)(NC[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN){1|H<1>}	N(C[5a]C[5a,6a]C[5a])(CN[5a]N)	115.1220	0.000	1	115.1220	0.000	1	115.1220	0.000	1	113.5381	2.898	17	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	N(CN[5a]C)(NC[6a]H)	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|H<1>,2|C<3>}	N(CN[5a]C)(NC[6a]H)	124.0235	0.616	2	124.0235	0.379	2	124.0235	0.379	2	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN)	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CN[5a]C)	121.0930	0.000	1	121.0930	0.000	1	121.0930	0.000	1	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:C-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-3:	C(N[5a]C[5a]2)(CClH)(NC)	N[5a](C[5a]C[5a]H)2(CCN)	N(CC[6a]2)(CN[5a]C)	C(N[5a]C[5a]2)(CClH)(NC)	N[5a](C[5a]C[5a]H)2(CCN){2|H<1>}	N(CC[6a]2)(CN[5a]C)	113.2425	0.948	2	113.2425	0.899	2	113.2425	0.899	2	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN)	N(CC[6a]O)(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN){1|H<1>,2|C<3>}	N(CC[6a]O)(CN[5a]N)	115.8110	0.000	1	115.8110	0.000	1	115.8110	0.000	1	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	N(CN[5a]N)(NHH)	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	N(CN[5a]N)(NHH)	115.6000	0.000	1	115.6000	0.000	1	115.6000	0.000	1	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN)	N(C[6a]C[6a]2)(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN){1|C<4>,5|C<3>}	N(C[6a]C[6a]2)(CN[5a]N)	125.4305	0.501	2	125.4305	0.251	2	124.9960	0.692	3	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CN[5a]N)	124.1270	0.000	1	124.1270	0.000	1	124.9960	0.692	3	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	N(C[6a]C[6a]2)(CN[5a]N)	124.7700	0.000	1	124.7700	0.000	1	124.9797	1.012	4	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	N(C[6a]C[6a]2)(CN[5a]N)	124.5220	0.000	1	124.5220	0.000	1	124.9797	1.012	4	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	N(C[6a]C[6a]2)(CN[5a]N)	125.3135	1.600	2	125.3135	2.561	2	124.9797	1.012	4	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:N[6]-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N)	N(C[6a]C[6a]2)(CN[5a]N[6])	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N){2|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CN[5a]N[6])	125.7750	0.000	1	125.7750	0.000	1	125.7750	0.000	1	121.8479	23.122	15	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:4:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	N(CN[5a]N)(CCCH)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	N(CN[5a]N)(CCCH)	124.7110	0.000	1	124.7110	0.000	1	124.9429	0.551	7	124.9429	0.551	7	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:4:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	N(CN[5a]N)(CCCH)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	N(CN[5a]N)(CCCH)	125.9300	0.346	2	125.9300	0.120	2	124.9429	0.551	7	124.9429	0.551	7	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:4:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	N(CN[5a]N)(CCCH)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	N(CN[5a]N)(CCCH)	124.5072	0.376	4	124.5072	0.142	4	124.9429	0.551	7	124.9429	0.551	7	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	N(C[6]C[6]2H)(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CN[5a]N)	124.6690	0.000	1	124.6690	0.000	1	124.6100	0.007	2	124.5854	0.180	8	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	N(C[6]C[6]2H)(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CN[5a]N)	124.5510	0.000	1	124.5510	0.000	1	124.6100	0.007	2	124.5854	0.180	8	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	N(C[6]C[6]2H)(CN[5a]N)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	N(C[6]C[6]2H)(CN[5a]N)	124.9393	0.412	3	124.9393	0.169	3	124.5772	0.250	6	124.5854	0.180	8	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	N(C[6]C[6]2H)(CN[5a]N)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	N(C[6]C[6]2H)(CN[5a]N)	124.2180	0.000	1	124.2180	0.000	1	124.5772	0.250	6	124.5854	0.180	8	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN)	N(C[6]C[6]2H)(CN[5a]N)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN){1|H<1>}	N(C[6]C[6]2H)(CN[5a]N)	123.9660	0.000	1	123.9660	0.000	1	124.5772	0.250	6	124.5854	0.180	8	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	N(C[6]C[6]2H)(CN[5a]N)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	N(C[6]C[6]2H)(CN[5a]N)	124.4610	0.000	1	124.4610	0.000	1	124.5772	0.250	6	124.5854	0.180	8	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP2	C	N[5a]	N	3:4:2:	3:3:3:	4:3:	N[5a]-3:C-4:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	N(CC[6a]HH)(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){2|H<1>,4|C<3>}	N(CC[6a]HH)(CN[5a]C)	126.8080	0.000	1	126.8080	0.000	1	126.8080	0.000	1	126.8080	0.000	1	119.5798	30.626	64	119.5798	30.626	64
930	813	941	0:SP2_SP2_SP3	C	N[5a]	N	3:2:4:	3:3:3:	3:3:	N[5a]-3:N-2:C-4:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){1|H<1>,5|C<3>}	N(C[6a]C[6a]2)(CN[5a]C)	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:1:1:	3:2:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHH)	H(CN[5a]H)	C(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHH){1|C<3>}	H(CN[5a]H)	110.7450	0.023	2	110.7450	0.001	2	110.7450	0.001	2	110.7450	0.001	2	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5,5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH)	H(CN[5a]H)	C(N[5a]C[5a,6a]C[5,5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH){1|H<1>,3|C<3>,3|C<4>}	H(CN[5a]H)	108.5570	3.721	2	108.5570	13.844	2	108.5570	13.844	2	110.6857	23.106	13	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH)	H(CN[5a]H)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH){1|Cd<4>,1|O<1>}	H(CN[5a]H)	107.6365	4.724	2	107.6365	22.318	2	108.5875	10.205	8	110.6857	23.106	13	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH)	H(CN[5a]H)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH){1|H<1>}	H(CN[5a]H)	109.0793	2.341	4	109.0793	5.482	4	108.5875	10.205	8	110.6857	23.106	13	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH)	H(CN[5a]H)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH){1|H<1>}	H(CN[5a]H)	108.5550	5.467	2	108.5550	29.892	2	108.5875	10.205	8	110.6857	23.106	13	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO)	H(CN[5a]O)	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|H<1>,5|C<3>}	H(CN[5a]O)	117.9710	0.000	1	117.9710	0.000	1	117.7000	0.055	3	110.6857	23.106	13	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:1:1:	3:3:3:	3:	N[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO)	H(CN[5a]O)	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO){2|H<1>,4|C<3>}	H(CN[5a]O)	117.5645	0.006	2	117.5645	0.000	2	117.7000	0.055	3	110.6857	23.106	13	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:2:1:	2:2:3:	3:	N[5a]-3:C-2:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(N[5a]N[5a]2)(CC)(H)	N[5a](N[5a]C[5a,6a])2(CCH)	H(CN[5a]C)	C(N[5a]N[5a]2)(CC)(H)	N[5a](N[5a]C[5a,6a])2(CCH){2|C<3>}	H(CN[5a]C)	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:2:1:	3:2:3:	3:	N[5a]-3:C-2:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){1|H<1>,2|C<3>}	H(CN[5a]C)	118.1850	0.000	1	118.1850	0.000	1	118.1850	0.000	1	118.1850	0.000	1	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:2:1:	3:3:3:	3:	N[5a]-3:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	H(CN[5a]C)	113.0250	0.000	1	113.0250	0.000	1	115.3485	10.797	2	116.6167	10.223	3	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:2:1:	3:3:3:	3:	N[5a]-3:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(CN[5a]C)	117.6720	0.000	1	117.6720	0.000	1	115.3485	10.797	2	116.6167	10.223	3	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:2:1:	3:3:3:	3:	N[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN)	H(CN[5a]N)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN){2|C<3>,2|H<1>}	H(CN[5a]N)	119.1530	0.000	1	119.1530	0.000	1	119.1530	0.000	1	116.6167	10.223	3	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]S[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]S[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,1|O<1>,2|C<3>}	H(CN[5a]C)	115.9640	0.000	1	115.9640	0.000	1	115.9640	0.000	1	117.6447	0.995	6	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(CN[5a]C)	117.7400	0.000	1	117.7400	0.000	1	117.9808	0.396	5	117.6447	0.995	6	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	H(CN[5a]C)	117.5280	0.000	1	117.5280	0.000	1	117.9808	0.396	5	117.6447	0.995	6	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CC[6a]H)(H)	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a]N[5a])(CC[6a]H)(H)	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCH){2|C<4>}	H(CN[5a]C)	118.9830	0.000	1	118.9830	0.000	1	117.9808	0.396	5	117.6447	0.995	6	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CHH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a]N[5a])(CHH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CN[5a]C)	117.4590	0.000	1	117.4590	0.000	1	117.9808	0.396	5	117.6447	0.995	6	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CN[5a]C)	118.1940	0.000	1	118.1940	0.000	1	117.9808	0.396	5	117.6447	0.995	6	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]N[5a])	118.6605	0.083	2	118.6605	0.007	2	118.6605	0.007	2	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(CB[5]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]2)(CB[5]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	H(CN[5a]C)	114.0480	2.338	3	114.0480	5.468	3	115.1518	5.561	12	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]2)(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	H(CN[5a]C)	114.9710	0.485	2	114.9710	0.235	2	115.1518	5.561	12	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(CC[6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]2)(CC[6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	H(CN[5a]C)	115.7992	2.957	6	115.7992	8.744	6	115.1518	5.561	12	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(CHI)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]2)(CHI)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	H(CN[5a]C)	114.9410	0.000	1	114.9410	0.000	1	115.1518	5.561	12	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	H(CN[5a]C)	118.4440	0.000	1	118.4440	0.000	1	116.8373	1.145	6	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	H(CN[5a]C)	117.0505	0.407	2	117.0505	0.165	2	116.8373	1.145	6	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CN[5a]C)	115.1870	0.000	1	115.1870	0.000	1	116.8373	1.145	6	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	H(CN[5a]C)	116.8570	0.000	1	116.8570	0.000	1	116.8373	1.145	6	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){2|C<3>,2|H<1>}	H(CN[5a]C)	116.4350	0.000	1	116.4350	0.000	1	116.8373	1.145	6	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CCH)(H)	N[5a](C[5a]C[5a]H)2(CCH)	H(CN[5a]C)	C(N[5a]C[5a]2)(CCH)(H)	N[5a](C[5a]C[5a]H)2(CCH){2|H<1>}	H(CN[5a]C)	117.1750	0.228	2	117.1750	0.052	2	117.8010	0.530	9	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CCO)(H)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH)	H(CN[5a]C)	C(N[5a]C[5a]2)(CCO)(H)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH){1|Br<1>,1|Cl<1>}	H(CN[5a]C)	119.5140	0.000	1	119.5140	0.000	1	117.8010	0.530	9	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	H(CN[5a]C)	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|H<1>}	H(CN[5a]C)	117.4993	0.184	3	117.4993	0.034	3	117.8010	0.530	9	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH)	H(CN[5a]C)	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH){1|H<1>}	H(CN[5a]C)	117.9490	0.174	3	117.9490	0.030	3	117.8010	0.530	9	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H)	H(CN[5a]C[5])	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(CN[5a]C[5])	117.1570	0.000	1	117.1570	0.000	1	117.1570	0.000	1	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CC[5a]H)	H(CC[5a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CC[5a]H){1|H<1>,3|C<3>}	H(CC[5a]N[5a])	117.6850	0.000	1	117.6850	0.000	1	117.6850	0.000	1	116.6199	3.986	31	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	4:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	B[5a]-4:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[5a]H)	H(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[5a]H){1|C<3>}	H(CC[5a]N[5a])	116.4540	0.658	3	116.4540	0.434	3	116.4540	0.434	3	116.1131	2.187	9	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	4:2:3:	3:	N[5a]-3:C-3:H-1:	B[5a]-4:N[5a]-2:C-3:	C-3:	C(N[5a]B[5a]N[5a])(CCH)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CCH)	H(CN[5a]C)	C(N[5a]B[5a]N[5a])(CCH)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CCH){1|C<3>}	H(CN[5a]C)	118.1815	0.240	2	118.1815	0.057	2	118.1815	0.057	2	116.1131	2.187	9	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:3:1:	4:2:3:	3:	N[5a]-3:C[6a]-3:H-1:	B[5a]-4:N[5a]-2:C-3:	C-3:	C(N[5a]B[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[6a]H)	H(CC[6a]N[5a])	C(N[5a]B[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](B[5a]O[5a]FF)(N[5a]C[5a])(CC[6a]H){1|C<3>}	H(CC[6a]N[5a])	114.8233	0.580	4	114.8233	0.337	4	114.8233	0.337	4	116.1131	2.187	9	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP2	C	N[5a]	H	3:4:1:	3:3:3:	3:	N[5a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH)	H(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH){1|C<3>}	H(CN[5a]C)	112.3100	0.000	1	112.3100	0.000	1	112.3100	0.000	1	112.3100	0.000	1	115.2453	13.239	67	115.2453	13.239	67
930	813	951	0:SP2_SP-NON_SP3	C	N[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]O[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CCH)	H(CN[5a]C)	C(N[5a]C[5a,6a]O[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CCH){1|O<1>,2|C<3>}	H(CN[5a]C)	117.6470	0.000	1	117.6470	0.000	1	117.6470	0.000	1	117.6470	0.000	1	117.6470	0.000	1	117.6470	0.000	1
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:1:1:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNO)	N(CN[5a]O)(H)2	C(N[5a]C[5a]N[5a])(NHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(CN[5a]O)(H)2	114.0840	0.000	1	114.0840	0.000	1	114.0840	0.000	1	114.2463	0.217	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:1:1:	N[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNS)	N(CN[5a]S)(H)2	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNS){1|C<4>,1|H<1>}	N(CN[5a]S)(H)2	114.3275	0.629	2	114.3275	0.395	2	114.3275	0.395	2	114.2463	0.217	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:2:1:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:O-2:H-1:	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	N(CN[5a]O)(OC)(H)	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|H<1>,2|C<3>}	N(CN[5a]O)(OC)(H)	113.3285	0.429	2	113.3285	0.184	2	113.3285	0.184	2	113.3285	0.184	2	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CN[5a]O)(H)	113.0210	0.000	1	113.0210	0.000	1	113.0210	0.000	1	112.4996	0.499	9	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:H-1:	C(N[5a]C[5a]N[5a])(NHN)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	N(CN[5a]O)(NCH)(H)	C(N[5a]C[5a]N[5a])(NHN)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(CN[5a]O)(NCH)(H)	112.5162	0.762	5	112.5162	0.581	5	112.5162	0.581	5	112.4996	0.499	9	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CN[5a]O)(H)	111.3770	0.000	1	112.0655	0.948	2	112.0655	0.948	2	112.4996	0.499	9	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CN[5a]O)(H)	112.7540	0.000	1	112.0655	0.948	2	112.0655	0.948	2	112.4996	0.499	9	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:3:1:	N[5a]-3:N-3:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNS)	N(C[6a]C[6a]2)(CN[5a]S)(H)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNS){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CN[5a]S)(H)	112.7630	0.000	1	112.7630	0.000	1	112.7630	0.000	1	112.4996	0.499	9	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:4:1:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]N[5a])(NCH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO)	N(CN[5a]O)(CC3)(H)	C(N[5a]C[5a]N[5a])(NCH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO){1|C<4>,1|N<3>}	N(CN[5a]O)(CC3)(H)	112.2690	0.237	3	112.2690	0.056	3	112.2690	0.056	3	112.2690	0.056	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	3:4:4:	N[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:C-4:	C(N[5a]C[5a]N[5a])(NCC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNO)	N(CN[5a]O)(CCHH)2	C(N[5a]C[5a]N[5a])(NCC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNO){1|S<4>}	N(CN[5a]O)(CCHH)2	116.9490	0.000	1	116.9490	0.000	1	116.9490	0.000	1	116.9490	0.000	1	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:2:3:	4:3:4:	N[5a]-3:N-3:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-4:C-3:C-4:	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNS)	N(CC[5]HH)(CN[5a]S)(CCHH)	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNS){1|H<1>,2|C<3>}	N(CC[5]HH)(CN[5a]S)(CCHH)	115.2160	0.000	1	115.2160	0.000	1	115.2160	0.000	1	115.2160	0.000	1	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	N(CN[5a]O)(H)2	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	N(CN[5a]O)(H)2	116.3400	0.000	1	116.3400	0.000	1	115.7845	0.617	2	114.8610	1.343	4	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO)	N(CN[5a]O)(H)2	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO){1|H<1>,3|C<3>}	N(CN[5a]O)(H)2	115.2290	0.000	1	115.2290	0.000	1	115.7845	0.617	2	114.8610	1.343	4	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	N(CN[5a]S)(H)2	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	N(CN[5a]S)(H)2	113.9370	0.000	1	113.9375	0.000	2	113.9375	0.000	2	114.8610	1.343	4	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:1:1:	N[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	N(CN[5a]S)(H)2	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){2|C<4>}	N(CN[5a]S)(H)2	113.9380	0.000	1	113.9375	0.000	2	113.9375	0.000	2	114.8610	1.343	4	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:2:1:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:H-1:	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO)	N(CN[5a]O)(OC)(H)	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO){2|C<3>,2|H<1>}	N(CN[5a]O)(OC)(H)	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	N(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CN[5a]O)(H)	114.0650	0.117	2	114.0650	0.014	2	113.4898	0.362	5	113.7406	0.912	7	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO)	N(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CN[5a]O)(H)	113.1063	0.407	3	113.1063	0.166	3	113.4898	0.362	5	113.7406	0.912	7	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	N(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CN[5a]O)(H)	115.5770	0.000	1	115.5770	0.000	1	114.3675	2.926	2	113.7406	0.912	7	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO)	N(C[6a]C[6a]2)(CN[5a]O)(H)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO){2|C<3>}	N(C[6a]C[6a]2)(CN[5a]O)(H)	113.1580	0.000	1	113.1580	0.000	1	114.3675	2.926	2	113.7406	0.912	7	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:4:1:	N[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(NCH)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO)	N(CN[5a]O)(CH3)(H)	C(N[5a]C[5a]2)(NCH)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO){1|H<1>}	N(CN[5a]O)(CH3)(H)	116.1370	0.000	1	116.1370	0.000	1	116.1370	0.000	1	116.1370	0.000	1	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:4:4:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO)	N(CN[5a]O)(CH3)2	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO){1|H<1>,5|C<3>}	N(CN[5a]O)(CH3)2	115.0180	0.000	1	115.0180	0.000	1	115.2870	0.145	2	115.2870	0.145	2	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	3:4:4:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO)	N(CN[5a]O)(CH3)2	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO){2|C<3>,2|H<1>}	N(CN[5a]O)(CH3)2	115.5560	0.000	1	115.5560	0.000	1	115.2870	0.145	2	115.2870	0.145	2	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:1:	3:3:3:	4:3:1:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-4:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO)	N(CC[6a]HH)(CN[5a]O)(H)	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO){2|C<3>,2|H<1>}	N(CC[6a]HH)(CN[5a]O)(H)	115.6350	0.000	1	115.6350	0.000	1	115.6350	0.000	1	115.6350	0.000	1	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:1:1:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a,6a]N[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNN)	N(CN[5a]N)(H)2	C(N[5a]C[5a,6a]N[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNN){2|C<3>,2|H<1>}	N(CN[5a]N)(H)2	116.1620	0.000	1	116.1620	0.000	1	116.1620	0.000	1	115.8398	0.226	5	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:1:1:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(H)2	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)(H)2	115.7643	0.622	3	115.7643	0.387	3	115.7592	0.258	4	115.8398	0.226	5	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:1:1:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	N(CN[5a]N)(H)2	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){1|C<4>}	N(CN[5a]N)(H)2	115.7440	0.000	1	115.7440	0.000	1	115.7592	0.258	4	115.8398	0.226	5	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(NCH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(COO)(H)	C(N[5a]C[5a]N[5a])(NCH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	N(CN[5a]N)(COO)(H)	113.5520	0.000	1	113.5520	0.000	1	113.5520	0.000	1	112.6240	1.722	2	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:2:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]N[5a])(NC[6a]H)(NC[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN)	N(C[6a]C[6a]2)(CN[5a]N)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(NC[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN){1|H<1>}	N(C[6a]C[6a]2)(CN[5a]N)(H)	111.6960	0.000	1	111.6960	0.000	1	111.6960	0.000	1	112.6240	1.722	2	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:1:1:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	N(CN[5a]N)(H)2	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	N(CN[5a]N)(H)2	115.3770	0.000	1	115.3770	0.000	1	115.3770	0.000	1	116.8140	2.439	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:1:1:	N[5a]-3:N-3:S-2:	N[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(SRu)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS)	N(CN[5a]S)(H)2	C(N[5a]C[5a]N[5a])(NHH)(SRu)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS){1|C<3>,1|H<1>}	N(CN[5a]S)(H)2	116.5890	0.000	1	117.5325	1.780	2	117.5325	1.780	2	116.8140	2.439	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:1:1:	N[5a]-3:N-3:S-2:	N[5a]-3:C[5a]-3:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)(SRu)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS)	N(CN[5a]S)(H)2	C(N[5a]C[5a]N[5a])(NHH)(SRu)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS){1|C<4>,1|H<1>}	N(CN[5a]S)(H)2	118.4760	0.000	1	117.5325	1.780	2	117.5325	1.780	2	116.8140	2.439	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CN[5a]N)(H)	116.8790	0.000	1	116.8790	0.000	1	111.9725	10.722	4	110.9430	6.040	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN)	N(C[6a]C[6a]2)(CN[5a]N)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN){1|C<4>,5|C<3>}	N(C[6a]C[6a]2)(CN[5a]N)(H)	110.2685	0.197	2	110.2685	0.039	2	111.9725	10.722	4	110.9430	6.040	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CN[5a]N)(H)	110.4740	0.000	1	110.4740	0.000	1	111.9725	10.722	4	110.9430	6.040	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)(H)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	N(C[6a]C[6a]2)(CN[5a]N)(H)	110.4950	0.000	1	110.4950	0.000	1	109.9135	0.545	4	110.9430	6.040	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)(H)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	N(C[6a]C[6a]2)(CN[5a]N)(H)	109.8110	0.000	1	109.8110	0.000	1	109.9135	0.545	4	110.9430	6.040	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	N(C[6a]C[6a]2)(CN[5a]N)(H)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	N(C[6a]C[6a]2)(CN[5a]N)(H)	109.6740	1.082	2	109.6740	1.170	2	109.9135	0.545	4	110.9430	6.040	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:4:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	N(CN[5a]N)(CCCH)(H)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	N(CN[5a]N)(CCCH)(H)	112.1040	0.000	1	112.1040	0.000	1	110.9593	1.158	3	110.9593	1.158	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	3:4:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	N(CN[5a]N)(CCCH)(H)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	N(CN[5a]N)(CCCH)(H)	110.3870	0.593	2	110.3870	0.351	2	110.9593	1.158	3	110.9593	1.158	3	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:1:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	N(C[6]C[6]2H)(CN[5a]N)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CN[5a]N)(H)	110.4320	0.000	1	110.4320	0.000	1	110.9725	0.584	2	111.4495	0.337	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:1:	N[5a]-3:N-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	N(C[6]C[6]2H)(CN[5a]N)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	N(C[6]C[6]2H)(CN[5a]N)(H)	111.5130	0.000	1	111.5130	0.000	1	110.9725	0.584	2	111.4495	0.337	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	N(C[6]C[6]2H)(CN[5a]N)(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	N(C[6]C[6]2H)(CN[5a]N)(H)	111.5777	0.385	3	111.5777	0.148	3	111.6085	0.234	6	111.4495	0.337	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	N(C[6]C[6]2H)(CN[5a]N)(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	N(C[6]C[6]2H)(CN[5a]N)(H)	112.2060	0.000	1	112.2060	0.000	1	111.6085	0.234	6	111.4495	0.337	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN)	N(C[6]C[6]2H)(CN[5a]N)(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN){1|H<1>}	N(C[6]C[6]2H)(CN[5a]N)(H)	111.7960	0.000	1	111.7960	0.000	1	111.6085	0.234	6	111.4495	0.337	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:2:	3:3:3:	4:3:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:H-1:	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	N(C[6]C[6]2H)(CN[5a]N)(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	N(C[6]C[6]2H)(CN[5a]N)(H)	110.9160	0.000	1	110.9160	0.000	1	111.6085	0.234	6	111.4495	0.337	8	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:3:	2:2:3:	3:1:1:	N[5a]-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-3:	C-3:O-1:O-1:	C(N[5a]N[5a]2)(NOO)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CNN)	N(CN[5a]N)(O)2	C(N[5a]N[5a]2)(NOO)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CNN){1|N<3>}	N(CN[5a]N)(O)2	116.9680	1.042	6	116.9680	1.085	6	116.9680	1.085	6	116.9680	1.085	6	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:H-1:	C(N[5a]C[5a]N[5a])(NHH)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CNN)	N(CN[5a]N)(H)2	C(N[5a]C[5a]N[5a])(NHH)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CNN){2|N<3>}	N(CN[5a]N)(H)2	118.1275	0.938	2	118.1275	0.880	2	118.1275	0.880	2	117.8902	0.570	14	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(N[5a]C[5a]N[5a])(NOO)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(O)2	C(N[5a]C[5a]N[5a])(NOO)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){1|H<1>,1|N<3>}	N(CN[5a]N)(O)2	117.8965	0.872	6	117.8965	0.760	6	117.8507	0.581	12	117.8902	0.570	14	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP2	C	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C-3:O-1:O-1:	C(N[5a]C[5a]N[5a])(NOO)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN)	N(CN[5a]N)(O)2	C(N[5a]C[5a]N[5a])(NOO)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN){1|N<3>}	N(CN[5a]N)(O)2	117.8048	0.717	6	117.8048	0.513	6	117.8507	0.581	12	117.8902	0.570	14	114.3041	7.137	84	114.3041	7.137	84
