490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:1:	3:2:4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HS){2|C<3>,2|C<4>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	112.9170	0.000	1	112.9170	0.000	1	111.3857	5.731	3	111.3606	2.885	5	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:1:	3:2:4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS){2|C<3>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	108.6270	0.000	1	108.6270	0.000	1	111.3857	5.731	3	111.3606	2.885	5	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:1:	3:2:4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]HS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]HS){1|C<3>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	112.6130	0.000	1	112.6130	0.000	1	111.3857	5.731	3	111.3606	2.885	5	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:1:	3:2:4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CC[6a]HS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CC[6a]HS){1|C<3>,1|C<4>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	111.5170	0.000	1	111.5170	0.000	1	111.3230	0.075	2	111.3606	2.885	5	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:1:	3:2:4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]HS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]HS){3|C<3>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	111.1290	0.000	1	111.1290	0.000	1	111.3230	0.075	2	111.3606	2.885	5	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:1:	3:3:4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS){3|C<3>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	111.0780	0.000	1	111.0780	0.000	1	111.0780	0.000	1	111.0780	0.000	1	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:1:	3:3:4:	4:3:2:2:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:O-2:O-2:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HS)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HS){1|C<4>,1|H<1>,2|C<3>}	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	109.9000	0.000	1	109.9000	0.000	1	109.9000	0.000	1	109.9000	0.000	1	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	2:2:4:	4:3:1:1:	C[5a]-3:S-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:C-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(SCOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS)	S(CC[5a]HH)(CCH)(O)2	C(C[5a]N[5a]O[5a])(SCOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS){1|C<4>}	S(CC[5a]HH)(CCH)(O)2	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	114.4900	0.001	2	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	2:2:4:	4:3:1:1:	C[5a]-3:S-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:N-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(SNOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS)	S(CC[5a]HH)(NC[6a]H)(O)2	C(C[5a]N[5a]O[5a])(SNOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS){1|C<4>}	S(CC[5a]HH)(NC[6a]H)(O)2	114.4690	0.000	1	114.4690	0.000	1	114.4690	0.000	1	114.4900	0.001	2	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CHHS){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	113.6920	0.000	1	113.6920	0.000	1	113.2055	0.473	2	113.0510	4.767	6	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS){2|C<4>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	112.7190	0.000	1	112.7190	0.000	1	113.2055	0.473	2	113.0510	4.767	6	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHHS){2|C<3>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	114.8460	0.000	1	114.8460	0.000	1	114.2480	0.715	2	113.0510	4.767	6	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHS){1|C<3>,1|N<3>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	113.6500	0.000	1	113.6500	0.000	1	114.2480	0.715	2	113.0510	4.767	6	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	114.5350	0.000	1	114.5350	0.000	1	114.5350	0.000	1	113.0510	4.767	6	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	108.8640	0.000	1	108.8640	0.000	1	108.8640	0.000	1	113.0510	4.767	6	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	4:2:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:N-2:O-1:O-1:	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS)	S(CC[5a]HH)(NH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS){1|H<1>,2|C<3>}	S(CC[5a]HH)(NH)(O)2	113.9530	0.000	1	113.9530	0.000	1	113.9530	0.000	1	113.9530	0.000	1	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:2:4:	4:3:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:N-3:O-1:O-1:	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS)	S(CC[5a]HH)(NHH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS){1|H<1>,2|C<3>}	S(CC[5a]HH)(NHH)(O)2	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHS){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	109.0810	0.000	1	109.0810	0.000	1	112.2906	5.910	5	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHS){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	113.0930	1.894	4	113.0930	3.588	4	112.2906	5.910	5	