930	813	956	0:SP2_SP2_SP3	C	N[5a]	N	3:3:1:	3:3:3:	3:4:4:	N[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-4:C-4:	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	N(CN[5a]O)(CH3)2	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	N(CN[5a]O)(CH3)2	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	114.7250	0.000	1	111.2878	3.754	5	111.2878	3.754	5
930	813	956	0:SP2_SP2_SP3	C	N[5a]	N	3:3:2:	3:3:3:	3:4:1:	N[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	N(CN[5a]N)(CCCH)(H)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	N(CN[5a]N)(CCCH)(H)	110.4285	0.287	4	110.4285	0.082	4	110.4285	0.082	4	110.4285	0.082	4	111.2878	3.754	5	111.2878	3.754	5
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(OC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS)	S(CN[5a]O)	C(N[5a]C[5a,6a]N[5a])(OC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS){1|H<1>,2|C<3>}	S(CN[5a]O)	125.3250	0.000	1	125.3250	0.000	1	124.6195	0.995	2	124.6195	0.995	2	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:2:1:	3:2:3:	3:	N[5a]-3:O-2:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(OC[6a])(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS)	S(CN[5a]O)	C(N[5a]C[5a,6a]N[5a])(OC[6a])(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS){1|H<1>,2|C<3>}	S(CN[5a]O)	123.9140	0.000	1	123.9140	0.000	1	124.6195	0.995	2	124.6195	0.995	2	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:2:1:	3:3:3:	3:	N[5a]-3:O-2:S-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]2)(OC[6])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS)	S(CN[5a]O)	C(N[5a]C[5a]2)(OC[6])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS){1|H<1>}	S(CN[5a]O)	123.3550	0.000	1	123.3550	0.000	1	123.3550	0.000	1	124.5113	1.171	3	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:2:1:	3:3:3:	3:	N[5a]-3:S-2:S-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(SC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	S(CN[5a]S)	C(N[5a]C[5a,6a]2)(SC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	S(CN[5a]S)	124.6790	0.000	1	124.6790	0.000	1	125.0895	0.337	2	124.5113	1.171	3	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:2:1:	3:3:3:	3:	N[5a]-3:S-2:S-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]2)(SS)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	S(CN[5a]S)	C(N[5a]C[5a,6a]2)(SS)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	S(CN[5a]S)	125.5000	0.000	1	125.5000	0.000	1	125.0895	0.337	2	124.5113	1.171	3	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNS)	S(CN[5a]N)	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNS){1|H<1>,2|C<3>}	S(CN[5a]N)	118.2580	0.000	1	118.2580	0.000	1	119.7625	4.527	2	120.5800	6.529	5	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNS)	S(CN[5a]N)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNS){2|C<3>,2|H<1>}	S(CN[5a]N)	121.2670	0.000	1	121.2670	0.000	1	119.7625	4.527	2	120.5800	6.529	5	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:3:1:	3:2:3:	3:	N[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNS)	S(CN[5a]N)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNS){1|C<4>,1|H<1>}	S(CN[5a]N)	122.8755	0.988	2	122.8755	0.976	2	122.8755	0.976	2	120.5800	6.529	5	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:3:1:	3:2:3:	3:	N[5a]-3:N[6]-3:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(N[6]C[6]2)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CN[6]S)	S(CN[5a]N[6])	C(N[5a]C[5a,6a]N[5a])(N[6]C[6]2)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CN[6]S){1|H<1>,2|C<3>}	S(CN[5a]N[6])	117.6240	0.000	1	117.6240	0.000	1	117.6240	0.000	1	120.5800	6.529	5	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	S(CN[5a]N)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	S(CN[5a]N)	121.1160	0.000	1	120.9765	0.039	2	120.9765	0.039	2	120.9765	0.039	2	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:3:1:	3:3:3:	3:	N[5a]-3:N-3:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	S(CN[5a]N)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){2|C<4>}	S(CN[5a]N)	120.8370	0.000	1	120.9765	0.039	2	120.9765	0.039	2	120.9765	0.039	2	122.3266	6.109	13	122.3266	6.109	13
930	813	977	0:SP2_SP-NON_SP2	C	N[5a]	S	3:4:1:	3:2:3:	3:	N[5a]-3:C-4:S-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCS)	S(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCS){1|H<1>,2|C<3>}	S(CN[5a]C)	122.6200	0.000	1	122.6200	0.000	1	122.6200	0.000	1	122.6200	0.000	1	122.3266	6.109	13	122.3266	6.109	13
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:2:1:	2:2:3:	3:3:	N[5a]-3:C-2:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]N[5a]2)(CC)(H)	N[5a](N[5a]C[5a,6a])2(CCH)	C(CN[5a]H)(CHH)	C(N[5a]N[5a]2)(CC)(H)	N[5a](N[5a]C[5a,6a])2(CCH){2|C<3>}	C(CN[5a]H)(CHH)	122.4250	0.000	1	122.4250	0.000	1	122.4250	0.000	1	122.4250	0.000	1	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:2:1:	3:2:3:	3:3:	N[5a]-3:C-2:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a,6a]N[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	C(CC[6a]2)(CN[5a]H)	C(N[5a]C[5a,6a]N[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){1|H<1>,2|C<3>}	C(CC[6a]2)(CN[5a]H)	123.7030	0.000	1	123.7030	0.000	1	123.7030	0.000	1	123.7030	0.000	1	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:2:1:	3:3:3:	3:3:	N[5a]-3:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(CN[5a]H)(CHH)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C(CN[5a]H)(CHH)	126.1990	0.000	1	126.1990	0.000	1	125.3960	1.290	2	125.3960	1.290	2	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:2:1:	3:3:3:	3:3:	N[5a]-3:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH)	C(CN[5a]H)(CHH)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(CN[5a]H)(CHH)	124.5930	0.000	1	124.5930	0.000	1	125.3960	1.290	2	125.3960	1.290	2	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:3:2:	3:2:3:	3:3:	N[5a]-3:C[6a]-3:C-2:	C[5a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C)	C(CC[6a]N[5a])(CC[6a]2)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C){1|H<1>,2|C<3>}	C(CC[6a]N[5a])(CC[6a]2)	118.6240	0.000	1	118.6240	0.000	1	118.6240	0.000	1	118.6240	0.000	1	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5]-3:C-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-1:	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C)	C(CN[5a]C[5])(N)	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C){1|H<1>}	C(CN[5a]C[5])(N)	117.2480	0.570	2	117.2480	0.325	2	117.2480	0.325	2	117.2480	0.325	2	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:3:2:	3:3:3:	3:2:	N[5a]-3:C-3:C-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-2:	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC)	C(CN[5a]C)(CC[6a])	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C(CN[5a]C)(CC[6a])	115.0220	0.000	1	115.0220	0.000	1	115.0220	0.000	1	115.0220	0.000	1	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:4:2:	3:2:3:	3:3:	N[5a]-3:Si-4:C-2:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC)	C(CC[5a]C[6a])(CN[5a]Si)	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC){1|H<1>,2|C<3>}	C(CC[5a]C[6a])(CN[5a]Si)	120.6060	0.099	2	120.6060	0.010	2	119.9097	0.296	6	119.9097	0.296	6	120.3229	9.333	14	120.3229	9.333	14
930	813	983	0:SP2_SP1_SP2	C	N[5a]	C	3:4:2:	3:2:3:	3:3:	N[5a]-3:Si-4:C-2:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:C-3:	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC)	C(CN[5a]Si)(CC[6a]2)	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC){1|H<1>,2|C<3>}	C(CN[5a]Si)(CC[6a]2)	119.5615	0.072	4	119.5615	0.005	4	119.9097	0.296	6	119.9097	0.296	6	120.3229	9.333	14	120.3229	9.333	14
930	818	818	0:SP2_SP2_SP2	C	C[5,6]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5,6]-3:C[5]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]O)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[5,6]O){4|H<1>}	115.2800	0.000	1	115.2800	0.000	1	115.2800	0.000	1	115.2800	0.000	1	121.2305	70.817	2	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5,6]	C[5]	3:3:1:	4:3:3:	4:4:3:	C[5,6]-3:C[5]-3:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5]-4:C[5]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]H)	C[5](C[5]O[5]CC)(C[5]O[5]CO)(CC[5,6]H)	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]O[5]CC)(C[5]O[5]CO)(CC[5,6]H)	127.1810	0.000	1	127.1810	0.000	1	127.1810	0.000	1	127.1810	0.000	1	121.2305	70.817	2	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	2:2:3:	2:2:3:	C[5]-3:C[5]-3:O-1:	N[5]-2:N[5]-2:C-3:	N[5]-2:N[5]-2:C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]N[5])2(CC[5]O)	C[5](N[5]N[5])2(CC[5]O)	C(C[5]N[5]2)2(O)	C[5](N[5]N[5])2(CC[5]O)	C[5](N[5]N[5])2(CC[5]O)	117.9550	0.000	1	117.9550	0.000	1	117.9550	0.000	1	117.9550	0.000	1	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>}	127.0272	2.339	12	127.0272	5.470	12	127.4481	6.108	14	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]O)(N[5]C[5])(CC[5]H)	C[5](C[5]C[5]O)(N[5]C[5])(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]O)(N[5]C[5])(CC[5]H){1|C<3>,1|O<2>}	C[5](C[5]C[5]O)(N[5]C[5])(CC[5]H){1|C<3>,1|O<2>}	131.4490	0.000	1	131.4490	0.000	1	127.4481	6.108	14	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]Si)(N[5]C[5])(CC[5]H)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]Si)(N[5]C[5])(CC[5]H){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]H){1|C<3>,1|H<1>}	128.4970	0.000	1	128.4970	0.000	1	127.4481	6.108	14	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5]-3:Se[5]-2:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]Se[5]C[5])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]H)(Se[5]C[5])(CC[5]H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H)	C(C[5]Se[5]C[5])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]H)(Se[5]C[5])(CC[5]H){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>}	122.6043	0.579	3	122.6043	0.335	3	122.6043	0.335	3	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H)	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H){4|H<1>}	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H){4|H<1>}	124.0130	0.000	1	124.0130	0.000	1	124.0130	0.000	1	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Al)(O[5]C[5,6a])(CC[5]H)	C[5](N[5]C[5,6a]Al)(O[5]C[5,6a])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Al)(O[5]C[5,6a])(CC[5]H){2|C<3>}	C[5](N[5]C[5,6a]Al)(O[5]C[5,6a])(CC[5]H){2|C<3>}	120.3110	1.160	2	120.3110	1.345	2	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Li)(O[5]C[5,6a])(CC[5]H)	C[5](N[5]C[5,6a]Li)(O[5]C[5,6a])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Li)(O[5]C[5,6a])(CC[5]H){2|C<3>}	C[5](N[5]C[5,6a]Li)(O[5]C[5,6a])(CC[5]H){2|C<3>}	121.3450	0.000	1	121.3450	0.000	1	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Mg)(O[5]C[5,6a])(CC[5]H)	C[5](N[5]C[5,6a]Mg)(O[5]C[5,6a])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Mg)(O[5]C[5,6a])(CC[5]H){2|C<3>}	C[5](N[5]C[5,6a]Mg)(O[5]C[5,6a])(CC[5]H){2|C<3>}	123.1938	0.624	6	123.1938	0.389	6	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Ru)(O[5]C[5,6a])(CC[5]H)	C[5](N[5]C[5,6a]Ru)(O[5]C[5,6a])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5,6a]Ru)(O[5]C[5,6a])(CC[5]H){2|C<3>}	C[5](N[5]C[5,6a]Ru)(O[5]C[5,6a])(CC[5]H){2|C<3>}	120.9735	0.005	2	120.9735	0.000	2	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	129.0510	0.000	1	125.5670	24.277	2	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H){4|H<1>}	C[5](N[5]C[5]Ir)(O[5]C[5])(CC[5]H){4|H<1>}	122.0830	0.000	1	125.5670	24.277	2	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H){1|C<4>,3|H<1>}	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H){1|C<4>,3|H<1>}	123.2740	0.000	1	123.2740	0.000	1	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	122.0130	0.000	1	121.8298	0.108	5	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H){1|C<4>,3|H<1>}	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H){1|C<4>,3|H<1>}	121.7840	0.361	4	121.8298	0.108	5	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ru)(O[5]C[5])(CC[5]H)	C[5](N[5]C[5]Ru)(O[5]C[5])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Ru)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	C[5](N[5]C[5]Ru)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	122.0237	0.283	3	122.0237	0.080	3	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]H)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]H)	C(C[5]N[5]O[5])2(H)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	121.9174	0.892	9	121.9174	0.795	9	122.2568	2.552	31	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:S[5]-2:C-3:	N[5]-3:S[5]-2:C-3:	C(C[5]N[5]S[5])2(H)	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(CC[5]H)	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(CC[5]H)	C(C[5]N[5]S[5])2(H)	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(CC[5]H){2|C<3>}	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(CC[5]H){2|C<3>}	123.5370	0.000	1	123.5370	0.000	1	123.5370	0.000	1	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-2:C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]N[5])(CC[5]O)	C[5](N[5]C[5]Fe)(N[5]N[5])(CC[5]O)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]N[5])(CC[5]O){1|H<1>,1|N<2>}	C[5](N[5]C[5]Fe)(N[5]N[5])(CC[5]O){1|H<1>,1|N<2>}	121.3170	0.000	1	121.3170	0.000	1	121.3170	0.000	1	123.7434	8.543	51	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[5]H)	C(C[5]C[5]N[5])(C[5]C[5]2)(H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[5]H){2|C<3>}	128.8600	0.074	2	128.8600	0.005	2	128.8600	0.005	2	127.6673	4.270	3	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H)	C[5](N[5]C[5]H)2(CC[5]H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H){4|H<1>}	C[5](N[5]C[5]H)2(CC[5]H){4|H<1>}	125.2820	0.000	1	125.2820	0.000	1	125.2820	0.000	1	127.6673	4.270	3	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5,5]-3:P[5]-3:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5,5]P[5])(C[5]C[5]N[5])(H)	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(CC[5]H)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]H)	C(C[5]C[5,5]P[5])(C[5]C[5]N[5])(H)	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(CC[5]H){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]H){1|C<3>,1|H<1>}	122.6370	0.445	2	122.6370	0.198	2	122.6370	0.198	2	124.4665	4.548	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5,6a]C[5])(C[5]C[5]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[5]H)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H)	C(C[5]C[5,6a]C[5])(C[5]C[5]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[5]H){1|H<1>,3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>}	126.2960	0.236	2	126.2960	0.056	2	126.2960	0.056	2	124.4665	4.548	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	O[5]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[5]C[5]O[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Pd)(CC[5]H)	C[5](O[5]C[5]Pd)(C[5]C[5]H)(CC[5]H)	C(C[5]C[5,6a]C[5])(C[5]C[5]O[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Pd)(CC[5]H){1|H<1>,3|C<3>}	C[5](O[5]C[5]Pd)(C[5]C[5]H)(CC[5]H){1|C<3>,1|H<1>}	127.7320	0.000	1	127.7320	0.000	1	127.7320	0.000	1	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:C[5]-3:C-3:	N[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])2(H)	C[5](N[5]C[5]Cu)(C[5]C[5]C)(CC[5]H)	C[5](N[5]C[5]Cu)(C[5]C[5]C)(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](N[5]C[5]Cu)(C[5]C[5]C)(CC[5]H){1|C<4>,1|O<1>}	C[5](N[5]C[5]Cu)(C[5]C[5]C)(CC[5]H){1|C<4>,1|O<1>}	123.4090	0.168	2	123.4090	0.028	2	123.4090	0.028	2	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(H)	C[5](N[5]C[5,6a]C)2(CC[5]H)	C[5](N[5]C[5,6a]C)2(CC[5]H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5,6a]C)2(CC[5]H){2|C<3>}	C[5](N[5]C[5,6a]C)2(CC[5]H){2|C<3>}	126.4090	0.000	1	126.4090	0.000	1	125.6305	1.212	2	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)2(CC[5]H)	C[5](N[5]C[5]H)2(CC[5]H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)2(CC[5]H){4|H<1>}	C[5](N[5]C[5]H)2(CC[5]H){4|H<1>}	124.8520	0.000	1	124.8520	0.000	1	125.6305	1.212	2	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]O)	C(C[5]C[5,6a]C[5])2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]O){1|H<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]O){1|H<1>,2|C<3>}	120.9560	0.000	1	120.9560	0.000	1	120.9560	0.000	1	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O){2|H<1>}	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O){2|H<1>}	118.6914	1.173	8	118.6914	1.377	8	118.6737	1.334	16	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O){2|H<1>}	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O){2|H<1>}	117.0760	0.000	1	117.0760	0.000	1	118.6737	1.334	16	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O){2|H<1>}	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O){2|H<1>}	118.6062	0.930	6	118.6062	0.865	6	118.6737	1.334	16	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O){2|C<3>}	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O){2|C<3>}	120.5350	0.000	1	120.5350	0.000	1	118.6737	1.334	16	120.2521	9.302	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C[5]-3:Cl-1:	C[5,6a]-3:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C-3:	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5]Cl)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC[5]Cl)	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5]Cl){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC[5]Cl){2|C<4>,5|H<1>}	127.1825	0.564	2	127.1825	0.318	2	127.1825	0.318	2	129.6693	9.313	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5]H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5]H)	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5]H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5]H){1|S<4>,2|H<1>}	130.9550	0.000	1	130.9550	0.000	1	132.1560	2.885	2	129.6693	9.313	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]H)	C(C[5]C[5,6a]C[5])(C[5]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]H){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]H){4|H<1>}	133.3570	0.000	1	133.3570	0.000	1	132.1560	2.885	2	129.6693	9.313	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	3:4:3:	4:4:3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C(C[5]C[5]2)2(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]H)	C[5](C[5]C[5]HH)2(CC[5]H)	C(C[5]C[5]2)2(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]H){1|H<1>,3|C<3>}	C[5](C[5]C[5]HH)2(CC[5]H){4|H<1>}	128.6320	0.000	1	128.6320	0.000	1	128.6320	0.000	1	128.6320	0.000	1	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H)	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H){1|C<3>,2|H<1>}	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H){1|C<3>,3|H<1>}	121.4800	0.365	2	121.8985	1.324	16	122.5161	2.065	22	122.5161	2.065	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H)	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Ni)(CC[5]H){1|C<3>,2|H<1>}	C[5](N[5]C[5]Ni)(O[5]C[5])(CC[5]H){1|C<4>,3|H<1>}	121.9583	1.220	14	121.8985	1.324	16	122.5161	2.065	22	122.5161	2.065	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	3:2:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Rh)(CC[5]H)	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H)	C(C[5]C[5]N[5])(C[5]N[5]O[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]Rh)(CC[5]H){1|C<3>,2|H<1>}	C[5](N[5]C[5]Rh)(O[5]C[5])(CC[5]H){1|C<4>,3|H<1>}	124.1630	0.474	6	124.1630	0.225	6	122.5161	2.065	22	122.5161	2.065	22	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]2)2(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H)	C[5](C[5]C[5]C)2(CC[5]H)	C(C[5]C[5]2)2(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]H){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)2(CC[5]H){2|C<3>}	126.9880	0.000	1	126.9880	0.000	1	126.9880	0.000	1	121.8310	53.189	2	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[5]O)	C[5](N[5]C[6a]C[5])2(CC[5]O)	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[5]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](N[5]C[6a]C[5])2(CC[5]O){2|H<1>,4|C<3>}	116.6740	0.000	1	116.6740	0.000	1	116.6740	0.000	1	121.8310	53.189	2	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]Co)(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]Co)(CC[5]H){1|O<2>,3|C<4>}	124.8710	0.000	1	124.8710	0.000	1	124.9441	0.281	13	124.9199	0.268	14	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H){1|N<2>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H){1|N<2>,2|C<4>}	123.9050	0.000	1	123.9050	0.000	1	124.9441	0.281	13	124.9199	0.268	14	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]H){1|C<3>,2|C<4>}	125.1805	0.434	6	125.1805	0.188	6	124.9441	0.281	13	124.9199	0.268	14	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5]H)	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5]H){1|N<2>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]Fe)(CC[5]H){1|N<2>,2|C<4>}	125.3760	0.000	1	125.3760	0.000	1	124.9441	0.281	13	124.9199	0.268	14	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Ni)(CC[5]H)	C[5](C[5]C[5]CC)(N[5]C[5]Ni)(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]CC)(N[5]C[5]Ni)(CC[5]H){1|N<2>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]Ni)(CC[5]H){1|N<2>,2|C<4>}	125.1670	0.031	2	125.1670	0.001	2	124.9441	0.281	13	124.9199	0.268	14	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5]H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5]H)	C(C[5]C[5]N[5])2(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5]H){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CC[5]H){4|H<1>}	124.3520	0.150	2	124.3520	0.022	2	124.9441	0.281	13	124.9199	0.268	14	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:1:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:I-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(I)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I)	C(C[5]C[5]N[5])2(I)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I){2|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I){2|C<3>}	124.6050	0.000	1	124.6050	0.000	1	124.6050	0.000	1	124.9199	0.268	14	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:2:	2:2:3:	2:2:3:	C[5]-3:C[5]-3:N-2:	N[5]-2:N[5]-2:C-3:	N[5]-2:N[5]-2:C-3:	C(C[5]N[5]2)2(NN)	C[5](N[5]N[5])2(CC[5]N)	C[5](N[5]N[5])2(CC[5]N)	C(C[5]N[5]2)2(NN)	C[5](N[5]N[5])2(CC[5]N)	C[5](N[5]N[5])2(CC[5]N)	118.3180	0.000	1	118.3180	0.000	1	118.3180	0.000	1	118.3180	0.000	1	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:2:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-2:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(CN)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C(C[5]N[5]O[5])2(CN)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	121.9060	0.168	2	121.9060	0.028	2	121.9060	0.028	2	121.9060	0.028	2	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(CCC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C)	C(C[5]C[5]N[5])2(CCC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C){1|C<3>,1|H<1>}	121.2870	0.666	2	121.2870	0.444	2	121.2870	0.444	2	124.5000	15.472	5	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C[5]-3:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(C[5]C[5]2)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2)	C(C[5]C[5]N[5])2(C[5]C[5]2)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2){1|C<3>,1|H<1>}	124.5330	0.590	2	124.5330	0.348	2	124.5330	0.348	2	124.5000	15.472	5	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:N-3:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(NOO)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]N)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]N)	C(C[5]C[5]N[5])2(NOO)	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]N){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(N[5]C[5])(CC[5]N){1|C<3>,1|C<4>}	130.8600	0.000	1	130.8600	0.000	1	130.8600	0.000	1	124.5000	15.472	5	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:2:3:	3:3:3:	C[5]-3:C[5]-3:C[5]-3:	C[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])2(C[5]C[5]2)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[5]2)	C(C[5]C[5]N[5])2(C[5]C[5]2)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]2){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[5]2){2|C<3>}	117.5915	4.172	4	117.5915	17.409	4	117.5915	17.409	4	117.5915	17.409	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5]-3:C[5]-3:	C-3:C[5]-3:N[5]-2:	C-3:S[5]-2:S[5]-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]S[5]2)	C[5](CC[5a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[5a]C[5])(S[5]C[5])2	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]S[5]2)	C[5](CC[5a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	C[5](CC[5a]C[5])(S[5]C[5])2{2|S<2>}	120.2465	0.033	2	120.2465	0.001	2	120.2465	0.001	2	120.2465	0.001	2	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:2:3:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](C[5]C[5,6a]H)(N[5]C[5,6a])(CC[6a]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	C[5](C[5]C[5,6a]H)(N[5]C[5,6a])(CC[6a]C[5]){2|C<3>}	125.4253	1.063	4	125.4253	1.129	4	125.4253	1.129	4	125.4253	1.129	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6]C[6]2)	C[5](CC[5]C[6])(C[5]C[5]H)(N[5]C[5])	C[5](CC[5]C[6])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6]C[6]2)	C[5](CC[5]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	C[5](CC[5]C[6])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	126.3180	0.832	2	126.3180	0.691	2	126.3180	0.691	2	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]Br)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]Br)(N[5]C[5]){1|Br<1>,1|C<3>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	123.5550	0.336	3	123.5550	0.113	3	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5]){1|C<2>,1|C<3>}	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5]){1|C<2>,1|C<3>}	124.0272	0.628	4	124.2070	1.030	7	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>}	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>}	124.4467	1.532	3	124.2070	1.030	7	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|Au<4>,1|C<3>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	127.4530	0.000	1	125.5797	3.539	33	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	125.6620	1.906	29	125.5797	3.539	33	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	123.0690	0.000	1	125.5797	3.539	33	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){2|H<1>}	124.7800	0.000	1	125.5797	3.539	33	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|Si<4>,1|C<3>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	124.6310	0.000	1	125.5797	3.539	33	125.2150	3.320	43	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:Se[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[5]Se[5]C[5])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(Se[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]Se[5]C[5])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(Se[5]C[5]){1|C<3>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	121.8068	0.486	6	121.8068	0.236	6	121.8068	0.236	6	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:N[5]-3:O[5]-2:	C-3:N[5]-3:O[5]-2:	C(C[5]N[5]O[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(N[5]C[5]Zn)(O[5]C[5])	C[5](CC[6a]C[5])(N[5]C[5]Zn)(O[5]C[5])	C(C[5]N[5]O[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(N[5]C[5]Zn)(O[5]C[5]){1|C<3>,3|H<1>}	C[5](CC[6a]C[5])(N[5]C[5]Zn)(O[5]C[5]){1|C<3>,3|H<1>}	120.4350	0.658	2	120.4350	0.432	2	120.4350	0.432	2	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:C[5]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[6a]C[6,6a]C[6a])(C[5]C[5]N[5])2	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5])	C(C[6a]C[6,6a]C[6a])(C[5]C[5]N[5])2	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>}	C[5](CC[6a]C[5])(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>}	122.9080	0.000	1	122.9080	0.000	1	125.0662	3.562	4	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:C[5]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[6a]C[6a,6a]2)(C[5]C[5]N[5])2	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[6a]C[6a,6a]2)(C[5]C[5]N[5])2	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	127.5010	0.000	1	127.5010	0.000	1	125.0662	3.562	4	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:C[5]-3:	C-3:C[5]-3:N[5]-2:	C-3:C[5]-3:N[5]-2:	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])2	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])2	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	124.9280	0.249	2	124.9280	0.062	2	125.0662	3.562	4	124.7168	4.575	57	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:2:	3:3:3:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-2:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C[5]){2|C<3>}	124.2640	0.000	1	124.2640	0.000	1	124.2640	0.000	1	124.2640	0.000	1	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-3:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]H)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]H){1|H<1>,1|O<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	121.4050	0.000	1	121.4050	0.000	1	121.4050	0.000	1	122.5215	0.966	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:S[5]-3:C[5]-3:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5](CC[6a]C[5])(S[5]C[5]Re)(C[5]C[5]H)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5](CC[6a]C[5])(S[5]C[5]Re)(C[5]C[5]H){1|C<3>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>}	123.0305	1.060	2	123.0305	1.124	2	122.8937	0.618	3	122.5215	0.966	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5]-3:C[5]-3:C[6a]-3:	C-3:S[5]-3:C[5]-3:	C-3:C[5]-3:N[5]-2:	C(C[5]C[5]N[5])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5](CC[6a]C[5])(S[5]C[5]Rh)(C[5]C[5]H)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5])	C(C[5]C[5]N[5])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5](CC[6a]C[5])(S[5]C[5]Rh)(C[5]C[5]H){1|C<3>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]){1|C<4>,1|H<1>}	122.6200	0.000	1	122.6200	0.000	1	122.8937	0.618	3	122.5215	0.966	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)	C[5](N[5]C[5]C)2(CC[5]C)	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C){2|H<1>,4|C<3>}	C[5](N[5]C[5]C)2(CC[5]C){2|H<1>}	116.1580	0.129	2	116.1580	0.017	2	116.1580	0.017	2	119.8895	28.151	11	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CC[5]2)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C)	C(C[5]C[5]N[5])2(CC[5]2)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C){1|C<4>}	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C){1|C<4>}	115.1330	0.755	2	115.1330	0.570	2	115.1330	0.570	2	119.8895	28.151	11	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[6a]-3:	C-3:C[5]-3:N[5]-3:	C-3:C[5]-3:N[5]-3:	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]U)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]U)	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]U){1|C<4>,1|H<1>}	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]U){1|C<4>,1|H<1>}	125.5887	1.191	3	125.5887	1.419	3	125.5887	1.419	3	119.8895	28.151	11	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:P-3:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(PBr2)	C[5](N[5]C[5,6a]C)2(CC[5]P)	C[5](N[5]C[5,6a]C)2(CC[5]P)	C(C[5]N[5]2)2(PBr2)	C[5](N[5]C[5,6a]C)2(CC[5]P){2|C<3>}	C[5](N[5]C[5,6a]C)2(CC[5]P){2|C<3>}	115.0435	0.405	2	115.0435	0.164	2	115.0435	0.164	2	119.8895	28.151	11	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:C[5]-3:	C[5]-3:C-3:C[5]-3:	C(C[6a]C[6a]2)(C[5]C[5]2)2	C[5](C[5]C[5a]C[5])(CC[6a]C[5])(C[5]N[5]H)	C[5](C[5]N[5a]N[5])(CC[6a]C[5])(C[5]C[5]H)	C(C[6a]C[6a]2)(C[5]C[5]2)2	C[5](C[5]C[5a]C[5])(CC[6a]C[5])(C[5]N[5]H){1|N<3>,2|C<3>}	C[5](C[5]N[5a]N[5])(CC[6a]C[5])(C[5]C[5]H){1|H<1>,2|C<3>}	127.3780	0.000	1	127.3780	0.000	1	127.3780	0.000	1	119.8895	28.151	11	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[6a]C[6a]2)(C[5]N[5]2)2	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]H)(CC[6a]C[5])	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]H)(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]N[5]2)2	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]H)(CC[6a]C[5]){2|C<3>}	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]H)(CC[6a]C[5]){2|C<3>}	121.9710	0.000	1	121.9710	0.000	1	121.9710	0.000	1	119.8895	28.151	11	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	4:3:3:	3:2:2:	C[5]-3:C[5]-3:C[6a]-3:	C[5,5]-4:C-3:N[5]-3:	C-3:N[5]-2:O[5]-2:	C(C[5]C[5,5]N[5])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]C[5]F)(CC[6a]C[5])(N[5]C[5]H)	C[5](CC[6a]C[5])(N[5]C[5])(O[5]C[5])	C(C[5]C[5,5]N[5])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]C[5]F)(CC[6a]C[5])(N[5]C[5]H){1|C<3>,1|C<4>,1|F<1>,1|N<3>,2|H<1>}	C[5](CC[6a]C[5])(N[5]C[5])(O[5]C[5]){1|C<3>,1|O<1>}	123.2000	0.602	2	123.2000	0.363	2	123.2000	0.363	2	123.2000	0.363	2	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	4:3:3:	3:3:3:	C[5]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-3:	C(C[5]C[5,6a]2)(C[5]C[5]2)2	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]2)	C(C[5]C[5,6a]2)(C[5]C[5]2)2	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]2){2|H<1>,4|C<3>}	121.3835	0.088	4	121.3835	0.008	4	121.3835	0.008	4	121.3835	0.008	4	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:3:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[5]C[5,6a]2)(C[5]C[5]2)2	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2)	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2)	C(C[5]C[5,6a]2)(C[5]C[5]2)2	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2){2|C<3>}	C[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]H)(CC[5]2){2|C<3>}	117.2110	0.000	2	117.2110	0.000	2	117.2110	0.000	2	117.2110	0.000	2	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:4:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-4:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(CC[6a]HH)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C(C[5]N[5]O[5])2(CC[6a]HH)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	120.0595	0.531	4	120.0744	0.213	5	119.8795	0.398	6	119.8795	0.398	6	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:4:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-4:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(CC[6a]HH)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C)	C(C[5]N[5]O[5])2(CC[6a]HH)	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){4|H<1>}	C[5](N[5]C[5]Zn)(O[5]C[5])(CC[5]C){4|H<1>}	120.1340	0.000	1	120.0744	0.213	5	119.8795	0.398	6	119.8795	0.398	6	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:4:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C-4:	N[5]-3:O[5]-2:C-3:	N[5]-3:O[5]-2:C-3:	C(C[5]N[5]O[5])2(CH3)	C[5](N[5]C[5]Sn)(O[5]C[5])(CC[5]C)	C[5](N[5]C[5]Sn)(O[5]C[5])(CC[5]C)	C(C[5]N[5]O[5])2(CH3)	C[5](N[5]C[5]Sn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	C[5](N[5]C[5]Sn)(O[5]C[5])(CC[5]C){1|C<3>,3|H<1>}	118.9050	0.000	1	118.9050	0.000	1	119.8795	0.398	6	119.8795	0.398	6	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:4:	3:3:3:	3:2:3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-3:	C(C[5]C[5]N[5])2(CF3)	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[5]C)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C)	C(C[5]C[5]N[5])2(CF3)	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[5]C){1|Re<6>,1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C){1|C<3>,1|H<1>}	121.6300	0.000	1	121.6300	0.000	1	121.6300	0.000	1	121.6300	0.000	1	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:4:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C(C[5]N[5]2)2(CH3)	C[5](N[5]C[5,6a]C)2(CC[5]C)	C[5](N[5]C[5,6a]C)2(CC[5]C)	C(C[5]N[5]2)2(CH3)	C[5](N[5]C[5,6a]C)2(CC[5]C){2|C<3>}	C[5](N[5]C[5,6a]C)2(CC[5]C){2|C<3>}	119.9160	0.000	1	119.9160	0.000	1	119.9160	0.000	1	119.9160	0.000	1	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:4:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:C-4:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){4|C<4>}	121.2138	0.364	6	121.2365	0.174	13	121.2365	0.174	13	121.2365	0.174	13	123.0857	10.915	244	123.0707	11.143	246
930	818	818	0:SP2_SP2_SP2	C	C[5]	C[5]	3:3:4:	4:3:3:	4:3:3:	C[5]-3:C[5]-3:C-4:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C)	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C)	C(C[5]C[5]N[5])2(CH3)	C[5](C[5]C[5]CC)(N[5]C[5]Co)(CC[5]C){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]Co)(CC[5]C){1|C<3>,2|C<4>}	121.2559	0.487	7	121.2365	0.174	13	121.2365	0.174	13	121.2365	0.174	13	123.0857	10.915	244	123.0707	11.143	246
930	818	830	0:SP2_SP-NON_SP2	C	C[5]	F	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:F-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]F)	F(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]F){4|H<1>}	F(CC[6a]C[5])	116.3550	0.000	1	116.3550	0.000	1	116.3550	0.000	1	116.3550	0.000	1	116.4927	3.205	7	116.4927	3.205	7
930	818	830	0:SP2_SP-NON_SP2	C	C[5]	F	3:3:1:	4:4:3:	3:	C[5]-3:C[6a]-3:F-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(F)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F)	F(CC[6a]C[5])	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(F)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	F(CC[6a]C[5])	115.5000	0.000	1	115.5000	0.000	1	115.5000	0.000	1	115.3787	2.665	3	116.4927	3.205	7	116.4927	3.205	7
930	818	830	0:SP2_SP-NON_SP2	C	C[5]	F	3:3:1:	4:4:3:	3:	C[6a]-3:C[5]-3:F-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F)	F(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(F)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F){1|S<4>,2|H<1>}	F(CC[6a]C[5])	115.3180	2.304	2	115.3180	5.307	2	115.3180	5.307	2	115.3787	2.665	3	116.4927	3.205	7	116.4927	3.205	7
930	818	830	0:SP2_SP-NON_SP2	C	C[5]	F	3:4:1:	4:4:3:	3:	C[5]-3:C-4:F-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(CCHN)(F)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF)	F(CC[5]C)	C(C[5]C[5]2)(CCHN)(F)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCF){4|H<1>}	F(CC[5]C)	119.6730	0.000	1	119.6730	0.000	1	119.6730	0.000	1	119.6730	0.000	1	116.4927	3.205	7	116.4927	3.205	7
930	818	830	0:SP2_SP-NON_SP2	C	C[5]	F	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:F-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F)	F(CC[5]2)	C(C[5]C[5,6a]C[5]C)(C[5]C[5,6a]C[5])(F)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]F){1|C<4>,1|H<1>,2|C<3>}	F(CC[5]2)	116.6425	0.019	2	116.6425	0.000	2	116.6425	0.000	2	116.6425	0.000	2	116.4927	3.205	7	116.4927	3.205	7
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C[4]-3:H-1:	N[5]-3:S[5]-2:C-3:	C[4]-3:C[4]-3:C-3:	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H)	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H)	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H){2|C<3>}	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H){1|C<3>}	127.2230	0.000	1	127.2230	0.000	1	127.1111	0.710	7	126.9860	0.612	11	126.7724	9.979	19	126.7724	9.979	19
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C[4]-3:H-1:	N[5]-3:S[5]-2:C-3:	C[4]-3:C[4]-3:C-3:	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H)	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H)	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H){2|C<3>}	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H){1|C<3>}	127.0925	0.921	6	127.0925	0.849	6	127.1111	0.710	7	126.9860	0.612	11	126.7724	9.979	19	126.7724	9.979	19
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C[4]-3:H-1:	N[5]-3:Se[5]-2:C-3:	C[4]-3:C[4]-3:C-3:	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4]H)	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H)	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4]H){2|C<3>}	C[4](C[4]C[4]N)(C[4]C[4]O)(CC[5]H){1|C<3>}	126.5265	0.346	2	126.5265	0.120	2	126.7670	0.519	4	126.9860	0.612	11	126.7724	9.979	19	126.7724	9.979	19
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C[4]-3:H-1:	N[5]-3:Se[5]-2:C-3:	C[4]-3:C[4]-3:C-3:	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4]H)	C[4](C[4]C[4]O)2(CC[5]H)	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4]H){2|C<3>}	C[4](C[4]C[4]O)2(CC[5]H){1|C<3>}	127.0075	1.098	2	127.0075	1.206	2	126.7670	0.519	4	126.9860	0.612	11	126.7724	9.979	19	126.7724	9.979	19
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C[4]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[4]-3:C[4]-3:C-3:	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H)	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H)	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H){2|C<3>}	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H){1|C<3>}	132.3500	0.528	2	132.3500	0.278	2	127.4067	20.682	7	127.4067	20.682	7	126.7724	9.979	19	126.7724	9.979	19
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C[4]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[4]-3:C[4]-3:C-3:	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H)	C[4](C[4]C[4]O)2(CC[5]H)	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H){2|C<3>}	C[4](C[4]C[4]O)2(CC[5]H){1|O<1>}	132.0190	0.000	1	132.0190	0.000	1	127.4067	20.682	7	127.4067	20.682	7	126.7724	9.979	19	126.7724	9.979	19
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C[4]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[4]-3:C[4]-3:C-3:	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4]H)	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H)	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4]H){2|C<3>}	C[4](C[4]C[4]C)(C[4]C[4]O)(CC[5]H){1|C<3>}	123.7820	0.609	4	123.7820	0.371	4	127.4067	20.682	7	127.4067	20.682	7	126.7724	9.979	19	126.7724	9.979	19
930	818	846	0:SP2_SP2_SP2	C	C[5]	C[4]	3:3:3:	4:3:3:	4:4:3:	C[6a]-3:C[4]-3:C[5]-3:	C[5]-4:C[5]-3:C-3:	C[4]-4:C[4]-4:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2)(C[5]C[5]2)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[4])(CC[6a]C[4])	C[4](C[4]C[4]HH)2(CC[6a]C[5])	C(C[6a]C[6a]2)(C[4]C[4]2)(C[5]C[5]2)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C[4])(CC[6a]C[4]){1|H<1>,2|C<4>,4|C<3>}	C[4](C[4]C[4]HH)2(CC[6a]C[5]){2|H<1>}	119.9830	0.000	1	119.9830	0.000	1	119.9830	0.000	1	119.9830	0.000	1	126.7724	9.979	19	126.7724	9.979	19
930	818	849	0:SP2_SP2_SP3	C	C[5]	P[6]	3:3:4:	3:3:3:	3:2:2:1:	C[5]-3:C[6a]-3:P[6]-4:	C[5,6a]-3:C-3:C[5]-3:	C-3:O[6]-2:O[6]-2:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(P[6]O[6]2O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]P[6])(C[5]N[5]O)	P[6](CC[6a]C[5])(O[6]C[6])2(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(P[6]O[6]2O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]P[6])(C[5]N[5]O){1|H<1>,1|O<2>,2|C<3>}	P[6](CC[6a]C[5])(O[6]C[6])2(O){1|C<4>,4|H<1>}	121.3610	0.430	2	121.3610	0.185	2	121.3610	0.185	2	121.3610	0.185	2	123.4387	13.043	3	123.4387	13.043	3
930	818	849	0:SP2_SP2_SP3	C	C[5]	P[6]	3:4:1:	3:4:3:	2:2:3:1:	C[5]-3:P[6]-4:H-1:	C[5,6a]-3:C[5]-4:C-3:	O[6]-2:O[6]-2:C-3:O-1:	C(C[5]C[5,6a]C[5])(P[6]O[6]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CP[6]H)	P[6](O[6]C[6])2(CC[5]H)(O)	C(C[5]C[5,6a]C[5])(P[6]O[6]2O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(CP[6]H){1|H<1>,2|C<3>}	P[6](O[6]C[6])2(CC[5]H)(O){1|C<4>,4|H<1>}	127.5940	0.000	1	127.5940	0.000	1	127.5940	0.000	1	127.5940	0.000	1	123.4387	13.043	3	123.4387	13.043	3
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	3:2:3:	4:4:3:	C[5]-3:N[6]-3:S-1:	C[5]-3:N[5]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]N[5])(N[6]C[6]2)(S)	C[5](C[5]N[5]N)(N[5]N[5])(CN[6]S)	N[6](C[6]C[6]HH)2(CC[5]S)	C(C[5]C[5]N[5])(N[6]C[6]2)(S)	C[5](C[5]N[5]N)(N[5]N[5])(CN[6]S)	N[6](C[6]C[6]HH)2(CC[5]S){1|C<4>,4|H<1>}	120.3780	0.000	1	120.3780	0.000	1	120.3780	0.000	1	120.3780	0.000	1	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:N[6]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C[6,6a]-3:C[6,6a]-3:C-3:	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CN[6]O)	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O)	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CN[6]O){3|C<3>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])2(CC[5]O){1|S<2>,2|H<1>,4|C<3>}	116.9860	0.000	1	116.9860	0.000	1	116.9860	0.000	1	116.9860	0.000	1	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[5]-3:N[6]-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]2)(N[6]C[6]2)(H)	C[5](C[5]N[5]O)2(CN[6]H)	N[6](C[6]C[6]HH)2(CC[5]H)	C(C[5]C[5]2)(N[6]C[6]2)(H)	C[5](C[5]N[5]O)2(CN[6]H){1|C<3>,1|H<1>}	N[6](C[6]C[6]HH)2(CC[5]H){1|C<4>,4|H<1>}	130.8430	0.000	1	130.8430	0.000	1	130.8430	0.000	1	124.1920	88.472	2	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[5]-3:N[6]-3:S-1:	C[5]-3:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]2)(N[6]C[6]2)(S)	C[5](C[5]C[5]C)(C[5]C[5]H)(CN[6]S)	N[6](C[6]C[6]HH)2(CC[5]S)	C(C[5]C[5]2)(N[6]C[6]2)(S)	C[5](C[5]C[5]C)(C[5]C[5]H)(CN[6]S){2|C<3>}	N[6](C[6]C[6]HH)2(CC[5]S){1|C<4>,4|H<1>}	117.5410	0.000	1	117.5410	0.000	1	117.5410	0.000	1	124.1920	88.472	2	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	3:4:3:	4:4:3:	C[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5,6a]C[5])(N[6]C[6]2)(H)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CN[6]H)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(CC[5]H)	C(C[5]C[5,6a]C[5])(N[6]C[6]2)(H)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CN[6]H){2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(CC[5]H){2|H<1>,4|C<3>}	131.4810	0.000	1	131.4810	0.000	1	131.4810	0.000	1	131.4810	0.000	1	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	4:3:3:	4:4:3:	C[5]-3:N[6]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5]O)	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O){1|C<4>,2|C<3>,3|H<1>}	N[6](C[6]C[6]HH)2(CC[5]O){1|C<4>,4|H<1>}	119.8445	0.397	2	119.8445	0.157	2	119.8445	0.157	2	118.9972	3.276	6	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	4:3:3:	4:4:3:	C[5]-3:N[6]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]CC)(C[5]O[5]H)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5]O)	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]CC)(C[5]O[5]H)(CN[6]O){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5]O){1|O<2>,4|H<1>}	120.3910	0.000	1	120.3910	0.000	1	118.5735	4.690	4	118.9972	3.276	6	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	4:3:3:	4:4:3:	C[5]-3:N[6]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O)	N[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CC[5]O)	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O){4|H<1>}	N[6](C[6]C[5a,6]HO)(C[6]C[6]HH)(CC[5]O){1|C<3>,1|N<3>,2|H<1>}	116.0650	0.000	1	116.0650	0.000	1	118.5735	4.690	4	118.9972	3.276	6	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	4:3:3:	4:4:3:	C[5]-3:N[6]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[5]O)	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O){4|H<1>}	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[5]O){2|C<3>,2|H<1>}	117.4640	0.000	1	117.4640	0.000	1	118.5735	4.690	4	118.9972	3.276	6	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:1:	4:3:3:	4:4:3:	C[5]-3:N[6]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5]O)	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CN[6]O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[5]O){1|O<2>,4|H<1>}	120.3740	0.000	1	120.3740	0.000	1	118.5735	4.690	4	118.9972	3.276	6	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:2:	3:3:3:	4:4:3:	C[5]-3:N[6]-3:S-2:	C[5]-3:C[5]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5]C[5]2)(N[6]C[6]2)(SPd)	C[5](C[5]C[5]Pd)(C[5]C[5]C)(CN[6]S)	N[6](C[6]C[6]HH)2(CC[5]S)	C(C[5]C[5]2)(N[6]C[6]2)(SPd)	C[5](C[5]C[5]Pd)(C[5]C[5]C)(CN[6]S){2|C<3>}	N[6](C[6]C[6]HH)2(CC[5]S){1|C<4>,4|H<1>}	124.9155	1.801	2	124.9155	3.244	2	124.9155	3.244	2	124.9155	3.244	2	121.6855	23.492	14	121.6855	23.492	14
930	818	856	0:SP2_SP2_SP2	C	C[5]	N[6]	3:3:3:	3:2:3:	3:3:3:	C[5]-3:N[6]-3:C-3:	C[5]-3:S[5]-2:C-3:	C[6]-3:C[6]-3:C-3:	C(C[5]C[5]S[5])(N[6]C[6]2)(COO)	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CN[6]C)	N[6](C[6]C[6]H)(C[6]C[6]S)(CC[5]C)	C(C[5]C[5]S[5])(N[6]C[6]2)(COO)	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CN[6]C){2|C<3>}	N[6](C[6]C[6]H)(C[6]C[6]S)(CC[5]C){1|C<3>,2|H<1>}	122.5540	0.000	1	122.5540	0.000	1	122.5540	0.000	1	122.5540	0.000	1	121.6855	23.492	14	121.6855	23.492	14
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:1:1:	4:3:3:	3:	C[5,6]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5,6]O)	116.7370	3.231	2	116.7370	10.442	2	116.7370	10.442	2	116.7370	10.442	2	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]C[6,6]O[5,5])(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]C[6,6]O[5,5])(C[5,6]C[5,5,6]C)(COO){1|N<3>,3|C<4>,3|H<1>}	O(CC[5,6]O)	126.6670	0.000	1	126.6670	0.000	1	124.7900	7.046	2	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(COO){1|N<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)	122.9130	0.000	1	122.9130	0.000	1	124.7900	7.046	2	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)	123.4180	0.000	1	123.4180	0.000	1	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5,6]O)	124.1150	0.000	1	122.9457	4.816	3	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)	122.3610	2.753	2	122.9457	4.816	3	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6]C[5,5,6,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6]C[5,5,6,6]C)(COO){1|H<1>,3|C<4>}	O(CC[5,6]O)	122.6050	0.677	2	122.6050	0.459	2	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C[6a])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C[6a])(COO){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	O(CC[5,6]O)	126.1200	0.000	1	126.1200	0.000	1	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]H)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]H)(COO){2|C<4>,4|H<1>}	O(CC[5,6]O)	124.2230	0.000	1	124.2230	0.000	1	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|H<1>,3|C<3>}	O(CC[5,6]O)	124.5425	3.183	2	124.5425	10.130	2	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<4>,2|C<3>}	O(CC[5,6]O)	123.8855	2.452	2	123.8855	6.010	2	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO){5|C<3>}	O(CC[5,6]O)	124.3740	0.441	2	124.3740	0.195	2	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5,6]O)	125.2500	0.000	1	123.4990	2.767	3	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,2|H<1>}	O(CC[5,6]O)	123.3070	0.000	1	123.4990	2.767	3	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|O<2>,2|C<3>}	O(CC[5,6]O)	121.9400	0.000	1	123.4990	2.767	3	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO){1|O<2>,2|C<4>,3|C<3>}	O(CC[5,6]O)	122.0400	0.000	1	122.0400	0.000	1	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5,6]O)	123.4940	0.910	3	123.4940	0.829	3	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(COO){1|C<4>,2|C<3>}	O(CC[5,6]O)	124.2700	0.000	1	124.2700	0.000	1	123.6682	2.364	22	123.7617	2.565	24	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:4:3:	3:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)	O(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO){1|Re<7>,2|C<4>,2|H<2>}	O(CC[5,6]O)	126.5500	0.000	1	126.5500	0.000	1	126.5500	0.000	1	126.5500	0.000	1	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6]-3:C[5]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]O)	O(CC[5,6]C[5])	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[5]O){1|C<3>,2|H<1>}	O(CC[5,6]C[5])	121.7900	0.000	1	121.7900	0.000	1	121.7900	0.000	1	120.2227	3.629	11	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6]-3:N-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6])(NCC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|H<1>,3|C<3>}	O(CC[5,6]N)	118.2650	0.895	3	118.2650	0.801	3	119.3894	3.723	7	120.2227	3.629	11	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6]-3:N-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6])(NC[6a]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|H<1>,3|C<3>}	O(CC[5,6]N)	120.0590	2.710	2	120.0590	7.342	2	119.3894	3.723	7	120.2227	3.629	11	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6]-3:N-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO)	O(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6])(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(CNO){1|C<3>,4|H<1>}	O(CC[5,6]N)	120.4065	2.576	2	120.4065	6.636	2	119.3894	3.723	7	120.2227	3.629	11	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CN[5]O)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CN[5]O){1|C<4>,5|H<1>}	O(CC[5,6]N[5])	121.6130	0.752	2	121.6130	0.566	2	121.6447	0.286	3	120.2227	3.629	11	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]H)(CN[5]O)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]H)(CN[5]O){1|C<4>,2|C<3>}	O(CC[5,6]N[5])	121.7080	0.000	1	121.7080	0.000	1	121.6447	0.286	3	120.2227	3.629	11	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:1:	4:4:3:	3:	C[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O)	O(CC[5,6]N[5])	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]HH)(CN[5]O){1|C<4>,2|C<3>}	O(CC[5,6]N[5])	121.7740	0.000	1	121.7740	0.000	1	121.7740	0.000	1	121.7740	0.000	1	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:4:1:	4:3:3:	3:	C[5,6]-3:C-4:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6])(CCHO)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CCO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5,6]C)	119.9365	0.199	2	119.9365	0.039	2	120.1713	0.185	3	120.1985	0.126	4	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:4:1:	4:3:3:	3:	C[5,6]-3:C-4:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CCO)	O(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6])(CH3)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(CCO){1|B<6>,1|C<3>,3|H<1>}	O(CC[5,6]C)	120.6410	0.000	1	120.6410	0.000	1	120.1713	0.185	3	120.1985	0.126	4	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5,6]	O	3:4:1:	4:3:3:	3:	C[5,6]-3:C[6]-4:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[6]O)	O(CC[5,6]C[6])	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[6]O){1|C<3>,2|H<1>}	O(CC[5,6]C[6])	120.2800	0.000	1	120.2800	0.000	1	120.2800	