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CHHS)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CHHS){1|C<4>}	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	114.9250	0.000	1	114.9250	0.000	1	114.9280	0.000	2	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHHS)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHHS){1|C<4>}	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	114.9310	0.000	1	114.9310	0.000	1	114.9280	0.000	2	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	112.7860	0.000	1	112.7860	0.000	1	112.9350	3.581	4	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	114.3200	0.126	2	114.3200	0.016	2	112.9350	3.581	4	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	110.3140	0.000	1	110.3140	0.000	1	112.9350	3.581	4	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHS){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	112.9930	4.034	12	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:1:1:	3:3:4:	4:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:O-1:O-1:	C(C[5a]C[5a]2)(SCOO)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHS)	S(CC[5a]HH)2(O)2	C(C[5a]C[5a]2)(SCOO)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHS){1|Br<1>,1|C<3>,1|S<2>}	S(CC[5a]HH)2(O)2	115.8760	2.157	2	115.8760	4.651	2	115.8760	4.651	2	115.8760	4.651	2	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:4:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	111.2320	0.372	3	111.2320	0.138	3	110.8426	0.354	5	110.8426	0.354	5	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:4:1:	3:2:4:	3:4:1:1:	C[5a]-3:S-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	110.2585	0.047	2	110.2585	0.002	2	110.8426	0.354	5	110.8426	0.354	5	112.5071	4.371	37	112.5071	4.371	37
490	727	952	0:SP3_SP2_SP3	C	C[5a]	S	3:4:4:1:	3:3:4:	3:4:1:1:	C[5a]-3:C-4:S-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS){2|C<3>}	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	110.7980	0.000	1	110.7980	0.000	1	110.7980	0.000	1	110.7980	0.000	1	112.5071	4.371	37	112.5071	4.371	37
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	2:2:4:	4:1:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(O)2	C(C[5a]N[5a]O[5a])(NOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHN){1|C<3>}	N(CC[5a]HH)(O)2	110.8930	0.000	1	110.8930	0.000	1	110.8930	0.000	1	110.8930	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:3:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5]-3:C[5]-3:C-4:	C(C[5a]C[5a]N[5a])(NC[5]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(C[5]N[5]O[5])2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(NC[5]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	N(C[5]N[5]O[5])2(CC[5a]HH)	110.5030	0.000	1	110.5030	0.000	1	110.5030	0.000	1	110.5030	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	114.3920	0.000	1	114.3920	0.000	1	113.5335	1.474	2	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHN){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	112.6750	0.000	1	112.6750	0.000	1	113.5335	1.474	2	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[5a]N[5a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[5a]N[5a]2)(CC[5a]HH)(H)	114.1420	0.000	1	114.1420	0.000	1	114.1420	0.000	1	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6]C[5a,6]N[6])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[6]C[5a,6]N[6])(CC[5a]HH)(H)	112.6410	0.000	1	112.6410	0.000	1	113.0430	0.323	2	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[6]C[6]2)(CC[5a]HH)(H)	113.4450	0.000	1	113.4450	0.000	1	113.0430	0.323	2	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	111.7242	2.220	21	111.7242	4.927	21	111.8997	4.821	23	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	113.9580	0.000	1	113.9580	0.000	1	111.8997	4.821	23	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	113.5260	0.000	1	113.5260	0.000	1	111.8997	4.821	23	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(C[6]C[6]2)(CC[5a]HH)(H)	112.0900	0.000	1	112.0900	0.000	1	112.0900	0.000	1	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN){1|S<2>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	112.7300	0.000	1	112.7300	0.000	1	112.7300	0.000	1	112.1936	4.103	30	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	113.7170	1.363	2	113.7170	1.859	2	113.7170	1.859	2	113.3141	1.047	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN){2|C<4>}	N(C[6a]C[6a]2)(CC[5a]HH)2	113.1095	1.836	2	113.1095	3.372	2	113.1095	3.372	2	113.3141	1.047	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	113.4960	0.000	2	113.4960	0.000	2	113.4960	0.000	2	113.3141	1.047	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]N[5a]2)(NC[6a]C)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6a]C)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	112.5540	0.000	1	112.5540	0.000	1	112.5540	0.000	1	113.3141	1.047	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	N(CC[5a]HH)(CCO)(H)	113.4950	0.000	1	113.4950	0.000	1	112.2535	1.279	11	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	