0.000	1	120.1985	0.126	4	122.2168	7.201	43	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	2:2:3:	3:	C[5]-3:N-1:O-1:	C[5]-2:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(N)(O)	C[5](C[5]S[5])(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(N)(O)	C[5](C[5]S[5])(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	114.9340	1.008	2	114.9340	1.017	2	114.9340	1.017	2	114.9340	1.017	2	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(H)(O)	C[5](C[5]C[5]S)(N[5]C[5])(CHO)	O(CC[5]H)	C(C[5]C[5]N[5])(H)(O)	C[5](C[5]C[5]S)(N[5]C[5])(CHO){1|C<3>,1|S<2>}	O(CC[5]H)	124.3240	0.000	1	124.3240	0.000	1	124.3240	0.000	1	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(H)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CHO)	O(CC[5]H)	C(C[5]C[5]S[5])(H)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CHO){1|S<1>}	O(CC[5]H)	123.6050	0.000	2	123.6050	0.000	2	123.1070	0.210	5	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CHO)	O(CC[5]H)	C(C[5]C[5]S[5])(H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CHO){1|C<3>}	O(CC[5]H)	122.8680	0.000	1	122.8680	0.000	1	123.1070	0.210	5	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(H)(O)	C[5](C[5]S[5]S)(S[5]C[5])(CHO)	O(CC[5]H)	C(C[5]C[5]S[5])(H)(O)	C[5](C[5]S[5]S)(S[5]C[5])(CHO){1|C<3>}	O(CC[5]H)	122.7285	0.036	2	122.7285	0.001	2	123.1070	0.210	5	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]Se[5]H)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]Se[5]H)(N[5]C[5])(COO){1|C<3>}	O(CC[5]O)	117.4580	0.823	2	117.4580	0.677	2	117.4580	0.677	2	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(O)2	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(O)2	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	117.3293	1.438	34	117.3293	2.068	34	117.3531	2.114	36	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(O)2	C[5](C[5]S[5]H)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(O)2	C[5](C[5]S[5]H)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	117.7575	2.324	2	117.7575	5.402	2	117.3531	2.114	36	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:2:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]H)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>}	O(CC[5]O)	115.9782	1.473	6	115.9782	2.170	6	115.9782	2.170	6	117.9071	6.051	50	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:C-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(C)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(C)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO){1|C<2>}	O(CC[5]C)	120.0550	0.096	2	120.0550	0.009	2	120.0550	0.009	2	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:H-1:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CHO)	O(CC[5]H)	C(C[5]C[5,6a]C[5])(H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CHO){1|H<1>,3|C<3>}	O(CC[5]H)	125.2400	0.573	2	125.2400	0.328	2	125.2400	0.328	2	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CHO){1|H<1>,1|P<4>}	O(CC[5]H)	125.7545	1.006	2	126.5863	2.582	3	126.5875	1.317	6	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CHO){2|H<1>}	O(CC[5]H)	128.2500	0.000	1	126.5863	2.582	3	126.5875	1.317	6	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)(C[5]N[5]C)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)(C[5]N[5]C)(CHO){1|C<3>}	O(CC[5]H)	126.1560	0.000	1	126.1560	0.000	1	126.5875	1.317	6	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)2(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]C)2(CHO){2|C<3>}	O(CC[5]H)	126.0500	0.000	1	126.0500	0.000	1	126.5875	1.317	6	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CHO){4|C<3>}	O(CC[5]H)	127.5600	0.000	1	127.5600	0.000	1	126.5875	1.317	6	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:H-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(H)(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CHO)	O(CC[5]H)	C(C[5]N[5]2)(H)(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CHO){2|H<1>}	O(CC[5]H)	122.7100	2.260	2	122.7100	5.107	2	122.7100	5.107	2	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(O)2	C[5](C[5]C[5]H)2(COO)	O(CC[5]O)	C(C[5]C[5]2)(O)2	C[5](C[5]C[5]H)2(COO){1|Br<1>,2|C<4>}	O(CC[5]O)	118.4060	0.040	2	118.4060	0.002	2	118.2133	1.000	8	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(O)2	C[5](C[5]N[5]C)(C[5]N[5]H)(COO){1|Cd<6>,1|H<1>}	O(CC[5]O)	118.0915	0.719	2	118.0915	0.517	2	118.2133	1.000	8	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)(C[5]N[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)(C[5]N[5]N)(COO){2|H<1>}	O(CC[5]O)	118.4900	1.779	2	118.4900	3.165	2	118.2133	1.000	8	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)2(COO)	O(CC[5]O)	C(C[5]C[5]2)(O)2	C[5](C[5]N[5]H)2(COO){1|Li<4>,1|H<1>}	O(CC[5]O)	117.8655	1.678	2	117.8655	2.816	2	118.2133	1.000	8	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Co<6>,1|C<3>}	O(CC[5]O)	118.0785	1.108	2	117.6781	0.295	8	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Mn<6>,1|C<3>}	O(CC[5]O)	117.5880	0.087	4	117.6781	0.295	8	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Ni<6>,1|C<3>}	O(CC[5]O)	117.4580	0.605	2	117.6781	0.295	8	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	116.9445	1.355	6	116.9445	1.835	6	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	117.4172	0.520	6	117.4358	1.782	18	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ca<8>,1|H<1>}	O(CC[5]O)	117.4295	0.317	2	117.4358	1.782	18	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|C<4>}	O(CC[5]O)	117.3245	0.957	2	117.4358	1.782	18	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<4>}	O(CC[5]O)	117.7145	2.546	4	117.4358	1.782	18	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<4>}	O(CC[5]O)	117.0990	2.027	2	117.4358	1.782	18	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<4>}	O(CC[5]O)	117.3890	1.950	2	117.4358	1.782	18	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]N[5]H)(COO){1|Li<5>}	O(CC[5]O)	116.9768	0.301	4	116.9768	0.091	4	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]H)(COO){2|H<1>}	O(CC[5]O)	116.4050	1.536	2	116.4050	2.359	2	117.3067	1.308	38	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[4,5]-3:C[5]-3:C-3:	C-3:	C(C[5]N[4,5]C[5])(O)2	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO)	O(CC[5]O)	C(C[5]N[4,5]C[5])(O)2	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO){1|C<4>,1|O<1>,3|H<1>}	O(CC[5]O)	116.8411	2.664	14	116.9167	6.193	16	116.9167	6.193	16	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[4,5]-3:C[5]-3:C-3:	C-3:	C(C[5]N[4,5]C[5])(O)2	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO)	O(CC[5]O)	C(C[5]N[4,5]C[5])(O)2	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO){1|O<1>,2|C<4>,2|H<1>}	O(CC[5]O)	117.4455	0.012	2	116.9167	6.193	16	116.9167	6.193	16	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[5,6a]H)2(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5,6a]H)2(COO){2|C<3>}	O(CC[5]O)	115.6800	0.568	5	115.6800	0.323	5	114.7842	1.174	30	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|C<4>}	O(CC[5]O)	114.6071	1.128	7	114.8169	0.795	13	114.7842	1.174	30	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|H<1>}	O(CC[5]O)	115.0617	0.499	6	114.8169	0.795	13	114.7842	1.174	30	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	114.9100	0.470	6	114.9100	0.221	6	114.7842	1.174	30	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO){2|C<4>,4|C<3>}	O(CC[5]O)	114.3455	0.466	2	113.8412	2.528	6	114.7842	1.174	30	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO){2|H<1>,4|C<3>}	O(CC[5]O)	113.0735	3.016	2	113.8412	2.528	6	114.7842	1.174	30	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:3:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO)	O(CC[5]O)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO){4|C<3>,4|H<1>}	O(CC[5]O)	114.1045	1.225	2	113.8412	2.528	6	114.7842	1.174	30	117.4335	10.765	104	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:4:3:	3:	C[5]-3:H-1:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5])(H)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CHO)	O(CC[5]H)	C(C[5]C[5,6]C[5])(H)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CHO){3|C<4>,4|H<1>}	O(CC[5]H)	124.8310	0.000	1	124.8310	0.000	1	124.8310	0.000	1	116.2690	23.609	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	3:4:3:	3:	C[5]-3:O-1:O-1:	N[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]N[5])(O)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(O)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	114.1285	0.966	4	114.1285	0.934	4	114.1285	0.934	4	116.2690	23.609	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:2:3:	3:	C[5]-3:O-1:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]N[5])(O)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5])(O)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(COO){1|C<4>,1|N<3>,3|H<1>}	O(CC[5]O)	117.4600	2.990	2	117.4600	8.938	2	117.4600	8.938	2	117.4600	8.938	2	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(CHO){2|H<1>,4|C<3>}	O(CC[5]H)	123.6660	0.000	1	123.6660	0.000	1	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Br)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Br)(CHO){1|H<1>,3|C<4>}	O(CC[5]H)	123.1550	0.000	1	123.1550	0.000	1	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]C)(CHO){1|H<1>,3|C<4>}	O(CC[5]H)	124.9550	0.000	1	124.9550	0.000	1	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Cl)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]Cl)(CHO){1|H<1>,3|C<4>}	O(CC[5]H)	124.3251	0.580	7	124.3251	0.336	7	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(CHO){2|C<3>}	O(CC[5]H)	123.2490	0.000	1	123.2490	0.000	1	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CHO){4|H<1>}	O(CC[5]H)	124.0210	0.000	1	124.0210	0.000	1	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CHO){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[5]H)	123.5395	0.492	4	123.5395	0.242	4	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:H-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]H)(CHO)	O(CC[5]H)	C(C[5]C[5]2)(H)(O)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]H)(CHO){2|C<3>,2|H<1>}	O(CC[5]H)	124.7900	0.209	2	124.7900	0.044	2	124.0589	0.463	18	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:O-1:O-1:	C[5,6]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5,6]N[5])(O)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5])(O)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(COO){2|C<3>,5|C<4>,5|H<1>}	O(CC[5]O)	114.0955	3.016	2	114.0955	9.095	2	114.0955	9.095	2	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:1:1:	4:3:3:	3:	C[5]-3:O-1:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){3|C<3>,3|H<1>}	O(CC[5]O)	117.1315	1.070	2	117.1315	1.145	2	117.1315	1.145	2	122.5234	12.416	22	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	2:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-2:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OSn)(O)	C[5](C[5]Se[5])(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OSn)(O)	C[5](C[5]Se[5])(N[5]C[5])(COO){1|C<3>}	O(CC[5]O)	122.6540	0.000	1	122.6540	0.000	1	122.6540	0.000	1	123.5013	0.622	3	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	2:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-2:S[5]-2:C-3:	C-3:	C(C[5]N[5]S[5])(OC)(O)	C[5](N[5]N[5])(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]S[5])(OC)(O)	C[5](N[5]N[5])(S[5]C[5])(COO){2|C<3>}	O(CC[5]O)	123.9250	0.409	2	123.9250	0.167	2	123.9250	0.167	2	123.5013	0.622	3	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	2:3:3:	3:	C[5]-3:O-2:O-1:	O[5]-2:C[5]-3:C-3:	C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](O[5]C[5,6])(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](O[5]C[5,6])(C[5]O[5]C)(COO){2|C<4>}	O(CC[5]O)	123.8567	0.456	3	123.8567	0.208	3	123.8567	0.208	3	123.8816	0.122	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	2:3:3:	3:	C[5]-3:O-2:O-1:	S[5]-2:C[5]-3:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](S[5]C[5,6])(C[5]S[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](S[5]C[5,6])(C[5]S[5]C)(COO){1|C<3>,1|S<2>}	O(CC[5]O)	123.9190	0.260	2	123.9190	0.068	2	123.9190	0.068	2	123.8816	0.122	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:N-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	117.2450	0.000	1	117.2450	0.000	1	117.2450	0.000	1	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:N-2:O-1:	N[5,6]-3:C[5]-2:C-3:	C-3:	C(C[5]N[5,6]C[5])(NC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5])(CNO)	O(CC[5]N)	C(C[5]N[5,6]C[5])(NC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5])(CNO){1|C<3>,2|C<2>}	O(CC[5]N)	124.1740	0.000	1	124.1740	0.000	1	124.1740	0.000	1	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5,6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5,6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(COO){1|H<1>,3|C<3>}	O(CC[5]O)	124.3995	0.689	2	124.3995	0.475	2	124.3995	0.475	2	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]H)(N[5]C[5,6a])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]H)(N[5]C[5,6a])(COO){2|C<3>}	O(CC[5]O)	123.8380	0.000	1	123.8380	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]I)(N[5]C[5,6a])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]I)(N[5]C[5,6a])(COO){2|C<3>}	O(CC[5]O)	122.9400	0.000	1	122.9400	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]N[5])(COO){1|C<3>}	O(CC[5]O)	125.5075	0.624	4	125.5075	0.390	4	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]N[6])(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]N[6])(N[5]C[5])(COO){1|H<1>,1|N<3>,2|C<4>}	O(CC[5]O)	126.5820	0.000	1	126.5820	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]Se[5])(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]Se[5])(N[5]C[5])(COO){1|N<3>,2|C<3>}	O(CC[5]O)	125.0210	0.000	1	125.0210	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,5a]C)(N[5]N[5,5a])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,5a]C)(N[5]N[5,5a])(COO){2|B<4>}	O(CC[5]O)	124.0960	0.000	1	124.0960	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,6]C)(N[5]N[5,6])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,6]C)(N[5]N[5,6])(COO){2|B<4>}	O(CC[5]O)	123.7400	2.240	2	123.7400	5.018	2	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]N[5])(COO){2|Mo<8>}	O(CC[5]O)	124.5260	0.072	3	124.5260	0.005	3	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]N[6])(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]N[6])(N[5]C[5])(COO){3|C<3>}	O(CC[5]O)	125.1860	0.000	1	125.1860	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(COO){4|C<3>}	O(CC[5]O)	120.7950	0.000	1	120.7950	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]Se[5]H)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]Se[5]H)(N[5]C[5])(COO){1|C<3>}	O(CC[5]O)	121.9290	0.000	1	121.9290	0.000	1	124.3221	2.458	17	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,5]H)(O[5]C[3x5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,5]H)(O[5]C[3x5])(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	125.4290	0.000	1	125.4290	0.000	1	124.1573	2.163	7	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(COO)	O(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(COO){2|C<3>,2|H<1>}	O(CC[5]O)	124.2710	0.000	1	124.2710	0.000	1	124.1573	2.163	7	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]N[5,6])(COO)	O(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]N[5,6])(COO){1|C<4>,2|C<3>}	O(CC[5]O)	125.3640	0.000	1	125.3640	0.000	1	124.1573	2.163	7	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]C)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]C)(O[5]C[5])(COO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)	121.8860	0.000	1	121.8860	0.000	1	124.1573	2.163	7	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(COO){1|H<1>,3|C<3>}	O(CC[5]O)	124.9295	0.251	2	124.9295	0.063	2	124.1573	2.163	7	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]N)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]N)(O[5]C[5])(COO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	122.2920	0.000	1	122.2920	0.000	1	124.1573	2.163	7	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(S[5]C[5,3x6])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(S[5]C[5,3x6])(COO){3|C<3>}	O(CC[5]O)	123.4460	0.000	1	123.4460	0.000	1	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[6a]O[5])(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[6a]O[5])(S[5]C[5])(COO){1|N<2>,2|C<3>}	O(CC[5]O)	120.6130	0.000	1	120.6130	0.000	1	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5,6]C)(S[5]C[5,6])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5,6]C)(S[5]C[5,6])(COO){1|B<4>,1|N<2>}	O(CC[5]O)	125.9930	0.000	1	125.9930	0.000	1	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO){1|C<4>,1|N<2>}	O(CC[5]O)	124.6640	0.000	1	124.6785	0.000	2	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO){1|H<1>,1|N<3>}	O(CC[5]O)	124.6930	0.000	1	124.6785	0.000	2	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]O[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]O[5]C)(S[5]C[5])(COO){1|N<2>}	O(CC[5]O)	121.5890	0.000	1	121.5890	0.000	1	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	123.1500	1.645	28	123.2347	2.434	32	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|S<1>}	O(CC[5]O)	123.6970	0.434	2	123.2347	2.434	32	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|S<2>}	O(CC[5]O)	123.9570	0.718	2	123.2347	2.434	32	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	125.5030	0.000	1	125.5030	0.000	1	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OCo)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OCo)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	117.8360	0.580	2	117.8360	0.336	2	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	117.7470	1.032	9	117.7470	1.065	9	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	122.2415	0.298	2	122.2415	0.089	2	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OLi)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OLi)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	113.2360	0.692	3	113.2360	0.479	3	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OMn)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OMn)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	116.3690	0.000	1	116.3690	0.000	1	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(ONi)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(ONi)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	116.9545	0.281	2	116.9545	0.079	2	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(OZn)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OZn)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)	116.1590	0.057	2	116.1590	0.003	2	121.2032	12.233	60	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(Se[5]C[5,3x6])(COO)	O(CC[5]O)	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(Se[5]C[5,3x6])(COO){3|C<3>}	O(CC[5]O)	123.8300	0.000	1	123.8300	0.000	1	123.0545	4.069	4	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(COO)	O(CC[5]O)	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(COO){2|N<3>}	O(CC[5]O)	125.0990	0.000	1	125.0990	0.000	1	123.0545	4.069	4	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]N[5]H)(Se[5]C[5])(COO)	O(CC[5]O)	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]N[5]H)(Se[5]C[5])(COO){1|C<3>}	O(CC[5]O)	122.9580	0.000	1	122.9580	0.000	1	123.0545	4.069	4	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(C[5]Se[5]C[5])(OH)(O)	C[5](C[5]Se[5]H)(Se[5]C[5])(COO)	O(CC[5]O)	C(C[5]Se[5]C[5])(OH)(O)	C[5](C[5]Se[5]H)(Se[5]C[5])(COO){1|S<2>}	O(CC[5]O)	120.3310	0.000	1	120.3310	0.000	1	123.0545	4.069	4	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OPt)(O)	C[5](N[5]C[5]Pt)(C[5]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OPt)(O)	C[5](N[5]C[5]Pt)(C[5]C[5])(COO){1|O<1>}	O(CC[5]O)	121.8190	2.167	2	121.8190	4.694	2	121.8190	4.694	2	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[5,5]C[6a])(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[5,5]C[6a])(N[5]N[5])(COO){2|C<4>,3|C<3>}	O(CC[5]O)	123.6700	0.373	2	123.6700	0.139	2	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){1|C<4>,4|C<3>}	O(CC[5]O)	122.2875	0.375	2	122.4618	0.404	6	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){2|C<4>,3|C<3>}	O(CC[5]O)	122.5490	0.772	4	122.4618	0.404	6	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OCd)(O)	C[5](N[5]C[5]Cd)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OCd)(O)	C[5](N[5]C[5]Cd)(N[5]N[5])(COO){2|H<1>}	O(CC[5]O)	119.1910	0.000	1	119.1910	0.000	1	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OCd)(O)	C[5](N[5]N[5]Cd)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OCd)(O)	C[5](N[5]N[5]Cd)(N[5]N[5])(COO){1|Cd<6>}	O(CC[5]O)	118.6440	0.000	1	118.6440	0.000	1	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OCu)(O)	C[5](N[5]C[5]Cu)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OCu)(O)	C[5](N[5]C[5]Cu)(N[5]N[5])(COO){2|H<1>}	O(CC[5]O)	121.3065	0.377	2	121.3065	0.142	2	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OFe)(O)	C[5](N[5]C[5]Fe)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OFe)(O)	C[5](N[5]C[5]Fe)(N[5]N[5])(COO){1|H<1>,1|N<3>}	O(CC[5]O)	122.2190	1.488	2	122.2190	2.213	2	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OH)(O)	C[5](N[5]C[5]H)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OH)(O)	C[5](N[5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>}	O(CC[5]O)	119.9282	1.732	6	119.9282	3.001	6	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OMn)(O)	C[5](N[5]N[5]Mn)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OMn)(O)	C[5](N[5]N[5]Mn)(N[5]N[5])(COO){1|Mn<6>}	O(CC[5]O)	118.6527	0.218	4	118.6527	0.048	4	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(ONi)(O)	C[5](N[5]N[5]Ni)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(ONi)(O)	C[5](N[5]N[5]Ni)(N[5]C[5])(COO){1|Ni<6>,1|H<1>}	O(CC[5]O)	119.5860	0.000	1	119.5860	0.000	1	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(OP)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]2)(OP)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5])(COO){2|C<3>,4|H<1>}	O(CC[5]O)	126.1440	0.000	1	126.1440	0.000	1	121.0349	4.643	26	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:O[5]-2:C-3:	C-3:	C(C[5]N[5]O[5])(ONi)(O)	C[5](N[5]C[5]Ni)(O[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]O[5])(ONi)(O)	C[5](N[5]C[5]Ni)(O[5]C[5])(COO){1|C<4>,3|H<1>}	O(CC[5]O)	119.4220	0.000	1	119.4220	0.000	1	119.4220	0.000	1	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:S[5]-2:C-3:	C-3:	C(C[5]N[5]S[5])(OCd)(O)	C[5](N[5]C[5]Cd)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]S[5])(OCd)(O)	C[5](N[5]C[5]Cd)(S[5]C[5])(COO){2|H<1>}	O(CC[5]O)	116.3120	0.000	1	116.3120	0.000	1	117.5560	1.205	3	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:S[5]-2:C-3:	C-3:	C(C[5]N[5]S[5])(OCo)(O)	C[5](N[5]C[5]Co)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]S[5])(OCo)(O)	C[5](N[5]C[5]Co)(S[5]C[5])(COO){2|H<1>}	O(CC[5]O)	117.9670	0.000	1	117.9670	0.000	1	117.5560	1.205	3	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:S[5]-2:C-3:	C-3:	C(C[5]N[5]S[5])(ONi)(O)	C[5](N[5]C[5]Ni)(S[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]S[5])(ONi)(O)	C[5](N[5]C[5]Ni)(S[5]C[5])(COO){2|H<1>}	O(CC[5]O)	118.3890	0.000	1	118.3890	0.000	1	117.5560	1.205	3	121.7729	9.751	124	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:N-2:O-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(NC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5,6a]N[5])(NC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]N)	118.0400	0.000	1	118.0400	0.000	1	118.0400	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:N-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC)(O)	C[5](C[5]C[5]C)2(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC)(O)	C[5](C[5]C[5]C)2(CNO){2|C<3>}	O(CC[5]N)	123.2250	0.000	1	123.2250	0.000	1	123.2250	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:N-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(NC)(O)	C[5](N[5]C[6a]C[5])2(CNO)	O(CC[5]N)	C(C[5]N[5]2)(NC)(O)	C[5](N[5]C[6a]C[5])2(CNO){4|C<3>,4|H<1>}	O(CC[5]N)	115.6980	0.000	1	115.6980	0.000	1	115.6980	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-3:P[5]-3:C-3:	C-3:	C(C[5]C[5,5]P[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]P[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	124.8510	0.212	2	124.8510	0.045	2	124.8510	0.045	2	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO){3|C<3>}	O(CC[5]O)	127.1725	0.255	2	127.1725	0.065	2	126.2707	2.472	3	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]H)(COO){1|N<3>,2|C<3>,2|C<4>}	O(CC[5]O)	124.4670	0.000	1	124.4670	0.000	1	126.2707	2.472	3	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]S[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]S[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	124.1490	0.000	1	124.1490	0.000	1	124.1800	0.002	2	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]Se[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]Se[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	124.2110	0.000	1	124.2110	0.000	1	124.1800	0.002	2	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5,6]-3:C-3:	C-3:	C(C[5]C[5,6]2)(OH)(O)	C[5](C[5,6]C[5,6]C[6])2(COO)	O(CC[5]O)	C(C[5]C[5,6]2)(OH)(O)	C[5](C[5,6]C[5,6]C[6])2(COO){2|C<3>,2|H<1>,2|N<3>}	O(CC[5]O)	122.2170	1.537	3	122.2170	2.363	3	122.2170	2.363	3	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]C[6])(C[5]C[5,5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]C[6])(C[5]C[5,5]C)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(CC[5]O)	124.0800	0.000	1	124.0800	0.000	1	123.4640	1.143	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO){1|C<4>,1|H<1>,3|O<2>}	O(CC[5]O)	122.0920	0.000	2	122.8300	1.634	3	123.4640	1.143	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5]O)	124.3060	0.000	1	122.8300	1.634	3	123.4640	1.143	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]Se[5]N)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]Se[5]N)(COO){2|C<4>,2|H<1>}	O(CC[5]O)	124.2350	0.000	1	124.2350	0.000	1	123.4640	1.143	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]N[6])(C[5]Se[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]N[6])(C[5]Se[5]C)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[5]O)	123.9790	0.000	1	123.9790	0.000	1	123.4640	1.143	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[5]O)	123.4650	0.000	1	123.4650	0.000	1	124.5383	5.999	3	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(COO){2|H<1>,3|C<3>}	O(CC[5]O)	122.8090	0.000	1	122.8090	0.000	1	124.5383	5.999	3	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(COO){3|C<3>}	O(CC[5]O)	127.3410	0.000	1	127.3410	0.000	1	124.5383	5.999	3	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(ORe)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]Re)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5])(ORe)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]Re)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	122.7092	0.530	6	122.7092	0.281	6	121.9447	2.557	8	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(OZn)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]Zn)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5])(OZn)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]Zn)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	120.7630	0.000	1	120.7630	0.000	1	121.9447	2.557	8	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(OZn)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]Zn)(COO)	O(CC[5]O)	C(C[5]C[5,6a]N[5])(OZn)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]Zn)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	118.5400	0.000	1	118.5400	0.000	1	121.9447	2.557	8	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]C[5]N)(COO){1|C<2>,1|C<3>,1|O<2>}	O(CC[5]O)	122.5690	0.000	1	122.5690	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]O)(COO){1|C<4>,2|C<3>}	O(CC[5]O)	123.4365	0.855	2	123.4365	0.731	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]N)(COO){1|C<3>,1|O<2>}	O(CC[5]O)	123.2560	0.119	2	123.2560	0.014	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]O[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]O[5]N)(COO){1|C<3>,1|C<4>}	O(CC[5]O)	122.5570	0.000	1	122.5570	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(COO){2|C<3>}	O(CC[5]O)	124.7830	0.000	1	124.7830	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]N)(COO){2|C<3>}	O(CC[5]O)	122.3960	0.000	1	122.3960	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO){4|C<3>}	O(CC[5]O)	124.0164	0.631	5	124.0164	0.398	5	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO){2|C<3>}	O(CC[5]O)	127.6470	0.000	1	127.6470	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO){1|Ru<10>,2|C<4>,3|C<3>}	O(CC[5]O)	125.6170	0.000	1	125.6170	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|C<3>,1|C<4>}	O(CC[5]O)	126.0500	0.000	1	126.0733	0.187	18	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|C<3>,1|O<2>}	O(CC[5]O)	126.1660	0.000	1	126.0733	0.187	18	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|H<1>,1|S<4>}	O(CC[5]O)	124.9890	0.000	1	126.0733	0.187	18	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){2|C<3>}	O(CC[5]O)	126.1410	0.371	15	126.0733	0.187	18	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]N)(COO){2|C<3>}	O(CC[5]O)	124.5050	0.403	3	124.5050	0.163	3	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO){1|C<3>,2|C<4>}	O(CC[5]O)	124.2240	0.000	1	124.2240	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]P)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]P)(COO){1|C<3>,1|O<1>,1|O<2>}	O(CC[5]O)	123.3860	0.000	1	123.3860	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]S)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]S)(COO){2|C<3>}	O(CC[5]O)	125.5832	1.311	6	125.5832	1.718	6	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]C)(COO){1|H<1>}	O(CC[5]O)	125.8190	0.000	1	125.8190	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]O[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]O[5]N)(COO){1|C<3>,1|C<4>}	O(CC[5]O)	124.0610	0.000	1	124.0610	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]P[5]C)(COO){4|C<3>}	O(CC[5]O)	123.7280	0.000	1	123.7280	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|C<3>,1|H<1>}	O(CC[5]O)	125.0847	0.394	3	125.4975	1.515	33	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|C<4>,2|C<3>}	O(CC[5]O)	122.1840	0.000	1	125.4975	1.515	33	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|Ni<4>,1|C<3>,1|C<4>}	O(CC[5]O)	125.0330	0.730	2	125.4975	1.515	33	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|O<2>,2|C<4>}	O(CC[5]O)	123.8360	0.000	1	125.4975	1.515	33	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){2|C<3>}	O(CC[5]O)	125.7723	1.114	26	125.4975	1.515	33	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Cl)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Cl)(C[5]C[5]C)(COO){2|C<3>}	O(CC[5]O)	125.5530	0.044	2	125.5530	0.002	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]N[5]C)(COO){1|C<4>}	O(CC[5]O)	127.1825	0.319	2	127.1825	0.102	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]O[5]O)(COO){1|C<3>,1|C<4>}	O(CC[5]O)	124.8370	0.000	1	124.8370	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)	126.2720	1.086	2	126.2720	1.180	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]N)(COO){2|H<1>}	O(CC[5]O)	123.5910	0.000	1	123.5910	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(COO){1|C<3>}	O(CC[5]O)	124.9740	0.000	1	124.9740	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O[5])(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O[5])(C[5]C[5]O)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)	124.7640	0.000	1	124.7640	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Si)(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Si)(C[5]C[5]O)(COO){1|S<4>,3|H<1>}	O(CC[5]O)	123.5510	0.000	1	123.5510	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6]O[5])(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6]O[5])(C[5]C[5]O)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)	126.2250	0.000	1	126.2250	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,3|C<4>}	O(CC[5]O)	124.4020	0.000	1	124.9690	0.643	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	125.5360	0.000	1	124.9690	0.643	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){1|C<2>,2|H<1>,3|C<3>}	O(CC[5]O)	124.7650	0.000	1	125.5776	1.544	8	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){1|C<4>,4|C<3>}	O(CC[5]O)	122.8620	0.000	1	125.5776	1.544	8	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	126.3693	0.254	4	125.5776	1.544	8	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){4|C<3>}	O(CC[5]O)	125.7585	0.081	2	125.5776	1.544	8	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(COO){4|C<3>}	O(CC[5]O)	124.0890	0.615	4	124.0890	0.378	4	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	123.1900	0.000	1	123.1900	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	126.7100	0.000	1	126.7100	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)	124.3450	0.000	1	125.5270	2.794	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	126.7090	0.000	1	125.5270	2.794	2	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]N[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]N[5]N)(COO){1|Cu<6>,1|H<1>}	O(CC[5]O)	123.7780	0.881	4	123.7780	0.776	4	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]O[5]O)(COO)	O(CC[5]O)	125.2350	0.000	1	125.2350	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]O)(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]O)(C[5]P[5]C)(COO){2|O<2>}	O(CC[5]O)	123.0580	0.000	1	123.0580	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]S)(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]S)(C[5]P[5]C)(COO){2|O<2>}	O(CC[5]O)	122.1050	0.000	1	122.1050	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]Se[5]C)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]Se[5]C)(C[5]C[5]N)(COO){1|N<2>}	O(CC[5]O)	125.2280	0.000	1	125.2280	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO){2|C<3>}	O(CC[5]O)	128.8450	0.000	1	128.8450	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO){2|C<3>}	O(CC[5]O)	124.2750	0.000	1	124.2750	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]N[5]C)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]N[5]C)(C[5]N[5]H)(COO){1|Co<6>,1|H<1>}	O(CC[5]O)	122.2490	0.000	1	122.2490	0.000	1	125.1400	1.937	121	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OBe)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OBe)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){2|H<1>}	O(CC[5]O)	118.0380	0.000	1	118.0380	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OBe)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OBe)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	116.2620	0.000	1	116.2620	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(COO){1|O<2>,3|C<3>}	O(CC[5]O)	123.9870	0.000	1	123.9870	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	125.0880	0.000	1	125.0880	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	123.7360	0.000	1	123.7360	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	125.0150	0.000	1	125.0150	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	123.9750	0.000	1	123.6230	5.443	3	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,2|H<1>}	O(CC[5]O)	121.1340	0.000	1	123.6230	5.443	3	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|O<2>,2|C<3>}	O(CC[5]O)	125.7600	0.000	1	123.6230	5.443	3	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<2>,2|C<3>,2|H<1>}	O(CC[5]O)	123.0600	0.000	1	123.0600	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	125.6840	0.000	1	125.6840	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(COO){1|C<3>}	O(CC[5]O)	122.2360	0.000	1	122.2360	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]O[5]O)(N[5]N[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]O[5]O)(N[5]N[5]O)(COO){1|C<4>}	O(CC[5]O)	123.2250	0.000	1	123.2250	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Co<6>,1|C<3>}	O(CC[5]O)	122.4060	0.187	2	122.2660	0.041	4	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Sr<8>,1|C<3>}	O(CC[5]O)	122.0590	0.000	1	122.2660	0.041	4	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Zn<6>,1|C<3>}	O(CC[5]O)	122.1930	0.000	1	122.2660	0.041	4	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	120.0245	0.532	2	120.0245	0.284	2	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	119.5897	0.371	3	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ca<7>,1|C<4>}	O(CC[5]O)	119.6715	0.566	2	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|C<4>}	O(CC[5]O)	120.2100	0.000	1	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|H<1>}	O(CC[5]O)	121.7275	0.074	2	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<3>}	O(CC[5]O)	119.0380	0.000	1	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<4>}	O(CC[5]O)	120.2531	1.127	7	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|H<1>}	O(CC[5]O)	120.7660	1.612	2	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<3>}	O(CC[5]O)	118.2050	0.000	1	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<4>}	O(CC[5]O)	120.6100	0.201	2	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|H<1>}	O(CC[5]O)	121.7075	0.217	2	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<3>}	O(CC[5]O)	117.8190	0.000	1	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<4>}	O(CC[5]O)	119.6965	0.715	4	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|H<1>}	O(CC[5]O)	121.9670	0.000	1	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ni<6>,1|C<4>}	O(CC[5]O)	120.6240	0.000	1	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Os<6>,1|H<1>}	O(CC[5]O)	121.4300	0.000	1	120.2447	1.370	31	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]H)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]H)(N[5]C[5]H)(COO){2|H<1>}	O(CC[5]O)	122.8125	0.395	2	122.8125	0.156	2	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMg)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMg)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	116.2280	1.099	2	116.1248	0.462	4	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMg)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMg)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){2|H<1>}	O(CC[5]O)	116.0215	0.367	2	116.1248	0.462	4	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OSn)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OSn)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	117.5860	0.687	2	117.5860	0.472	2	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OZn)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OZn)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	120.5660	0.000	1	120.5660	0.000	1	120.6739	5.742	59	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:P[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](C[5]C[5]C)(P[5]C[5]2)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](C[5]C[5]C)(P[5]C[5]2)(COO){2|C<4>,3|C<3>}	O(CC[5]O)	126.1895	1.344	2	126.1895	1.807	2	126.1895	1.807	2	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-3:C-3:	C-3:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(COO)	O(CC[5]O)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(COO){2|C<3>}	O(CC[5]O)	125.5120	0.000	1	125.5120	0.000	1	125.5120	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[4,5]-3:C[5]-3:C-3:	C-3:	C(C[5]N[4,5]C[5])(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO)	O(CC[5]O)	C(C[5]N[4,5]C[5])(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO){1|O<1>,2|C<4>,2|H<1>}	O(CC[5]O)	124.3200	0.000	1	124.3200	0.000	1	124.3200	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,5]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,5]C[5])(OC)(O)	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]C)(COO)	O(CC[5]O)	C(C[5]N[5,5]C[5])(OC)(O)	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]C)(COO){1|C<3>,1|O<1>,3|C<4>}	O(CC[5]O)	121.6070	0.000	1	121.6070	0.000	1	121.6070	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,5a]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,5a]C[5])(OC)(O)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]N[5,5a]C[5])(OC)(O)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	O(CC[5]O)	122.8020	0.000	1	122.8020	0.000	1	122.8020	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO)	O(CC[5]O)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO){1|N<2>,1|O<2>,2|F<1>}	O(CC[5]O)	126.0710	0.000	1	126.0710	0.000	1	124.9913	4.293	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]C)(COO)	O(CC[5]O)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]C)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	124.5630	0.000	1	124.5630	0.000	1	124.9913	4.293	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]Pt)(COO)	O(CC[5]O)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]Pt)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	127.5910	0.000	1	127.5910	0.000	1	124.9913	4.293	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(COO)	O(CC[5]O)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(COO){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	122.9350	0.000	1	122.9350	0.000	1	124.9913	4.293	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	O(CC[5]O)	124.3940	2.901	2	124.3940	8.413	2	124.9913	4.293	6	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6a]C[5])(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(COO)	O(CC[5]O)	C(C[5]N[5,6a]C[5])(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	124.5450	0.000	1	124.5450	0.000	1	124.5450	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(COO){2|O<2>,4|C<3>}	O(CC[5]O)	122.9360	0.000	1	122.9360	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pd)(C[5]O[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pd)(C[5]O[5]H)(COO){1|C<3>}	O(CC[5]O)	123.1570	0.000	1	123.1570	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pt)(C[5]O[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pt)(C[5]O[5]H)(COO){1|C<3>}	O(CC[5]O)	122.2240	0.000	1	122.2240	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(COO){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	123.1760	0.000	1	123.1760	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	122.7820	0.000	1	122.7820	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Mo)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Mo)(C[5]N[5]C)(COO){1|Mo<8>}	O(CC[5]O)	123.3957	0.489	3	123.3957	0.239	3	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO){1|B<4>,1|C<4>}	O(CC[5]O)	122.9465	2.897	6	122.9465	8.393	6	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCa)(O)	C[5](N[5]C[5]Ca)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCa)(O)	C[5](N[5]C[5]Ca)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	118.5160	0.486	2	118.5160	0.237	2	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCd)(O)	C[5](N[5]C[5]Cd)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCd)(O)	C[5](N[5]C[5]Cd)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	118.5990	0.000	1	117.8867	0.381	3	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCd)(O)	C[5](N[5]C[5]Cd)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCd)(O)	C[5](N[5]C[5]Cd)(C[5]N[5]C)(COO){2|H<1>}	O(CC[5]O)	117.5305	0.033	2	117.8867	0.381	3	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCd)(O)	C[5](N[5]N[5]Cd)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCd)(O)	C[5](N[5]N[5]Cd)(C[5]C[5]H)(COO){2|H<1>}	O(CC[5]O)	118.7870	0.000	1	118.7870	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	118.7090	0.000	1	120.0029	6.417	14	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	118.4714	0.639	7	120.0029	6.417	14	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO){1|Co<6>,1|H<1>}	O(CC[5]O)	123.7865	0.359	4	120.0029	6.417	14	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO){2|H<1>}	O(CC[5]O)	118.4430	0.602	2	120.0029	6.417	14	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]N[5]H)(COO){2|H<1>}	O(CC[5]O)	118.1245	0.012	2	118.1245	0.000	2	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]O[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]C[5]Co)(C[5]O[5]H)(COO){1|H<1>}	O(CC[5]O)	119.6900	0.000	1	119.6900	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]N[5]Co)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]N[5]Co)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	120.4583	1.815	4	120.1540	2.200	6	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]N[5]Co)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]N[5]Co)(C[5]C[5]H)(COO){2|H<1>}	O(CC[5]O)	119.5455	0.052	2	120.1540	2.200	6	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]N[5]Co)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]N[5]Co)(C[5]C[5]N)(COO){1|Co<6>,1|H<1>}	O(CC[5]O)	122.6280	0.000	1	122.6280	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]O[5]Co)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](N[5]O[5]Co)(C[5]C[5]H)(COO){1|C<4>}	O(CC[5]O)	118.9890	0.000	1	118.9890	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]C[5]Cu)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]C[5]Cu)(C[5]N[5]H)(COO){2|H<1>}	O(CC[5]O)	121.9340	0.000	1	121.9340	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	117.2050	0.000	1	120.2689	1.635	9	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	120.4040	0.000	1	120.2689	1.635	9	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO){1|Cu<5>,1|C<3>}	O(CC[5]O)	120.8705	0.783	4	120.2689	1.635	9	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO){1|Cu<5>,1|H<1>}	O(CC[5]O)	120.7870	0.000	1	120.2689	1.635	9	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(COO){2|C<4>}	O(CC[5]O)	120.2710	0.342	2	120.2689	1.635	9	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCu)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]N)(COO){1|Cu<5>,1|H<1>}	O(CC[5]O)	121.9240	0.000	1	121.9240	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OFe)(O)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OFe)(O)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	118.5910	0.000	1	118.6882	0.340	5	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OFe)(O)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OFe)(O)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	118.5480	0.437	2	118.6882	0.340	5	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OFe)(O)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OFe)(O)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO){2|H<1>}	O(CC[5]O)	118.8770	1.024	2	118.6882	0.340	5	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OH)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OH)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(COO){1|Mn<8>,3|C<3>}	O(CC[5]O)	123.2030	0.000	1	123.2030	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	118.2160	0.000	1	118.3190	0.123	6	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	118.3333	0.447	4	118.3190	0.123	6	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO){2|H<1>}	O(CC[5]O)	118.3650	0.000	1	118.3190	0.123	6	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]C[5]Mn)(C[5]N[5]H)(COO){2|H<1>}	O(CC[5]O)	118.3380	0.000	1	118.3380	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]N[5]Mn)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]N[5]Mn)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	118.7500	0.239	3	119.5190	2.404	4	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]N[5]Mn)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OMn)(O)	C[5](N[5]N[5]Mn)(C[5]C[5]H)(COO){1|Mn<6>,1|C<3>}	O(CC[5]O)	121.8260	0.000	1	119.5190	2.404	4	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]C[5]Ni)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]C[5]Ni)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	117.8670	0.000	1	117.9355	0.009	2	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]C[5]Ni)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]C[5]Ni)(C[5]N[5]C)(COO){1|Ni<6>,1|H<1>}	O(CC[5]O)	118.0040	0.000	1	117.9355	0.009	2	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]C[5]Ni)(C[5]N[5]H)(COO){2|H<1>}	O(CC[5]O)	120.6090	0.000	1	120.6090	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	119.8850	0.989	2	119.5510	0.589	4	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO){1|C<4>,1|H<1>}	O(CC[5]O)	119.6310	0.000	1	119.5510	0.589	4	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ONi)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO){1|Ni<6>,1|H<1>}	O(CC[5]O)	118.8030	0.000	1	119.5510	0.589	4	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OOs)(O)	C[5](N[5]C[5]Os)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OOs)(O)	C[5](N[5]C[5]Os)(C[5]N[5]C)(COO){2|H<1>}	O(CC[5]O)	120.2330	0.000	1	120.2330	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ORe)(O)	C[5](N[5]N[5]Re)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ORe)(O)	C[5](N[5]N[5]Re)(C[5]N[5]H)(COO){1|C<4>}	O(CC[5]O)	120.3293	0.345	4	120.3293	0.119	4	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(ORh)(O)	C[5](N[5]C[5]Rh)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(ORh)(O)	C[5](N[5]C[5]Rh)(C[5]N[5]H)(COO){1|Rh<8>,1|H<1>}	O(CC[5]O)	122.3590	0.000	1	122.3590	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OSn)(O)	C[5](N[5]N[5]Sn)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OSn)(O)	C[5](N[5]N[5]Sn)(C[5]C[5]H)(COO){1|Sn<7>,1|C<3>}	O(CC[5]O)	119.9980	0.441	2	119.9980	0.195	2	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OTc)(O)	C[5](N[5]C[5]Tc)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OTc)(O)	C[5](N[5]C[5]Tc)(C[5]N[5]H)(COO){2|H<1>}	O(CC[5]O)	120.3460	0.000	1	120.3460	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OZn)(O)	C[5](N[5]N[5]Zn)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OZn)(O)	C[5](N[5]N[5]Zn)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	119.3800	0.000	1	119.3800	0.000	1	120.1967	4.330	90	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[5]C)2(COO){2|C<4>}	O(CC[5]O)	118.6650	0.000	1	118.6650	0.000	1	119.2632	1.942	9	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO)	O(CC[5]O)	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO){2|C<3>,4|H<1>}	O(CC[5]O)	118.0900	0.000	1	118.0900	0.000	1	119.2632	1.942	9	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(OCd)(O)	C[5](N[5]C[5,6a]Cd)(N[5]C[5,6a]H)(COO)	O(CC[5]O)	C(C[5]N[5]2)(OCd)(O)	C[5](N[5]C[5,6a]Cd)(N[5]C[5,6a]H)(COO){2|C<3>}	O(CC[5]O)	118.4620	2.524	2	118.4620	6.372	2	119.2632	1.942	9	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(OCo)(O)	C[5](N[5]C[5]Co)(N[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]N[5]2)(OCo)(O)	C[5](N[5]C[5]Co)(N[5]C[5]H)(COO){2|H<1>}	O(CC[5]O)	121.4530	0.000	1	121.4530	0.000	1	119.2632	1.942	9	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(OMn)(O)	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]H)(COO)	O(CC[5]O)	C(C[5]N[5]2)(OMn)(O)	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]H)(COO){2|C<3>}	O(CC[5]O)	119.7895	0.493	2	119.7895	0.243	2	119.2632	1.942	9	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(ONi)(O)	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(COO)	O(CC[5]O)	C(C[5]N[5]2)(ONi)(O)	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(COO){2|C<3>}	O(CC[5]O)	119.8510	0.000	1	119.8510	0.000	1	119.2632	1.942	9	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(OSi)(O)	C[5](N[5]C[5]C)2(COO)	O(CC[5]O)	C(C[5]N[5]2)(OSi)(O)	C[5](N[5]C[5]C)2(COO){2|C<4>}	O(CC[5]O)	118.8070	0.000	1	118.8070	0.000	1	119.2632	1.942	9	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:P-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(PGe)(O)	C[5](N[5]C[6a]C[5])2(COP)	O(CC[5]P)	C(C[5]N[5]2)(PGe)(O)	C[5](N[5]C[6a]C[5])2(COP){2|H<1>,4|C<3>}	O(CC[5]P)	113.6930	0.000	1	113.6930	0.000	1	114.1185	0.362	2	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:P-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(PSn)(O)	C[5](N[5]C[6a]C[5])2(COP)	O(CC[5]P)	C(C[5]N[5]2)(PSn)(O)	C[5](N[5]C[6a]C[5])2(COP){2|H<1>,4|C<3>}	O(CC[5]P)	114.5440	0.000	1	114.5440	0.000	1	114.1185	0.362	2	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:S-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(SRu)(O)	C[5](N[5]C[6a]C[5])2(COS)	O(CC[5]S)	C(C[5]N[5]2)(SRu)(O)	C[5](N[5]C[6a]C[5])2(COS){4|C<3>,4|H<1>}	O(CC[5]S)	117.0130	0.000	1	117.0130	0.000	1	117.0130	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:Se-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(SeC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CSeO)	O(CC[5]Se)	C(C[5]C[5,6a]C[5])(SeC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CSeO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5]Se)	125.3640	0.000	1	125.3640	0.000	1	125.3640	0.000	1	122.4998	9.399	326	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[4,5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[4,5]C[5])(OC)(O)	C[5](C[4,5]C[4,5]C[4])(C[5]C[6a]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[4,5]C[5])(OC)(O)	C[5](C[4,5]C[4,5]C[4])(C[5]C[6a]C[5]H)(COO){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)	123.0070	0.000	1	123.0070	0.000	1	123.0070	0.000	1	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO){1|C<2>,1|N<3>,2|C<3>,3|H<1>}	O(CC[5]O)	124.2027	0.432	4	124.2027	0.186	4	124.2027	0.186	4	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[5]HH)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	129.1790	0.000	1	129.1790	0.000	1	126.9100	7.165	3	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	O(CC[5]O)	127.5930	0.000	1	127.5930	0.000	1	126.9100	7.165	3	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CC)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CC)(COO){4|C<3>}	O(CC[5]O)	123.9580	0.000	1	123.9580	0.000	1	126.9100	7.165	3	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO){3|C<3>}	O(CC[5]O)	123.3470	0.000	1	123.3470	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]OO)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]OO)(COO){1|C<3>,1|C<4>}	O(CC[5]O)	123.6970	0.000	1	123.6970	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	125.3710	0.000	1	125.3710	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO){1|C<4>,4|C<3>}	O(CC[5]O)	125.4050	0.000	1	125.4050	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]H)(C[5]S[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]H)(C[5]S[5]HH)(COO){2|C<4>,2|O<1>}	O(CC[5]O)	125.0870	0.000	1	125.0870	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(COO){4|C<3>}	O(CC[5]O)	123.3240	0.000	1	123.3240	