N(CC[5a]HH)(CC[6a]O)(H)	112.0813	1.167	9	112.0813	1.361	9	112.2535	1.279	11	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	N(CC[5a]HH)(COO)(H)	112.5620	0.000	1	112.5620	0.000	1	112.2535	1.279	11	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CCN)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CCN)(H)	111.2730	0.000	1	111.2730	0.000	1	112.7927	3.487	15	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CCO)(H)	113.8040	0.504	5	113.8040	0.254	5	112.7927	3.487	15	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6]H)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6]H)(H)	114.4950	0.000	2	114.4950	0.000	2	112.7927	3.487	15	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]O)(H)	112.0650	0.465	2	112.0650	0.216	2	112.7927	3.487	15	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CNS)(H)	110.8828	2.166	4	110.8828	4.692	4	112.7927	3.487	15	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	N(CC[5a]HH)(CC[5a]O)(H)	114.9460	0.000	1	114.9460	0.000	1	112.7927	3.487	15	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]O)(H)	113.6524	1.302	12	113.6524	1.696	12	113.6524	1.696	12	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)(CC[6a]O)(H)	112.3800	0.000	1	112.3800	0.000	1	111.4301	4.690	7	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)(COO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){1|C<3>,1|N<2>}	N(CC[5a]HH)(COO)(H)	112.9220	0.000	1	112.9220	0.000	1	111.4301	4.690	7	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	N(CC[5a]HH)(CC[5a]O)(H)	108.3255	0.220	2	108.3255	0.048	2	111.4301	4.690	7	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	N(CC[5a]HH)(COO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	N(CC[5a]HH)(COO)(H)	113.4540	0.000	1	113.4540	0.000	1	111.4301	4.690	7	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CCO)(H)	112.1180	0.000	1	112.1180	0.000	1	111.4301	4.690	7	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[5]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[5]O)(H)	112.4860	0.000	1	112.4860	0.000	1	111.4301	4.690	7	112.6782	3.020	45	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[6a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN){1|C<2>,1|C<4>,2|C<3>}	N(CC[5a]HH)(CC[6a]O)(CH3)	114.9750	0.000	1	114.9750	0.000	1	114.9750	0.000	1	114.9750	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)2(H)	111.8625	0.040	2	111.8625	0.002	2	111.8625	0.002	2	111.8625	0.002	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]HH)(CSS)	113.5345	0.262	2	113.5345	0.069	2	113.3013	0.198	3	113.4038	0.644	10	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)2(CSS)	112.8350	0.000	1	112.8350	0.000	1	113.3013	0.198	3	113.4038	0.644	10	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6]C[6]2H)(CC[5a]HH)(COO)	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[6]C[6]2H)(CC[5a]HH)(COO)	112.5560	0.000	1	112.5560	0.000	1	112.5560	0.000	1	113.4038	0.644	10	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-3:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)2(CNO)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)2(CNO)	113.7395	1.176	4	113.7395	1.383	4	113.7395	1.383	4	113.4038	0.644	10	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:N-3:	C(C[5a]N[5a]2)(NCN)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)2(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)2(NOO)	113.3100	0.174	2	113.3100	0.030	2	113.3100	0.030	2	113.4038	0.644	10	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]S[5a])(NCS)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	113.7580	0.000	1	113.7580	0.000	1	113.7580	0.000	1	113.7580	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]2)(NC[6a]H)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN){3|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	111.2660	0.000	1	111.2660	0.000	1	111.2660	0.000	1	112.5800	4.024	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	114.8890	0.000	1	114.8890	0.000	1	114.8890	0.000	1	112.5800	4.024	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHN)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHN){1|H<1>,4|C<3>}	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	111.5850	0.000	1	111.5850	0.000	1	111.5850	0.000	1	112.5800	4.024	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]2)(NC[6a]C)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	C(C[5a]C[5a]2)(NC[6a]C)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN){3|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	113.2697	1.297	3	113.2697	1.681	3	113.2697	1.681	3	112.5700	3.836	8	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	115.7800	0.000	1	115.7800	0.000	1	112.0340	6.956	4	112.5700	3.836	8	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	110.2060	0.380	2	110.2060	0.145	2	112.0340	6.956	4	112.5700	3.836	8	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	111.9440	0.000	1	111.9440	0.000	1	112.0340	6.956	4	112.5700	3.836	8	