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(COO){2|C<2>,4|C<3>}	O(CC[5]O)	126.0890	0.000	1	126.0890	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(COO){2|C<2>,4|C<3>}	O(CC[5]O)	122.0660	0.000	1	122.0660	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO){1|C<4>,3|C<3>}	O(CC[5]O)	123.1480	0.000	1	123.1480	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]S[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]S[5]HH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	125.8190	0.000	1	125.8190	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO){1|C<4>,1|S<4>,3|C<3>}	O(CC[5]O)	123.1860	0.000	1	123.0200	0.055	2	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO){1|S<4>,4|C<3>}	O(CC[5]O)	122.8540	0.000	1	123.0200	0.055	2	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	123.5920	0.000	1	123.5920	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CO)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CO)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)	123.1805	0.329	2	123.1805	0.108	2	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5,6]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5,6]HH)(COO){4|C<3>}	O(CC[5]O)	127.4175	0.257	2	127.4175	0.066	2	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	124.6560	0.000	1	124.6560	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(COO){4|C<3>}	O(CC[5]O)	126.6100	0.000	1	126.6100	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]S[5])(C[5]C[5]CH)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]S[5])(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	123.9920	0.000	1	123.9920	0.000	1	124.4719	2.524	20	124.6424	3.048	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[3,5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[3,5]N[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[3,5]N[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO){1|H<1>,1|O<1>,2|C<2>,2|C<3>}	O(CC[5]O)	121.1590	0.000	1	121.1590	0.000	1	121.1590	0.000	1	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	125.5580	0.000	1	125.5580	0.000	1	123.4808	4.368	4	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO){1|N<2>,2|C<3>,2|O<1>}	O(CC[5]O)	121.2970	0.000	1	121.2970	0.000	1	123.4808	4.368	4	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]N[5,6])(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]N[5,6])(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	122.1170	0.000	1	122.1170	0.000	1	123.4808	4.368	4	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5]3)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5]3)(N[5]N[5])(COO){1|C<4>,1|N<2>,1|O<1>,2|C<2>,2|C<3>}	O(CC[5]O)	124.9510	0.000	1	124.9510	0.000	1	123.4808	4.368	4	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]N[5])(COO){1|C<4>,2|C<3>}	O(CC[5]O)	124.9570	0.000	1	124.9570	0.000	1	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO){1|C<3>,1|N<3>}	O(CC[5]O)	120.9610	0.000	1	120.9610	0.000	1	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	124.2750	0.000	1	124.2750	0.000	1	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO){1|C<3>,1|C<4>}	O(CC[5]O)	124.1713	1.095	3	124.1713	1.198	3	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5])(COO){1|C<3>,2|H<1>}	O(CC[5]O)	125.2540	0.000	1	125.2540	0.000	1	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[5]O)	122.2770	0.460	2	122.3535	0.195	6	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	121.9080	0.000	1	122.3535	0.195	6	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|H<1>,2|C<3>}	O(CC[5]O)	122.5530	0.465	3	122.3535	0.195	6	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(COO){1|C<3>,1|H<1>}	O(CC[5]O)	125.0590	0.000	1	125.0590	0.000	1	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO){1|H<1>,3|C<3>}	O(CC[5]O)	124.8800	0.000	1	124.8800	0.000	1	123.4681	2.084	15	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:N[5]-2:C-3:	C-3:	C(C[5]N[5]P[5])(OC)(O)	C[5](P[5]N[5]CW)(N[5]C[5])(COO)	O(CC[5]O)	C(C[5]N[5]P[5])(OC)(O)	C[5](P[5]N[5]CW)(N[5]C[5])(COO){1|C<3>}	O(CC[5]O)	122.2690	0.000	1	122.2690	0.000	1	122.2690	0.000	1	123.3034	2.424	21	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[3,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[3,5]C[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[3,5]C[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO){2|C<3>,4|H<1>}	O(CC[5]O)	125.0690	0.000	1	125.0690	0.000	1	123.2790	6.408	2	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[3,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[3,5]C[5])(OH)(O)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[3,5]C[5])(OH)(O)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO){1|C<4>,4|H<1>}	O(CC[5]O)	121.4890	0.000	1	121.4890	0.000	1	123.2790	6.408	2	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[3x5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO){1|C<2>,1|C<4>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)	125.1710	0.000	1	126.0270	1.465	2	126.0270	1.465	2	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[3x5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO){1|C<2>,1|O<1>,1|O<2>,4|C<3>}	O(CC[5]O)	126.8830	0.000	1	126.0270	1.465	2	126.0270	1.465	2	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[4,5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[4,5,6]C[5])(OC)(O)	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[4,5,6]C[5])(OC)(O)	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO){1|O<1>,2|C<3>,3|C<4>}	O(CC[5]O)	124.5130	0.000	1	124.5130	0.000	1	124.5130	0.000	1	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[4,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[4,5]C[5])(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO)	O(CC[5]O)	C(C[5]C[4,5]C[5])(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)	120.2980	0.000	1	120.2980	0.000	1	120.2980	0.000	1	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5,6,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5,6,6]C[5])(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]O[5])(COO)	O(CC[5]O)	C(C[5]C[5,5,6,6]C[5])(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]O[5])(COO){8|C<3>}	O(CC[5]O)	123.3370	0.000	1	123.3370	0.000	1	123.3370	0.000	1	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5,5]-3:C-3:	C-3:	C(C[5]C[5,5]2)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5,5]S[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]2)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5,5]S[5])(COO){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)	126.9410	0.000	1	126.9410	0.000	1	126.9410	0.000	1	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5,6]-3:C-3:	C-3:	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5,6]N[5,6]C[6])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5,6]N[5,6]C[6])(COO){1|O<1>,1|O<2>,1|S<2>,2|H<1>,3|C<3>}	O(CC[5]O)	124.7290	0.000	1	124.7290	0.000	1	123.6975	2.128	2	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5,6]-3:C-3:	C-3:	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]N[5,6]C[6])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]N[5,6]C[6])(COO){1|O<2>,1|S<2>,2|H<1>,4|C<3>}	O(CC[5]O)	122.6660	0.000	1	122.6660	0.000	1	123.6975	2.128	2	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]H)(COO){3|C<4>,3|H<1>}	O(CC[5]O)	126.1170	0.000	1	126.1170	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5,6]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5,6]C)(COO){1|C<4>,1|N<3>,3|C<3>}	O(CC[5]O)	123.2470	0.000	1	123.2470	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	123.2777	0.558	4	123.2777	0.312	4	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|S<3>,2|H<1>,2|O<2>}	O(CC[5]O)	123.5500	0.000	1	123.4993	0.014	4	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[5]O)	123.6450	0.000	1	123.4993	0.014	4	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(CC[5]O)	123.4000	0.000	1	123.4993	0.014	4	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|S<3>,2|O<2>,3|H<1>}	O(CC[5]O)	123.4020	0.000	1	123.4993	0.014	4	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO){3|H<1>,4|C<3>}	O(CC[5]O)	123.7340	1.223	10	123.7340	1.497	10	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5])(COO){1|C<2>,1|O<2>,4|C<3>}	O(CC[5]O)	126.5155	0.319	2	126.5155	0.102	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]C)(COO){2|C<4>,3|H<1>}	O(CC[5]O)	127.7820	0.000	1	127.7820	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)	125.1520	0.000	1	125.1520	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]C)(COO){1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)	123.6740	0.000	1	123.6740	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)	124.1030	0.000	1	124.1835	0.013	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)	124.2640	0.000	1	124.1835	0.013	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]C)(COO){1|C<4>,6|C<3>}	O(CC[5]O)	125.5060	0.000	1	125.5060	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO){1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|C<4>}	O(CC[5]O)	123.9590	0.000	1	123.9590	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|O<1>,3|C<3>,3|N<3>}	O(CC[5]O)	123.8585	0.388	2	123.6856	0.352	5	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	123.5703	0.761	3	123.6856	0.352	5	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[5]O)	124.1690	0.000	1	124.1690	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	125.3670	0.000	1	125.3670	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)	125.0100	0.303	2	125.0100	0.092	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]H)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	126.4365	0.890	2	126.4365	0.793	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[5]O)	125.2330	0.000	1	124.1797	0.612	8	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)	124.3735	0.668	4	124.1797	0.612	8	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)	123.2650	0.000	1	124.1797	0.612	8	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)	124.1870	0.000	1	124.1797	0.612	8	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	O(CC[5]O)	123.2590	0.000	1	124.1797	0.612	8	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]I)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]I)(COO){1|I<1>,4|C<3>}	O(CC[5]O)	124.7160	0.000	1	124.7160	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|C<4>,1|O<1>,4|C<3>}	O(CC[5]O)	123.3090	0.126	2	122.6987	1.125	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)	121.4780	0.000	1	122.6987	1.125	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[5]O)	122.9940	0.000	1	122.9940	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)	123.9050	0.000	1	123.9050	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	123.8790	0.000	1	123.0190	0.556	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)	122.5560	0.000	1	123.0190	0.556	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<3>,2|C<3>,2|O<1>}	O(CC[5]O)	122.6220	0.000	1	123.0190	0.556	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]N)(COO){1|N<3>,2|C<3>,2|O<1>}	O(CC[5]O)	123.8035	0.142	2	123.8035	0.020	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)	123.1680	0.772	3	123.1680	0.597	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)	123.8285	0.786	2	123.8285	0.617	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO){1|S<4>,2|H<1>,4|C<3>}	O(CC[5]O)	124.1840	0.000	1	124.1840	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO){5|C<3>}	O(CC[5]O)	123.8260	0.000	1	123.8260	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO){5|C<3>}	O(CC[5]O)	125.5090	0.000	1	125.5090	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]H)(COO){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5]O)	122.2810	0.000	1	122.2810	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO){1|C<2>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)	121.7020	0.000	1	122.4820	1.217	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO){3|C<3>,4|O<2>}	O(CC[5]O)	123.2620	0.000	1	122.4820	1.217	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO){1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)	124.5907	0.788	3	124.5907	0.621	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]3)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]3)(C[5]N[5]C)(COO){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	O(CC[5]O)	126.5910	0.000	1	126.5910	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){1|N<2>,5|C<3>}	O(CC[5]O)	124.2100	0.000	1	124.2285	0.001	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){2|C<4>,4|C<3>}	O(CC[5]O)	124.2470	0.000	1	124.2285	0.001	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO){2|C<4>,4|C<3>}	O(CC[5]O)	126.1130	0.000	1	126.1130	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO){2|N<2>,3|C<3>}	O(CC[5]O)	125.3540	0.000	1	125.3540	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C)(COO){1|N<2>,3|C<3>}	O(CC[5]O)	122.7815	0.216	2	122.7815	0.047	2	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(CC[5]O)	125.2500	0.000	1	124.0423	1.101	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	123.4385	0.120	2	124.0423	1.101	3	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(OH)(O)	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5,5]C[5])(OH)(O)	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]H)(COO){3|H<1>,4|C<4>}	O(CC[5]O)	121.3850	0.000	1	121.3850	0.000	1	124.0386	1.598	84	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO){4|C<3>}	O(CC[5]O)	126.3180	0.000	1	126.3180	0.000	1	126.3180	0.000	1	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]N[6]H)(C[5]C[5,5,6]C[6a])(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]N[6]H)(C[5]C[5,5,6]C[6a])(COO){1|H<1>,3|C<3>,4|C<4>}	O(CC[5]O)	123.0973	0.259	3	123.0973	0.067	3	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]C[6a])(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	127.4720	0.458	2	127.4720	0.210	2	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]N)(COO){1|C<2>,2|C<3>,2|O<2>}	O(CC[5]O)	124.1340	0.000	1	124.1340	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	124.4340	0.000	1	124.4340	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO){1|C<3>,2|O<2>,4|H<1>}	O(CC[5]O)	123.9190	0.000	1	124.0430	0.013	3	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO){3|C<3>,3|H<1>}	O(CC[5]O)	124.1050	0.059	2	124.0430	0.013	3	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	120.8330	0.000	1	120.8330	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]O)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]O)	124.2160	0.000	1	124.2160	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(COO){1|C<4>,2|H<1>,6|C<3>}	O(CC[5]O)	124.2285	0.015	2	124.2285	0.000	2	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]C)(COO){1|N<2>,5|C<3>}	O(CC[5]O)	122.4630	0.000	1	122.4630	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO){2|H<1>,3|C<3>}	O(CC[5]O)	125.4090	0.000	2	125.4090	0.000	2	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)	122.7720	0.218	2	122.7720	0.047	2	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)	124.1690	0.000	1	124.1690	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	123.8950	0.000	1	123.8950	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	124.1445	1.124	2	124.1445	1.262	2	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)	122.8920	0.000	1	122.8920	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)	123.7800	0.000	1	123.7800	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[5]O)	124.6230	0.000	1	124.6230	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(OH)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO)	O(CC[5]O)	C(C[5]C[5,6]C[5])(OH)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)	120.8250	0.000	1	120.8250	0.000	1	123.9162	2.293	27	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5,6]N[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5,6]N[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5]O)	125.5700	0.000	1	125.5700	0.000	1	125.5700	0.000	1	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO){2|C<4>,2|H<1>}	O(CC[5]O)	124.8015	1.019	2	124.8015	1.038	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]H)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)	123.2790	0.000	1	123.2790	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	124.2393	0.039	3	124.2393	0.001	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	124.0740	0.000	1	124.2987	0.034	4	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)	124.2820	0.000	1	124.2987	0.034	4	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)	124.3180	0.000	1	124.2987	0.034	4	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){6|C<3>}	O(CC[5]O)	124.5210	0.000	1	124.2987	0.034	4	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<2>,5|C<3>}	O(CC[5]O)	122.9140	0.000	1	123.9179	0.299	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	O(CC[5]O)	124.3020	0.000	1	123.9179	0.299	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)	124.3400	0.832	2	123.9179	0.299	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|H<1>,5|C<3>}	O(CC[5]O)	123.6450	0.000	1	123.9179	0.299	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)	123.8220	0.038	2	123.9179	0.299	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){2|C<2>,4|C<3>}	O(CC[5]O)	123.8550	0.000	1	123.9179	0.299	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	124.2210	0.000	1	123.9179	0.299	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	125.2530	0.000	1	124.5145	1.091	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	123.7760	0.000	1	124.5145	1.091	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]C)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[5]O)	123.4110	0.000	1	123.4110	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]O[5]C)(COO){2|C<3>}	O(CC[5]O)	124.9730	0.000	1	124.9730	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	124.9740	0.000	1	124.9740	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]C)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	123.7350	0.000	1	123.7350	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO){1|Br<1>,2|C<4>}	O(CC[5]O)	124.7810	0.000	1	123.9925	1.243	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)	123.2040	0.000	1	123.9925	1.243	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|C<4>}	O(CC[5]O)	122.9960	0.000	1	123.3850	0.303	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|O<2>}	O(CC[5]O)	123.7740	0.000	1	123.3850	0.303	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	121.8595	1.865	2	121.8595	3.477	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){1|C<3>,3|H<1>}	O(CC[5]O)	123.8800	0.434	2	123.9418	0.617	5	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){1|C<4>,3|H<1>}	O(CC[5]O)	122.7710	0.000	1	123.9418	0.617	5	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	124.5890	0.250	2	123.9418	0.617	5	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)	125.9950	0.000	1	125.9950	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	125.4510	0.000	1	124.3485	2.431	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO){2|C<3>}	O(CC[5]O)	123.2460	0.000	1	124.3485	2.431	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(COO){1|O<1>,1|P<4>}	O(CC[5]O)	124.9790	0.000	1	124.9790	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CS)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CS)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)	126.5670	0.000	1	126.5670	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	125.9500	0.000	1	125.9500	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	123.7640	0.000	1	123.7640	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)	125.0028	0.178	6	125.5149	0.629	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO){4|H<1>}	O(CC[5]O)	126.5390	0.278	3	125.5149	0.629	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)	122.7430	0.000	1	123.0035	0.136	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO){1|H<1>,1|O<1>}	O(CC[5]O)	123.2640	0.000	1	123.0035	0.136	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO){1|C<3>,1|O<1>}	O(CC[5]O)	124.6460	0.000	1	124.6460	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]N)(COO){1|O<1>}	O(CC[5]O)	124.6950	0.000	1	124.6950	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	126.0167	0.276	3	126.0167	0.076	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]SeC)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]SeC)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)	125.7420	0.000	1	125.7420	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|S<2>,4|H<1>}	O(CC[5]O)	124.5700	0.000	1	124.5700	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	127.9070	0.000	1	127.9070	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2C[5])(C[5]C[6a]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2C[5])(C[5]C[6a]C[5])(COO){1|Pd<5>,1|C<4>,7|C<3>}	O(CC[5]O)	123.5370	0.000	1	123.5370	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO){2|C<4>,4|C<3>}	O(CC[5]O)	126.1260	0.000	1	124.5755	4.808	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO){6|C<3>}	O(CC[5]O)	123.0250	0.000	1	124.5755	4.808	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)	124.9120	0.000	1	124.9120	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C[6])(C[5]C[6a]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C[6])(C[5]C[6a]C[5])(COO){1|Pd<5>,2|C<4>,6|C<3>}	O(CC[5]O)	125.0400	0.000	1	125.0400	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5,5]H)(COO){1|H<1>,5|C<3>}	O(CC[5]O)	124.2860	0.000	1	124.2860	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<2>,2|H<1>,3|C<3>}	O(CC[5]O)	124.1300	0.000	1	123.9493	0.443	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){2|C<2>,3|C<3>}	O(CC[5]O)	123.2120	0.000	1	123.9493	0.443	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	124.5060	0.000	1	123.9493	0.443	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(COO){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)	124.4215	0.086	2	124.4215	0.007	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(COO){1|S<4>,5|C<3>}	O(CC[5]O)	125.7070	0.000	1	125.7070	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]S[5])(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]S[5])(COO){2|H<1>,4|C<3>}	O(CC[5]O)	126.3110	0.000	1	126.3110	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	123.6680	0.000	1	122.8270	1.415	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO){5|C<3>}	O(CC[5]O)	121.9860	0.000	1	122.8270	1.415	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]F)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]F)(COO){1|S<4>,4|C<3>}	O(CC[5]O)	124.2810	0.000	1	124.2810	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)	126.0240	0.000	1	126.6670	0.827	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	127.3100	0.000	1	126.6670	0.827	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]C[6a]N[5])(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]C[6a]N[5])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)	123.8400	0.000	1	123.8400	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]O[5]C)(COO){1|O<1>,2|C<3>}	O(CC[5]O)	125.8760	0.000	1	125.8760	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(COO){2|C<2>,2|C<3>,2|H<1>}	O(CC[5]O)	121.7510	0.000	1	121.7510	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	123.5370	0.000	1	123.5370	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	122.8859	1.360	7	122.8859	1.850	7	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)	123.9140	1.406	2	123.8264	0.792	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)	122.5970	0.000	1	123.8264	0.792	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,4|C<3>}	O(CC[5]O)	123.7980	0.000	1	123.8264	0.792	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|P<4>,2|C<3>,2|H<1>}	O(CC[5]O)	124.1950	0.000	1	123.8264	0.792	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)	123.5537	0.246	3	123.8264	0.792	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,3|C<3>}	O(CC[5]O)	125.3590	0.000	1	123.8264	0.792	9	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO){1|O<1>,3|C<3>}	O(CC[5]O)	122.3605	0.098	2	122.3605	0.010	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO){1|H<1>,6|C<3>}	O(CC[5]O)	125.9350	0.000	1	125.9350	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO){1|N<2>,2|C<3>}	O(CC[5]O)	123.5880	0.000	1	123.5335	0.006	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO){2|C<3>,2|O<2>}	O(CC[5]O)	123.4790	0.000	1	123.5335	0.006	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)	123.4210	0.000	1	123.8130	1.710	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO){2|C<2>,2|C<3>}	O(CC[5]O)	124.0090	1.786	2	123.8130	1.710	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]H)(COO){2|C<2>,2|C<3>}	O(CC[5]O)	123.0620	0.000	1	123.0620	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(COO){1|O<1>,2|C<3>}	O(CC[5]O)	122.1200	0.000	1	122.1200	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]P[5]C)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]P[5]C)(C[5]C[5]C)(COO){5|C<3>}	O(CC[5]O)	125.6610	0.000	1	125.6610	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,5a]CH)(C[5]N[5,5a]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,5a]CH)(C[5]N[5,5a]N)(COO){2|C<3>}	O(CC[5]O)	125.1370	0.000	1	125.1370	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]N)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]N)(COO){4|C<3>}	O(CC[5]O)	123.5190	0.000	1	123.5190	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO){1|O<1>,2|C<4>}	O(CC[5]O)	124.3510	0.989	2	124.3510	0.977	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO){1|H<1>,2|C<3>}	O(CC[5]O)	125.0840	0.000	1	125.0840	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)	124.6430	0.000	1	124.6430	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>}	O(CC[5]O)	123.0410	0.000	1	123.0410	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	125.4620	0.000	1	125.4620	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	121.9580	0.000	1	121.9580	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]OO)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]OO)(C[5]C[5]C)(COO){2|C<3>}	O(CC[5]O)	124.0230	0.000	1	124.0230	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){4|H<1>}	O(CC[5]O)	121.7850	1.283	2	121.7850	1.645	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(COO){2|C<3>}	O(CC[5]O)	128.7590	0.000	1	128.7590	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)	126.9640	0.000	1	126.9640	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO){1|O<1>,2|C<4>}	O(CC[5]O)	124.8875	1.121	4	124.8875	1.256	4	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(COO){2|H<1>,4|C<3>}	O(CC[5]O)	122.6335	0.578	2	122.6335	0.334	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){4|H<1>}	O(CC[5]O)	118.7410	0.000	1	118.7410	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	O(CC[5]O)	122.4960	0.506	2	122.4960	0.256	2	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)	121.6420	0.000	1	121.6420	0.000	1	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO)	O(CC[5]O)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO){4|C<3>}	O(CC[5]O)	120.1490	0.347	3	120.1490	0.121	3	124.0842	2.512	138	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO){4|C<3>}	O(CC[5]O)	124.3840	1.184	2	124.3840	1.401	2	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO){2|C<3>,2|H<1>}	O(CC[5]O)	123.1275	0.398	4	123.1275	0.158	4	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|C<3>,1|H<1>}	O(CC[5]O)	125.8120	0.000	1	122.7260	19.047	2	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|H<1>,1|N<3>}	O(CC[5]O)	119.6400	0.000	1	122.7260	19.047	2	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|C<4>,3|C<3>}	O(CC[5]O)	125.9010	0.000	1	122.9700	10.504	4	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|F<1>,1|H<1>,2|C<3>}	O(CC[5]O)	120.1675	0.254	2	122.9700	10.504	4	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|H<1>,3|C<3>}	O(CC[5]O)	125.6440	0.000	1	122.9700	10.504	4	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(OCo)(O)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO)	O(CC[5]O)	C(C[5]C[5]N[5])(OCo)(O)	C[5](C[5]C[5]HH)(N[5]C[5]Co)(COO){4|H<1>}	O(CC[5]O)	121.9500	0.000	1	121.9500	0.000	1	123.1200	4.783	13	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	N[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6]C)(C[5]C[5]H)(COO)	O(CC[5]O)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6]C)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[5]O)	125.6585	0.124	2	125.6585	0.015	2	125.6585	0.015	2	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[5]CO)(C[5]O[5]O)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[5]CO)(C[5]O[5]O)(COO){2|H<1>}	O(CC[5]O)	127.0040	0.000	1	127.0040	0.000	1	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]C)(COO){7|C<3>}	O(CC[5]O)	126.1930	0.000	1	126.1930	0.000	1	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]C[5]C)(COO){6|C<3>}	O(CC[5]O)	125.6130	0.000	1	125.6130	0.000	1	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Ge[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Ge[5]C)(COO){3|Cl<1>,5|C<3>}	O(CC[5]O)	122.6820	0.000	1	122.6820	0.000	1	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO){2|Cl<1>,1|C<4>,5|C<3>}	O(CC[5]O)	124.0190	1.619	2	123.3800	2.536	3	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO){3|Cl<1>,5|C<3>}	O(CC[5]O)	122.1020	0.000	1	123.3800	2.536	3	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)	127.2510	0.000	1	127.2510	0.000	1	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]CC)(C[5]C[5]C)(COO){2|C<3>}	O(CC[5]O)	125.3910	0.000	1	125.3910	0.000	1	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO){1|O<1>}	O(CC[5]O)	123.5120	0.000	1	123.4285	0.014	2	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO){1|S<1>}	O(CC[5]O)	123.3450	0.000	1	123.4285	0.014	2	124.6483	3.295	11	124.0578	2.439	287	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:	C[5]-3:O-2:O-1:	C[3,5,6]-4:P[5]-4:C-3:	C-3:	C(C[5]C[3,5,6]P[5])(OC)(O)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO)	O(CC[5]O)	C(C[5]C[3,5,6]P[5])(OC)(O)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO){2|C<4>,2|O<2>,3|H<1>}	O(CC[5]O)	127.7570	0.000	1	127.7570	0.000	1	127.7570	0.000	1	128.5068	2.121	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:	C[5]-3:O-2:O-1:	P[4,5]-4:C[5]-4:C-3:	C-3:	C(C[5]P[4,5]C[5])(OC)(O)	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO)	O(CC[5]O)	C(C[5]P[4,5]C[5])(OC)(O)	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO){1|O<1>,1|P<3>,3|C<4>}	O(CC[5]O)	126.8470	0.000	1	126.8470	0.000	1	126.8470	0.000	1	128.5068	2.121	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(COO){1|N<3>,1|P<3>,4|C<3>}	O(CC[5]O)	129.9790	0.000	1	129.9790	0.000	1	129.7115	0.143	2	128.5068	2.121	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]C[6]C)(COO)	O(CC[5]O)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]C[6]C)(COO){1|H<1>,3|C<4>,5|C<3>}	O(CC[5]O)	129.4440	0.000	1	129.4440	0.000	1	129.7115	0.143	2	128.5068	2.121	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	5:3:3:	3:	C[5]-3:O-2:O-1:	Ge[5]-5:C[5]-3:C-3:	C-3:	C(C[5]Ge[5]C[5])(OC)(O)	C[5](Ge[5]N[5]Cl3)(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]Ge[5]C[5])(OC)(O)	C[5](Ge[5]N[5]Cl3)(C[5]P[5]C)(COO){3|C<3>}	O(CC[5]O)	123.9150	0.000	1	123.9150	0.000	1	123.9150	0.000	1	123.9210	0.434	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	5:3:3:	3:	C[5]-3:O-2:O-1:	Si[5]-5:C[5]-3:C-3:	C-3:	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl2C)(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl2C)(C[5]P[5]C)(COO){3|C<3>}	O(CC[5]O)	123.5185	0.565	2	123.5185	0.319	2	123.9230	0.650	3	123.9210	0.434	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	5:3:3:	3:	C[5]-3:O-2:O-1:	Si[5]-5:C[5]-3:C-3:	C-3:	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl3)(C[5]P[5]C)(COO)	O(CC[5]O)	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl3)(C[5]P[5]C)(COO){3|C<3>}	O(CC[5]O)	124.7320	0.000	1	124.7320	0.000	1	123.9230	0.650	3	123.9210	0.434	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	2:2:3:	3:	C[5]-3:C-3:O-1:	C[5]-2:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(CCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CCO)	O(CC[5]C)	C(C[5]C[5]O[5])(CCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CCO){1|H<1>}	O(CC[5]C)	119.7810	0.000	1	119.7810	0.000	1	119.7810	0.000	1	120.3605	0.408	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	2:2:3:	3:	C[5]-3:C[5]-3:O-1:	N[5]-2:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]N[5])2(CC[5]O)	O(CC[5]2)	C(C[5]N[5]2)2(O)	C[5](N[5]N[5])2(CC[5]O)	O(CC[5]2)	121.0220	0.000	1	121.0220	0.000	1	121.0220	0.000	1	120.3605	0.408	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	2:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-2:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(NCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]O[5])(NCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CNO){2|H<1>}	O(CC[5]N)	120.7930	0.000	1	120.7930	0.000	1	120.7930	0.000	1	120.3605	0.408	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C[5]-3:O-1:	C[5]-2:S[5]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	C[5](C[5]C[5])(S[5]C[5])(CC[5a]O)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	C[5](C[5]C[5])(S[5]C[5])(CC[5a]O){2|H<1>}	O(CC[5a]C[5])	119.8460	0.000	1	119.8460	0.000	1	119.8460	0.000	1	120.3605	0.408	4	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C-3:O-1:	C[5]-3:Cl[5]-2:C-3:	C-3:	C(C[5]Cl[5]C[5])(CCH)(O)	C[5](C[5]C[5]H)(Cl[5]C[5])(CCO)	O(CC[5]C)	C(C[5]Cl[5]C[5])(CCH)(O)	C[5](C[5]C[5]H)(Cl[5]C[5])(CCO){2|H<1>}	O(CC[5]C)	120.5140	0.000	1	120.5140	0.000	1	120.5140	0.000	1	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C-3:O-1:	N[5]-3:O[5]-2:C-3:	C-3:	C(C[5]N[5]O[5])(CHN)(O)	C[5](N[5]C[5,6a]Co)(O[5]C[5,6a])(CCO)	O(CC[5]C)	C(C[5]N[5]O[5])(CHN)(O)	C[5](N[5]C[5,6a]Co)(O[5]C[5,6a])(CCO){2|C<3>}	O(CC[5]C)	118.9405	0.497	4	118.9405	0.247	4	118.9405	0.247	4	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]N[5])(CC[5]O)	O(CC[5]2)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]N[5])(CC[5]O){1|H<1>,1|N<2>}	O(CC[5]2)	119.3410	0.000	1	119.3410	0.000	1	119.3410	0.000	1	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CC[6a]O){1|H<1>,2|C<3>,2|O<1>}	O(CC[6a]C[5])	115.7540	0.000	1	115.7540	0.000	1	115.7540	0.000	1	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]H)(N[5]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]H)(N[5]C[5])(CC[6a]O){1|C<3>,1|H<1>}	O(CC[6a]C[5])	121.6900	0.000	1	121.6900	0.000	1	121.6900	0.000	1	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-3:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]C)(O[5]N[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]O[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]C)(O[5]N[5])(CC[6a]O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]C[5])	117.9405	0.052	2	117.9405	0.003	2	117.9405	0.003	2	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(C[6a]C[6a]2)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]S[5])(C[6a]C[6a]2)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CC[6a]O){1|S<1>}	O(CC[6a]C[5])	115.2220	0.000	1	115.2220	0.000	1	115.2220	0.000	1	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C)(Se[5]C[5,6a])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C)(Se[5]C[5,6a])(CC[6a]O){2|C<3>}	O(CC[6a]C[5])	118.0480	0.000	1	118.0480	0.000	1	118.5663	0.210	3	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]H)(Se[5]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]H)(Se[5]C[5])(CC[6a]O){1|C<3>,1|I<1>}	O(CC[6a]C[5])	118.9170	0.000	1	118.9170	0.000	1	118.5663	0.210	3	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]N)(Se[5]N[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5]N)(Se[5]N[5])(CC[6a]O){1|C<4>,1|O<1>}	O(CC[6a]C[5])	118.7340	0.000	1	118.7340	0.000	1	118.5663	0.210	3	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(NC[5]H)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NC[5]H)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CNO){4|C<3>}	O(CC[5]N)	120.4760	0.000	1	120.4760	0.000	1	121.6865	2.931	2	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5])(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5])(CNO){1|C<3>}	O(CC[5]N)	122.8970	0.000	1	122.8970	0.000	1	121.6865	2.931	2	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NCC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NCC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	114.8280	0.000	1	114.8280	0.000	1	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	118.8169	2.887	9	118.8169	8.335	9	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NCH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	119.6740	0.000	1	119.6740	0.000	1	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NC[6]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NC[6]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	119.2770	2.027	2	119.2770	4.107	2	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NC[6a]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NC[6a]H)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	118.9630	0.620	3	118.9630	0.384	3	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	117.9642	3.175	4	117.9642	10.083	4	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NHH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	117.8631	1.833	8	117.8631	3.359	8	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(NNiC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO)	O(CC[5]N)	C(C[5]C[5]S[5])(NNiC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(CNO){1|C<3>}	O(CC[5]N)	114.7715	0.420	6	114.7715	0.176	6	117.7261	6.402	34	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	N[5,6]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5,6]N[5])(NC[6a]H)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CNO)	O(CC[5]N)	C(C[5]N[5,6]N[5])(NC[6a]H)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CNO){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	O(CC[5]N)	119.2950	0.000	1	119.2950	0.000	1	119.2950	0.000	1	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO)	O(CC[5]N)	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO){1|H<1>,1|N<2>}	O(CC[5]N)	119.9060	0.000	1	120.4397	0.514	3	120.4397	0.514	3	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO)	O(CC[5]N)	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO){1|H<1>,1|N<3>}	O(CC[5]N)	120.7065	0.776	2	120.4397	0.514	3	120.4397	0.514	3	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:S[5]-2:C-3:	C-3:	C(C[5]N[5]S[5])(NCoC)(O)	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(CNO)	O(CC[5]N)	C(C[5]N[5]S[5])(NCoC)(O)	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(CNO){2|C<3>}	O(CC[5]N)	118.9385	0.401	2	118.9385	0.161	2	118.9385	0.161	2	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:O-1:	C[5]-3:N[5]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]O)	O(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5a]O){1|C<3>,1|H<1>}	O(CC[5a]C[5])	118.5230	0.000	1	118.5230	0.000	1	118.5230	0.000	1	118.2972	5.389	57	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CCO){2|C<4>}	O(CC[5]C)	120.7185	0.002	2	120.7185	0.000	2	120.7185	0.000	2	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CCH)(O)	C[5](N[5]C[6a]C[5])2(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CCH)(O)	C[5](N[5]C[6a]C[5])2(CCO){4|C<3>,4|H<1>}	O(CC[5]C)	116.1670	2.131	2	116.1670	4.542	2	118.7160	5.361	7	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Pt)(N[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Pt)(N[5]C[5]C)(CCO){2|H<1>}	O(CC[5]C)	119.8430	0.040	2	119.8430	0.002	2	118.7160	5.361	7	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Re)(N[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Re)(N[5]C[5]C)(CCO){2|H<1>}	O(CC[5]C)	119.4000	2.995	2	119.4000	8.972	2	118.7160	5.361	7	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CHN)(O)	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CHN)(O)	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO){2|H<1>}	O(CC[5]C)	120.1920	0.000	1	120.1920	0.000	1	118.7160	5.361	7	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]O)	O(CC[5]2)	C(C[5]C[5,6a]C[5])2(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]O){1|H<1>,2|C<3>}	O(CC[5]2)	119.5180	0.058	2	119.5180	0.003	2	119.5180	0.003	2	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](N[5]C[6a]C[5])2(CC[5]O)	O(CC[5]2)	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](N[5]C[6a]C[5])2(CC[5]O){2|H<1>,4|C<3>}	O(CC[5]2)	116.7120	0.000	1	116.7120	0.000	1	120.5205	0.875	33	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O)	O(CC[5]2)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O){2|H<1>}	O(CC[5]2)	120.6274	0.651	16	120.6274	0.424	16	120.5205	0.875	33	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O)	O(CC[5]2)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O){2|H<1>}	O(CC[5]2)	121.3915	0.415	2	121.3915	0.172	2	120.5205	0.875	33	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O)	O(CC[5]2)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O){2|H<1>}	O(CC[5]2)	120.6817	0.563	12	120.6817	0.317	12	120.5205	0.875	33	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O)	O(CC[5]2)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O){2|C<3>}	O(CC[5]2)	119.7325	0.452	2	119.7325	0.204	2	120.5205	0.875	33	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6]-3:O-1:	C[5,6]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(O)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]O)	O(CC[5]C[6])	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(O)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]O){1|H<1>,3|C<3>}	O(CC[5]C[6])	119.0940	0.000	1	119.0940	0.000	1	119.0940	0.000	1	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]C[6])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]N[5,5]N[5])(C[5]C[5]C[6])(CC[6a]O){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O(CC[6a]C[5])	118.7460	0.000	1	118.7460	0.000	1	118.7460	0.000	1	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]C[5])	119.7740	0.322	2	119.7740	0.104	2	119.6533	1.716	6	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(CC[6a]C[5])	118.8600	0.000	1	118.8600	0.000	1	119.6533	1.716	6	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]I)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]I)(CC[6a]O){1|H<1>,1|O<1>,2|C<3>}	O(CC[6a]C[5])	118.1650	0.000	1	118.1650	0.000	1	119.6533	1.716	6	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]O){1|Br<1>,1|C<4>,2|C<3>}	O(CC[6a]C[5])	119.3470	0.000	1	120.6735	3.519	2	119.6533	1.716	6	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]C[5])	122.0000	0.000	1	120.6735	3.519	2	119.6533	1.716	6	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC[6a]O){1|H<1>,4|C<3>}	O(CC[6a]C[5])	116.0740	0.000	1	116.0740	0.000	1	116.0740	0.000	1	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(CC[6a]O){1|C<2>,1|H<1>,6|C<3>}	O(CC[6a]C[5])	118.6930	0.000	1	118.6930	0.000	1	118.6930	0.000	1	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(CC[6a]O){2|N<2>,4|C<3>}	O(CC[6a]C[5])	117.9170	0.000	1	117.9170	0.000	1	117.9170	0.000	1	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO){1|C<3>,2|C<4>}	O(CC[5]N)	123.1900	0.000	1	123.1900	0.000	1	122.1134	2.840	12	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[3x6]H)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[3x6]H)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO){1|H<1>,2|C<4>}	O(CC[5]N)	118.2330	0.000	1	118.2330	0.000	1	122.1134	2.840	12	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(CC[5]N)	121.5300	0.000	1	121.5300	0.000	1	122.1134	2.840	12	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]O)2(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5,6a]O)2(CNO){2|C<3>}	O(CC[5]N)	119.4710	0.000	1	119.4710	0.000	1	122.1134	2.840	12	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]N)	122.9155	0.062	2	123.2112	0.057	6	122.1134	2.840	12	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(CNO){1|C<4>,2|C<3>}	O(CC[5]N)	123.3590	0.084	4	123.2112	0.057	6	122.1134	2.840	12	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(CNO){1|C<4>,1|H<1>}	O(CC[5]N)	121.8350	0.178	2	121.8350	0.032	2	122.1134	2.840	12	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(NC[6]Ru)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NC[6]Ru)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(CNO){1|C<3>}	O(CC[5]N)	123.1110	0.000	1	123.1110	0.000	1	119.8436	3.800	9	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(NHH)(O)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NHH)(O)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO){2|H<1>}	O(CC[5]N)	116.9190	0.706	2	116.9190	0.498	2	119.8436	3.800	9	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(CNO){1|Ni<6>,1|C<3>}	O(CC[5]N)	120.2738	0.450	6	120.2738	0.203	6	119.8436	3.800	9	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(NC[6a]Cu)(O)	C[5](N[5]C[5]Cu)(C[5]N[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NC[6a]Cu)(O)	C[5](N[5]C[5]Cu)(C[5]N[5]C)(CNO){1|Cu<5>,1|H<1>}	O(CC[5]N)	119.9685	0.077	2	119.9685	0.006	2	119.7383	4.714	15	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(NC[6a]H)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NC[6a]H)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CNO){1|B<4>,1|C<4>}	O(CC[5]N)	121.6227	0.866	6	121.6227	0.749	6	119.7383	4.714	15	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(NCuN)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NCuN)(O)	C[5](N[5]N[5]Cu)(C[5]C[5]H)(CNO){1|Cu<5>,1|C<3>}	O(CC[5]N)	121.8680	0.000	1	121.8680	0.000	1	119.7383	4.714	15	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(NHN)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NHN)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CNO){1|C<3>,1|H<1>}	O(CC[5]N)	117.4222	0.907	6	117.4222	0.822	6	119.7383	4.714	15	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(NC[6a]Ni)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]N[5]2)(NC[6a]Ni)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO){2|H<1>}	O(CC[5]N)	123.9110	0.000	1	123.9110	0.000	1	123.1281	1.698	9	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(NC[6a]Sn)(O)	C[5](N[5]C[5]Sn)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]N[5]2)(NC[6a]Sn)(O)	C[5](N[5]C[5]Sn)(N[5]C[5]C)(CNO){2|H<1>}	O(CC[5]N)	120.9520	0.000	1	120.9520	0.000	1	123.1281	1.698	9	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(NNiC)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO)	O(CC[5]N)	C(C[5]N[5]2)(NNiC)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO){2|H<1>}	O(CC[5]N)	123.3271	1.152	7	123.3271	1.327	7	123.1281	1.698	9	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[6]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CN[6]O)	O(CC[5]N[6])	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CN[6]O){3|C<3>,3|H<1>}	O(CC[5]N[6])	119.1820	0.000	1	119.1820	0.000	1	119.1820	0.000	1	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5]O)(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]C[5])	118.9370	0.000	1	118.9370	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]S)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]S)(CC[6a]O){1|H<1>,4|C<3>}	O(CC[6a]C[5])	118.3800	0.000	1	118.3800	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]H)(C[5]N[5]S)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]H)(C[5]N[5]S)(CC[6a]O){2|C<3>}	O(CC[6a]C[5])	121.0670	0.000	1	121.0670	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]O)(C[5]N[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]O)(C[5]N[5]C)(CC[6a]O){1|C<3>,1|C<4>,1|O<2>}	O(CC[6a]C[5])	124.6740	0.000	1	124.6740	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CC[6a]O){2|C<3>}	O(CC[6a]C[5])	119.5850	0.000	1	119.5850	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]C[5])	123.3507	0.201	3	123.1377	0.082	7	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){2|C<3>}	O(CC[6a]C[5])	122.9890	0.000	1	123.1377	0.082	7	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){2|H<1>}	O(CC[6a]C[5])	122.9743	0.294	3	123.1377	0.082	7	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O){2|H<1>}	O(CC[6a]C[5])	122.1130	0.000	1	122.1130	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]N[5]N)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]C)(C[5]N[5]N)(CC[6a]O){1|C<4>,1|O<1>}	O(CC[6a]C[5])	122.1570	0.000	1	122.1570	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]H)(C[5]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]H)(C[5]N[5]H)(CC[6a]O){1|C<3>}	O(CC[6a]C[5])	117.1410	0.000	1	117.1410	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]O)(C[5]S[5]S)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]O)(C[5]S[5]S)(CC[6a]O){2|H<1>}	O(CC[6a]C[5])	120.0460	0.000	1	120.0460	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]C[5])	118.1140	0.000	1	118.1140	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]C[5])	121.1410	0.000	1	121.1410	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]O[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]O[5]O)(CC[6a]O){3|C<3>}	O(CC[6a]C[5])	119.9720	0.000	1	119.9720	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])2(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])2(CC[6a]O){2|H<1>,5|C<3>}	O(CC[6a]C[5])	120.1440	0.000	1	120.1440	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(CC[6a]O){1|C<4>,1|O<2>,3|C<3>}	O(CC[6a]C[5])	121.1380	0.000	1	121.7933	0.415	3	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(CC[6a]O){1|O<2>,2|C<3>,2|C<4>}	O(CC[6a]C[5])	122.1210	0.430	2	121.7933	0.415	3	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(CC[6a]O){1|O<2>,3|C<3>}	O(CC[6a]C[5])	120.6340	0.000	1	120.6340	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]N)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]N)(CC[6a]O){1|O<1>,2|C<3>}	O(CC[6a]C[5])	119.8080	0.000	1	119.8080	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]O){1|C<3>}	O(CC[6a]C[5])	121.6910	0.000	1	121.6910	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]S[5]C)(C[5]S[5]S)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]S[5]C)(C[5]S[5]S)(CC[6a]O)	O(CC[6a]C[5])	118.8050	0.000	1	118.8050	0.000	1	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]S[5]N)2(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]S[5]N)2(CC[6a]O)	O(CC[6a]C[5])	121.9670	0.049	2	121.9670	0.002	2	121.2306	3.483	29	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	C[5](N[5]C[5]C)2(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	C[5](N[5]C[5]C)2(CC[6a]O){2|H<1>}	O(CC[6a]C[5])	118.2550	0.000	1	118.2550	0.000	1	118.5265	0.147	2	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CC[6a]O){1|H<1>}	O(CC[6a]C[5])	118.7980	0.000	1	118.7980	0.000	1	118.5265	0.147	2	120.5849	3.823	132	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[5]-3:C-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]C)	119.5020	0.000	1	119.5020	0.000	1	119.5020	0.000	1	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[5]-3:C-3:O-1:	N[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO)	O(CC[5]C)	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]C)	118.1400	1.904	2	118.1400	3.623	2	118.1400	3.623	2	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CH)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CH)(CC[6a]O){1|H<1>,1|O<1>,2|C<4>}	O(CC[6a]C[5])	121.6940	0.000	1	121.6940	0.000	1	121.6940	0.000	1	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]C[5])	121.1210	0.000	1	121.1210	0.000	1	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O){4|C<3>}	O(CC[6a]C[5])	123.3200	0.000	1	123.3200	0.000	1	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O){1|H<1>,6|C<3>}	O(CC[6a]C[5])	118.1473	0.973	3	118.1473	0.946	3	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	O(CC[6a]C[5])	117.9320	0.000	1	117.9320	0.000	1	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O){1|O<1>,1|S<4>,2|C<3>}	O(CC[6a]C[5])	117.6575	1.556	4	117.6575	2.420	4	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]O){1|H<1>,4|C<3>}	O(CC[6a]C[5])	119.5160	0.000	1	119.5160	0.000	1	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O){1|C<4>,3|C<3>}	O(CC[6a]C[5])	119.1010	0.000	1	119.8105	0.273	4	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	3:4:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]C[5])	120.0470	0.271	3	119.8105	0.273	4	119.0802	3.319	15	119.1410	3.266	19	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5])(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]C[5])	117.5470	0.000	1	117.5470	0.000	1	117.9350	0.301	2	118.3280	0.614	3	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:2:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	118.3230	0.000	1	118.3230	0.000	1	117.9350	0.301	2	118.3280	0.614	3	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:2:3:	3:	C[5]-3:N-3:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(NCH)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(CNO)	O(CC[5]N)	C(C[5]C[5]N[5])(NCH)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(CNO){1|C<3>,1|C<4>}	O(CC[5]N)	119.1140	0.000	1	119.1140	0.000	1	119.1140	0.000	1	118.3280	0.614	3	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5,6]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[5,6]O)	O(CC[5,6]C[5])	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5]2)(O)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[5,6]O){4|H<1>}	O(CC[5,6]C[5])	122.9000	0.000	1	122.9000	0.000	1	122.9000	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(CCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5])(CCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[5]C)	120.1460	0.000	1	120.1460	0.000	1	120.1460	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	O(CC[5]C)	121.1815	1.218	2	121.5640	1.181	3	121.1390	1.510	4	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	O(CC[5]C)	122.3290	0.000	1	121.5640	1.181	3	121.1390	1.510	4	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CCH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CCH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCO){1|O<2>,2|C<3>,4|H<1>}	O(CC[5]C)	119.8640	0.000	1	119.8640	0.000	1	121.1390	1.510	4	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]C)(CCO){1|N<3>,3|C<3>}	O(CC[5]C)	118.9790	0.000	1	118.9790	0.000	1	120.6804	6.294	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	O(CC[5]C)	117.5890	0.000	1	117.5890	0.000	1	120.6804	6.294	