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHHN){1|H<1>,5|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	112.6150	0.000	1	112.6150	0.000	1	112.6150	0.000	1	112.5700	3.836	8	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(CC[5a]HH)(CCO)(H)	111.8470	0.000	1	111.8470	0.000	1	112.2410	1.573	5	111.8376	1.594	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(CC[5a]HH)(CCO)(H)	111.3875	1.551	2	111.3875	2.405	2	112.2410	1.573	5	111.8376	1.594	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN){1|C<3>,1|O<2>}	N(CC[5a]HH)(CCO)(H)	113.1070	0.000	1	113.1070	0.000	1	112.2410	1.573	5	111.8376	1.594	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN){1|C<3>,1|O<2>}	N(CC[5a]HH)(COO)(H)	113.4760	0.000	1	113.4760	0.000	1	112.2410	1.573	5	111.8376	1.594	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]HH)(CC[6a]O)(H)	110.8290	0.652	2	110.8290	0.425	2	110.8290	0.425	2	111.8376	1.594	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:3:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CHHN)	N(CC[5a]HH)(CC[6a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CHHN){4|C<3>}	N(CC[5a]HH)(CC[6a]O)(CH3)	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	110.8160	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	N(CC[5a]HH)(CC[6]HH)(CSS)	112.9590	0.000	1	112.9590	0.000	1	113.1170	0.050	2	113.4318	4.124	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	N(CC[5a]HH)(CC[6a]HH)(CSS)	113.2750	0.000	1	113.2750	0.000	1	113.1170	0.050	2	113.4318	4.124	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN){2|C<3>}	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	108.8800	0.000	1	108.8800	0.000	1	108.8800	0.000	1	113.4318	4.124	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]HH)(CSS)	114.5960	0.856	4	114.5960	0.732	4	114.1234	1.666	5	113.4318	4.124	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	N(CC[5a]HH)2(CSS)	112.2330	0.000	1	112.2330	0.000	1	114.1234	1.666	5	113.4318	4.124	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:C-3:	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(COO)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(COO)	115.1550	0.000	1	115.1550	0.000	1	115.1550	0.000	1	113.4318	4.124	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]2)(NCS)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN){1|Br<1>,1|C<3>,1|S<2>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	112.7945	0.855	2	112.7945	0.731	2	112.7945	0.731	2	112.4517	0.718	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:S-4:	C(C[5a]C[5a]N[5a])(NSS)(H)2	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN)	N(CC[5a]HH)(SC[6a]OO)2	C(C[5a]C[5a]N[5a])(NSS)(H)2	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN){2|C<3>}	N(CC[5a]HH)(SC[6a]OO)2	111.7660	0.000	1	111.7660	0.000	1	111.7660	0.000	1	112.4517	0.718	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:2:1:	3:3:4:	4:3:3:	C[5a]-3:N-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:N-3:	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO)	N(CC[5a]HO)(CCO)(NCH)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO){2|C<3>}	N(CC[5a]HO)(CCO)(NCH)	109.5230	0.000	1	109.5230	0.000	1	109.5230	0.000	1	109.5230	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	2:2:4:	4:1:1:	C[5a]-3:N-3:N-3:Cl-1:	N[5a]-2:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2(Cl)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CClNN)	N(CC[5a]ClN)(O)2	C(C[5a]N[5a]2)(NOO)2(Cl)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CClNN){1|C<4>}	N(CC[5a]ClN)(O)2	108.5385	2.922	2	108.5385	8.541	2	108.5385	8.541	2	110.5029	5.625	8	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	2:2:4:	4:1:1:	C[5a]-3:N-3:N-3:F-1:	N[5a]-2:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2(F)	C[5a](N[5a]N[5a])2(CFNN)	N(CC[5a]FN)(O)2	C(C[5a]N[5a]2)(NOO)2(F)	C[5a](N[5a]N[5a])2(CFNN){1|H<1>}	N(CC[5a]FN)(O)2	111.1577	2.027	6	111.1577	4.109	6	111.1577	4.109	6	110.5029	5.625	8	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:1:1:	C[5a]-3:N-3:N-3:Cl-1:	N[5a]-3:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2(Cl)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CClNN)	N(CC[5a]ClN)(O)2	C(C[5a]N[5a]2)(NOO)2(Cl)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CClNN)	N(CC[5a]ClN)(O)2	108.6675	3.770	2	108.6675	14.210	2	108.6675	14.210	2	110.7861	4.295	14	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:1:1:	C[5a]-3:N-3:N-3:F-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2(F)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	N(CC[5a]FN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(F)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	N(CC[5a]FN)(O)2	110.5730	2.172	2	110.5730	4.719	2	110.5730	4.719	2	110.7861	4.295	14	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:1:1:	C[5a]-3:N-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	N(CC[5a]HN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	N(CC[5a]HN)(O)2	109.7015	2.290	2	109.7015	5.246	2	111.2524	2.851	10	110.7861	4.295	14	