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CC[5]C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CC[5]C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCO){1|H<1>,3|C<3>}	O(CC[5]C)	118.7980	0.000	1	118.7980	0.000	1	120.6804	6.294	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CC[6]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CC[6]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	O(CC[5]C)	119.8570	0.000	1	119.8570	0.000	1	120.6804	6.294	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CNO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CNO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CCO){2|C<4>,5|C<3>}	O(CC[5]C)	122.9270	0.000	1	122.9270	0.000	1	120.6804	6.294	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[3x5]CC)(C[5]C[3x5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[3x5]CC)(C[5]C[3x5]H)(CCO){1|C<3>,1|O<2>,2|C<4>}	O(CC[5]C)	124.3670	0.000	1	124.3670	0.000	1	120.6804	6.294	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]H)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]C)	122.2460	0.000	1	122.2460	0.000	1	120.6804	6.294	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[5]O)	O(CC[5]2)	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CC[5]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]2)	126.5300	0.000	1	126.5300	0.000	1	126.5300	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[4,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]O[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]O[5])(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]C[5])	120.1440	0.000	1	120.1440	0.000	1	119.6810	0.429	2	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[4,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4,5]C[4]O)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[4,5]C[4,5]C[4]O)(C[5]C[5]H)(CC[6a]O){2|C<4>,4|H<1>}	O(CC[6a]C[5])	119.2180	0.000	1	119.2180	0.000	1	119.6810	0.429	2	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]H)(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(CC[6a]C[5])	121.6540	0.000	1	121.6540	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]H)(CC[6a]O){1|O<1>,1|O<2>,3|C<3>}	O(CC[6a]C[5])	122.1095	0.008	2	122.1095	0.000	2	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]C)(CC[6a]O){1|N<2>,1|N<3>,4|C<3>}	O(CC[6a]C[5])	119.4110	0.000	1	119.4110	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[6a]O[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6]C[5]2)(C[5]C[6a]O[5])(CC[6a]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6a]C[5])	120.0180	0.000	1	120.0180	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6a]C[5])	118.5340	0.000	1	118.5340	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]N[5]H)(CC[6a]O){1|H<1>,4|C<3>}	O(CC[6a]C[5])	118.7680	0.000	1	118.7680	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]H)(CC[6a]O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O(CC[6a]C[5])	119.9460	0.000	1	119.9460	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6a]C[5])	116.5040	0.000	1	116.5040	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]O)(CC[6a]O){1|O<2>,2|O<1>,3|C<3>}	O(CC[6a]C[5])	115.5820	0.000	1	115.5820	0.000	1	119.4636	4.946	10	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]C[5])	117.1090	0.000	1	117.1090	0.000	1	117.1090	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5,6]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC[6a]O){2|C<3>,4|C<4>,6|H<1>}	O(CC[6a]C[5])	119.6084	5.105	5	119.6084	26.061	5	119.6084	26.061	5	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:C[6a]-3:O-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[6a]C[5])	116.7170	0.000	1	116.7170	0.000	1	116.7170	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(NC[6]H)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5,6]C[5])(NC[6]H)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CNO){2|C<4>,5|H<1>}	O(CC[5]N)	120.3540	0.000	1	120.3540	0.000	1	120.3540	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NCC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NCC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	O(CC[5]N)	118.7655	0.426	4	118.7655	0.181	4	120.0747	3.145	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NCH)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	O(CC[5]N)	120.6180	0.000	1	120.6180	0.000	1	120.0747	3.145	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[6a]C)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[6a]C)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CNO){2|C<4>,2|H<1>}	O(CC[5]N)	122.1410	0.000	1	122.1410	0.000	1	120.0747	3.145	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]C)(CNO)	O(CC[5]N)	C(C[5]C[5]2)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]O[5]C)(CNO){2|H<1>}	O(CC[5]N)	122.7020	0.000	1	122.7020	0.000	1	120.0747	3.145	7	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N-3:O-1:	P[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]P[5])(NC[6a]H)(O)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C[6a])(CNO)	O(CC[5]N)	C(C[5]C[5]P[5])(NC[6a]H)(O)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C[6a])(CNO){6|C<3>}	O(CC[5]N)	120.4530	0.000	1	120.4530	0.000	1	120.4530	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[6]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O)	O(CC[5]N[6])	C(C[5]C[5,5]C[5])(N[6]C[6]2)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]N[6])	118.2360	0.776	2	118.2360	0.603	2	118.2360	0.603	2	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[6]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]CC)(C[5]O[5]H)(CN[6]O)	O(CC[5]N[6])	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]CC)(C[5]O[5]H)(CN[6]O){1|C<4>}	O(CC[5]N[6])	119.0380	0.000	1	119.0380	0.000	1	119.5412	1.001	4	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[6]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O)	O(CC[5]N[6])	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[6]O){4|H<1>}	O(CC[5]N[6])	120.3640	0.304	2	120.3640	0.092	2	119.5412	1.001	4	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[6]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CN[6]O)	O(CC[5]N[6])	C(C[5]C[5]2)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CN[6]O){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]N[6])	118.3990	0.000	1	118.3990	0.000	1	119.5412	1.001	4	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[5a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]N)(CC[5a]O)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]N)(CC[5a]O){2|C<3>,2|H<1>}	O(CC[5a]C[5])	119.8870	0.000	1	119.8870	0.000	1	119.8870	0.000	1	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[6a]O){1|C<2>,1|C<3>,2|H<1>}	O(CC[6a]C[5])	117.3960	0.000	1	117.3960	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]O[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]O[5])(CC[6a]O){6|C<3>}	O(CC[6a]C[5])	119.3740	0.000	1	119.3740	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]H)(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]C[5])	119.7760	0.000	1	119.7760	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]C[6a])(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]C[6a])(CC[6a]O){1|N<3>,5|C<3>}	O(CC[6a]C[5])	120.4150	0.000	1	120.4150	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]N)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]N)(CC[6a]O){4|C<3>}	O(CC[6a]C[5])	122.3460	0.000	1	122.3460	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CC[6a]O){4|H<1>}	O(CC[6a]C[5])	118.2610	0.000	1	118.2610	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){1|C<3>,1|O<1>,1|O<2>}	O(CC[6a]C[5])	117.1120	0.000	1	117.1120	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O){1|C<3>,3|H<1>}	O(CC[6a]C[5])	118.4335	0.811	4	119.1032	2.736	5	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CC[6a]O){4|H<1>}	O(CC[6a]C[5])	121.7820	0.000	1	119.1032	2.736	5	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]N)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]N)(CC[6a]O){4|H<1>}	O(CC[6a]C[5])	124.5990	0.000	1	124.5990	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CC[6a]O){1|C<4>,3|H<1>}	O(CC[6a]C[5])	121.4640	0.000	1	121.4640	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	118.8960	1.533	2	118.8960	2.350	2	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[5])	120.0580	0.000	1	120.0580	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){2|C<3>,2|F<1>,2|H<1>}	O(CC[6a]C[5])	117.4230	0.000	1	117.4230	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O){1|C<4>,6|C<3>}	O(CC[6a]C[5])	121.5200	0.000	1	121.5200	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CC[6a]O){2|H<1>,4|C<3>}	O(CC[6a]C[5])	118.2975	0.411	2	118.2975	0.169	2	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(CC[6a]O){1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]C[5])	120.7150	0.000	1	120.7150	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[6a]C[5])	120.2760	0.451	4	120.2760	0.204	4	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CC[6a]O){1|C<4>,4|C<3>}	O(CC[6a]C[5])	119.4010	0.000	1	119.4010	0.000	1	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:3:1:	4:3:3:	3:	C[6a]-3:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O)	O(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O){1|C<4>,2|C<3>}	O(CC[6a]C[5])	119.7837	0.263	3	119.7837	0.069	3	119.6739	2.797	30	119.8840	4.963	79	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5,6]C)(S[5]C[5,6])(CCO)	O(CC[5]C)	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5,6]C)(S[5]C[5,6])(CCO){1|C<4>,1|N<2>}	O(CC[5]C)	120.3560	0.000	1	120.3560	0.000	1	118.8923	3.021	6	119.7399	1.980	13	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCO)	O(CC[5]C)	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCO){1|C<3>,1|N<2>}	O(CC[5]C)	117.5800	0.242	2	118.5996	3.133	5	118.8923	3.021	6	119.7399	1.980	13	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCO)	O(CC[5]C)	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCO){1|C<4>,1|O<1>}	O(CC[5]C)	118.1150	0.000	1	118.5996	3.133	5	118.8923	3.021	6	119.7399	1.980	13	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCO)	O(CC[5]C)	C(C[5]C[5]S[5])(CH3)(O)	C[5](C[5]N[5]C)(S[5]C[5])(CCO){2|C<3>}	O(CC[5]C)	119.8615	2.641	2	118.5996	3.133	5	118.8923	3.021	6	119.7399	1.980	13	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	N[5,6]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5,6]N[5])(CH3)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CCO)	O(CC[5]C)	C(C[5]N[5,6]N[5])(CH3)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CCO){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	O(CC[5]C)	120.1455	0.153	2	120.1455	0.024	2	120.1455	0.024	2	119.7399	1.980	13	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(CH3)(O)	C[5](N[5]C[5]C)(N[5]N[5])(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CH3)(O)	C[5](N[5]C[5]C)(N[5]N[5])(CCO){1|C<4>,2|C<3>}	O(CC[5]C)	120.5875	0.334	4	120.5875	0.112	4	120.5948	0.084	5	119.7399	1.980	13	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:2:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-2:C-3:	C-3:	C(C[5]N[5]2)(CH3)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CH3)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCO){1|C<4>,4|C<3>}	O(CC[5]C)	120.6240	0.000	1	120.6240	0.000	1	120.5948	0.084	5	119.7399	1.980	13	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C[5](C[5,6,6]C[5,3x6]O[6,6])(C[5]O[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5,6,6]C[5])(CCCH)(O)	C[5](C[5,6,6]C[5,3x6]O[6,6])(C[5]O[5]O)(CCO){3|C<4>}	O(CC[5]C)	121.8970	0.000	1	121.8970	0.000	1	121.8970	0.000	1	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CCHH)(O)	C[5](C[5,6]C[5,6,6]O[6])(C[5]O[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CCHH)(O)	C[5](C[5,6]C[5,6,6]O[6])(C[5]O[5]O)(CCO){3|C<4>}	O(CC[5]C)	120.2400	0.000	1	120.2400	0.000	1	121.4338	2.529	5	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6,6])(C[5]O[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6,6])(C[5]O[5]O)(CCO){1|C<4>,3|C<3>}	O(CC[5]C)	120.3150	0.348	2	120.3150	0.121	2	121.4338	2.529	5	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]N[6])(C[5]N[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]N[6])(C[5]N[5]O)(CCO){2|H<1>,3|C<4>}	O(CC[5]C)	123.1495	0.422	2	123.1495	0.178	2	121.4338	2.529	5	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]C[5])(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCO){2|C<3>,2|H<1>}	O(CC[5]C)	105.7480	0.000	1	105.7480	0.000	1	113.2170	111.572	2	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]C[5])(CH3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCO){2|C<3>,3|H<1>}	O(CC[5]C)	120.6860	0.000	1	120.6860	0.000	1	113.2170	111.572	2	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5,6a]N[5])(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CCO){1|H<1>,4|C<3>}	O(CC[5]C)	118.1540	0.000	1	118.1540	0.000	1	118.1540	0.000	1	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCCH)(O)	C[5](C[5]C[5]C)(C[5]N[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCCH)(O)	C[5](C[5]C[5]C)(C[5]N[5]O)(CCO){1|C<3>,2|H<1>}	O(CC[5]C)	122.4530	0.000	1	122.4530	0.000	1	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CF3)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CF3)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO){2|C<3>}	O(CC[5]C)	126.1727	0.350	4	126.7690	0.928	6	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CF3)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CF3)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO){2|H<1>}	O(CC[5]C)	127.9615	0.088	2	126.7690	0.928	6	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCO){2|H<1>}	O(CC[5]C)	124.2910	0.000	1	124.2910	0.000	1	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO){1|C<3>,1|O<2>}	O(CC[5]C)	118.8860	0.000	1	119.5435	0.865	2	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]O)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	O(CC[5]C)	120.2010	0.000	1	119.5435	0.865	2	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO){1|Zn<4>,1|H<1>}	O(CC[5]C)	119.8980	0.000	1	119.5265	0.276	2	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5]C)(C[5]N[5]N)(CCO){2|Zn<4>}	O(CC[5]C)	119.1550	0.000	1	119.5265	0.276	2	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CHHP)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CHHP)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO){1|C<4>}	O(CC[5]C)	125.2820	0.000	1	125.2820	0.000	1	123.9062	11.295	13	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO){1|C<4>,1|H<1>}	O(CC[5]C)	118.0200	0.000	1	118.0200	0.000	1	118.0200	0.000	1	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	N[5,6a]-3:C[5]-3:C-3:	C-3:	C(C[5]N[5,6a]C[5])(CF3)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]O[5]N)(CCO)	O(CC[5]C)	C(C[5]N[5,6a]C[5])(CF3)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]O[5]N)(CCO){1|H<1>,2|C<3>}	O(CC[5]C)	123.7290	0.000	1	123.7290	0.000	1	123.7290	0.000	1	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO){2|H<1>}	O(CC[5]C)	121.4800	0.000	1	121.4800	0.000	1	119.2692	5.235	4	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]C)2(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]C)2(CCO){2|H<1>}	O(CC[5]C)	117.1030	0.000	1	117.1030	0.000	1	119.2692	5.235	4	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO){2|H<1>}	O(CC[5]C)	117.4970	0.000	1	117.4970	0.000	1	119.2692	5.235	4	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C-4:O-1:	N[5]-3:N[5]-3:C-3:	C-3:	C(C[5]N[5]2)(CC[6a]CH)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]N[5]2)(CC[6a]CH)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO){2|C<3>,2|H<1>}	O(CC[5]C)	120.9970	0.000	1	120.9970	0.000	1	119.2692	5.235	4	121.5450	19.767	28	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:4:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(CCl3)(O)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCl3)(O)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCO){2|C<4>,4|H<1>}	O(CC[5]C)	126.2010	0.000	1	126.2010	0.000	1	124.0335	9.396	2	124.0335	9.396	2	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	3:4:3:	3:	C[5]-3:C-4:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[5]C[5]2)(CHHO)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CHHO)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	O(CC[5]C)	121.8660	0.000	1	121.8660	0.000	1	124.0335	9.396	2	124.0335	9.396	2	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:2:3:	3:	C[5]-3:C-4:O-1:	C[5,5,6]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5,5,6]N[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]N[5])(CCO)	O(CC[5]C)	C(C[5]C[5,5,6]N[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]N[5])(CCO){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]C)	119.7320	0.000	1	119.7320	0.000	1	119.7320	0.000	1	119.5058	0.037	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:2:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(CCHH)(O)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a])(CCO)	O(CC[5]C)	C(C[5]C[5]N[5])(CCHH)(O)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a])(CCO){4|C<3>}	O(CC[5]C)	119.4490	0.000	1	119.4490	0.000	1	119.4493	0.028	4	119.5058	0.037	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:2:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO)	O(CC[5]C)	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]C)	119.2320	0.000	1	119.4493	0.042	3	119.4493	0.028	4	119.5058	0.037	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:2:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:N[5]-2:C-3:	C-3:	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO)	O(CC[5]C)	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCO){2|C<4>,3|C<3>}	O(CC[5]C)	119.5580	0.113	2	119.4493	0.042	3	119.4493	0.028	4	119.5058	0.037	5	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[4,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[4,5]C[5])(CH3)(O)	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO)	O(CC[5]C)	C(C[5]C[4,5]C[5])(CH3)(O)	C[5](C[4,5]C[4,5,6]C[4]H)(C[5]N[5,6]H)(CCO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]C)	121.4740	0.000	1	121.4740	0.000	1	121.4740	0.000	1	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	C[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O[6])(CCO)	O(CC[5]C)	C(C[5]C[5,5,6]C[5,6])(CH3)(O)	C[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5,6]C[5,5,6,6]O[6])(CCO){1|C<3>,1|O<2>,6|C<4>}	O(CC[5]C)	119.5150	0.000	1	119.5150	0.000	1	119.5150	0.000	1	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5,6]C[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]O)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,5,6]C[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]O)(C[5]C[5]H)(CCO){1|C<3>,3|C<4>,3|H<1>}	O(CC[5]C)	120.5440	0.000	1	120.5440	0.000	1	119.3107	1.141	3	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5,6]C[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5,5,6]C[5])(CH3)(O)	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]O[5]C)(CCO){1|C<3>,1|C<4>,3|H<1>,3|O<2>}	O(CC[5]C)	118.6940	0.000	2	118.6940	0.000	2	119.3107	1.141	3	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[3x5]O[5]H)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[3x5]O[5]H)(C[5]O[5]C)(CCO){1|C<3>,2|C<4>}	O(CC[5]C)	121.8440	0.000	1	121.8440	0.000	1	120.4465	1.038	6	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C)	120.6825	0.267	2	120.6825	0.071	2	120.4465	1.038	6	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]H)(CCO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]C)	120.5480	0.000	1	120.5480	0.000	1	120.4465	1.038	6	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]O[5]C)(CCO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[5]C)	120.2030	0.000	1	120.2030	0.000	1	120.4465	1.038	6	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5,5]C[5])(CH3)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]C)(CCO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]C)	118.7190	0.000	1	118.7190	0.000	1	120.4465	1.038	6	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]C)	119.9790	0.000	1	120.9114	0.277	11	120.8499	0.309	14	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C)	120.8125	0.263	4	120.9114	0.277	11	120.8499	0.309	14	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){1|O<2>,2|C<4>,4|H<1>}	O(CC[5]C)	121.4240	0.000	1	120.9114	0.277	11	120.8499	0.309	14	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CCO){2|C<4>,5|H<1>}	O(CC[5]C)	121.0744	0.561	5	120.9114	0.277	11	120.8499	0.309	14	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(CCO){1|C<3>,1|O<2>,3|H<1>}	O(CC[5]C)	119.8100	0.000	1	119.8100	0.000	1	120.8499	0.309	14	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]H)(CCO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C)	121.1950	0.000	1	121.1950	0.000	1	120.8499	0.309	14	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO)	O(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]C)	120.8680	0.000	1	120.8680	0.000	1	120.8499	0.309	14	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5,6]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5,6]N[5])(CCFF)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO)	O(CC[5]C)	C(C[5]C[5,6]N[5])(CCFF)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO){2|C<3>,4|C<4>,6|H<1>}	O(CC[5]C)	123.3660	0.000	1	123.3660	0.000	1	123.3660	0.000	1	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCCH)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCCH)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5,6]H)(CCO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]C)	118.9200	0.000	1	118.9200	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCHH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCHH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCO){4|H<1>}	O(CC[5]C)	121.0550	0.000	1	121.0550	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){2|C<3>,2|H<1>}	O(CC[5]C)	120.7730	0.000	1	120.7730	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCHN)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CCHN)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO){1|C<4>,3|C<3>}	O(CC[5]C)	120.0395	0.829	2	120.0395	0.688	2	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(CCO){2|H<1>,4|C<3>}	O(CC[5]C)	119.5600	0.000	1	119.5600	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(CCO){2|C<3>}	O(CC[5]C)	122.6320	0.000	1	122.6320	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CH)(C[5]N[5]H)(CCO){1|S<4>,2|H<1>}	O(CC[5]C)	120.4560	0.000	1	120.4560	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CN)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CN)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	O(CC[5]C)	121.8790	0.000	1	121.8790	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CO)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]CO)(C[5]O[5]C)(CCO){1|C<4>,1|O<2>}	O(CC[5]C)	118.4450	0.000	1	118.4450	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCO){2|C<3>,2|H<1>}	O(CC[5]C)	119.6660	0.000	1	119.6660	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCO){1|H<1>,1|O<1>}	O(CC[5]C)	118.8360	0.000	1	118.8360	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(CC[5]C)	121.3375	1.839	2	121.3375	3.383	2	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(CCO){1|H<1>,3|C<3>}	O(CC[5]C)	122.5095	0.612	2	122.5095	0.374	2	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO){3|C<3>}	O(CC[5]C)	120.2560	0.000	1	120.2560	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO){1|H<1>,4|C<3>}	O(CC[5]C)	119.4760	0.000	1	119.4760	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO){1|C<4>,2|C<3>}	O(CC[5]C)	121.8140	0.000	1	121.8140	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]C)(CCO){4|C<3>}	O(CC[5]C)	121.9885	0.045	2	121.9885	0.002	2	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO)	O(CC[5]C)	C(C[5]C[5]2)(CH3)(O)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO){1|S<4>,2|H<1>}	O(CC[5]C)	121.7120	0.000	1	121.7120	0.000	1	120.7832	1.868	22	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:Si-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,5]C[5])(SiC3)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(CSiO)	O(CC[5]Si)	C(C[5]C[5,5]C[5])(SiC3)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(CSiO){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]Si)	117.9610	0.000	1	117.9610	0.000	1	117.9610	0.000	1	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:Si-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5,6]C[5])(SiC3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO)	O(CC[5]Si)	C(C[5]C[5,6]C[5])(SiC3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]Si)	117.9030	0.857	2	117.9030	0.734	2	117.9030	0.734	2	120.5463	1.783	51	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	3:2:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-3:P[5]-2:C-3:	C-3:	C(C[5]C[5]P[5]Fe)(C[5]C[5]P[5])(O)	C[5](C[5]C[5]C)(P[5]C[5])(CC[5]O)	O(CC[5]2)	C(C[5]C[5]P[5]Fe)(C[5]C[5]P[5])(O)	C[5](C[5]C[5]C)(P[5]C[5])(CC[5]O){1|C<3>,1|C<4>}	O(CC[5]2)	123.6220	0.054	2	123.6220	0.003	2	123.6220	0.003	2	123.6220	0.003	2	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-3:P[5]-3:C-3:	C-3:	C(C[5]C[5]P[5]Fe)(C[5]C[5]P[5])(O)	C[5](C[5]C[5]C)(P[5]C[5]C)(CC[5]O)	O(CC[5]2)	C(C[5]C[5]P[5]Fe)(C[5]C[5]P[5])(O)	C[5](C[5]C[5]C)(P[5]C[5]C)(CC[5]O){1|Si<4>,1|C<4>}	O(CC[5]2)	120.1637	1.161	4	120.1637	1.349	4	120.1637	1.349	4	118.8117	4.122	7	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	3:3:3:	3:	C[6]-4:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	C[5](C[5]C[5]H)(C[5]N[5]O)(CC[6]O)	O(CC[5]C[6])	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	C[5](C[5]C[5]H)(C[5]N[5]O)(CC[6]O){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]C[6])	118.5060	0.000	1	118.5060	0.000	1	117.0090	1.814	3	118.8117	4.122	7	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	3:3:3:	3:	C[6]-4:C[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O)	O(CC[5]C[6])	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O){1|C<3>,1|H<1>}	O(CC[5]C[6])	116.2605	0.515	2	116.2605	0.266	2	117.0090	1.814	3	118.8117	4.122	7	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	3:4:3:	3:	C[6]-4:C[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(CC[6]O)	O(CC[5]C[6])	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(CC[6]O){2|C<3>,2|C<4>}	O(CC[5]C[6])	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	4:3:3:	3:	C[3]-4:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[3]O)	O(CC[3]C[5])	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[3]O){1|O<1>,2|H<1>}	O(CC[3]C[5])	122.1080	0.000	1	122.1080	0.000	1	122.1080	0.000	1	120.5097	1.920	3	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2C)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]O)	O(CC[5]2)	C(C[5]C[5]2C)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]O){1|C<4>,3|H<1>}	O(CC[5]2)	119.6450	0.000	1	119.6450	0.000	1	119.7105	0.009	2	120.5097	1.920	3	121.5480	11.123	1393	121.5680	11.014	1436
930	818	863	0:SP2_SP2_SP2	C	C[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:	C(C[5]C[5]2H)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]O)	O(CC[5]2)	C(C[5]C[5]2H)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[5]O){4|H<1>}	O(CC[5]2)	119.7760	0.000	1	119.7760	0.000	1	119.7105	0.009	2	120.5097	1.920	3	121.5480	11.123	1393	121.5680	11.014	1436