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:1:1:	C[5a]-3:N-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	N(CC[5a]HN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	N(CC[5a]HN)(O)2	111.6401	1.434	8	111.6401	2.057	8	111.2524	2.851	10	110.7861	4.295	14	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN){1|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	108.0370	0.000	1	108.0370	0.000	1	108.0370	0.000	1	109.4745	3.705	4	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	112.2970	0.000	1	112.2970	0.000	1	110.6630	5.340	2	109.4745	3.705	4	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	109.0290	0.000	1	109.0290	0.000	1	110.6630	5.340	2	109.4745	3.705	4	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:3:1:	C[6a]-3:C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	108.5350	0.000	1	108.5350	0.000	1	108.5350	0.000	1	109.4745	3.705	4	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:3:4:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:C-4:	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN){2|C<3>,2|H<1>}	N(CC[5a]CH)(CC[6a]O)(CCCH)	110.2655	0.185	2	110.2655	0.034	2	110.2655	0.034	2	110.2655	0.034	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:2:4:	4:4:3:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	110.6450	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	3:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN){1|C<3>,1|C<4>}	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	109.9990	0.000	1	109.9990	0.000	1	109.9990	0.000	1	111.4555	4.243	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	3:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HN){1|H<1>,4|C<3>}	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	112.9120	0.000	1	112.9120	0.000	1	112.9120	0.000	1	111.4555	4.243	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	3:4:3:	C[5a]-3:N-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN){1|C<4>,1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	115.1790	0.000	1	115.1790	0.000	1	115.1790	0.000	1	113.9155	3.193	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	3:4:3:	C[5a]-3:N-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	112.6520	0.000	1	112.6520	0.000	1	112.6520	0.000	1	113.9155	3.193	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(CC[6a]HN){1|C<3>,2|C<4>,2|H<1>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	112.6920	0.000	1	112.6920	0.000	1	112.6920	0.000	1	110.7810	3.814	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]C[6a]H)(CC[6a]O)(H)	112.7150	0.000	1	112.7150	0.000	1	112.7150	0.000	1	110.7810	3.814	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){1|H<1>,3|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	107.9560	0.000	1	107.9560	0.000	1	107.9560	0.000	1	110.7810	3.814	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN)	N(CC[5a]C[6a]H)(COO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN){1|C<3>}	N(CC[5a]C[6a]H)(COO)(H)	110.6360	0.000	1	110.6360	0.000	1	111.5210	1.566	2	110.7810	3.814	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]O)(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]O)(CC[6a]HN){1|C<4>}	N(CC[5a]C[6a]H)(CC[6a]O)(H)	112.4060	0.000	1	112.4060	0.000	1	111.5210	1.566	2	110.7810	3.814	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	108.6020	0.000	1	108.6020	0.000	1	108.6020	0.000	1	110.7810	3.814	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	110.4600	0.000	1	110.4600	0.000	1	110.4600	0.000	1	110.7810	3.814	7	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[5]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HN)	N(CC[5a]C[5]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HN){1|H<1>,1|S<4>,2|C<3>}	N(CC[5a]C[5]H)(COO)(NCH)	109.7330	0.000	1	109.7330	0.000	1	109.7330	0.000	1	111.1075	3.779	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCO)	112.4820	0.000	1	112.4820	0.000	1	112.4820	0.000	1	111.1075	3.779	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]HN){3|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	111.2643	0.638	3	111.2643	0.407	3	111.2643	0.407	3	111.2643	0.407	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:H-1:	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN){2|C<3>}	N(CC[5a]CH)(SC[6a]OO)(H)	108.1830	0.000	1	108.1830	0.000	1	108.1830	0.000	1	108.6830	1.444	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:S-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){2|C<3>,2|H<1>}	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	108.9330	1.585	2	108.9330	2.513	2	108.9330	2.513	2	108.6830	1.444	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:3:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN)	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN){1|H<1>,2|C<3>}	N(CC[5a]CH)(CC[6a]HH)(CCO)	111.7040	0.000	1	111.7040	0.000	1	111.7040	0.000	1	111.9750	0.147	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:3:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:N-3:	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN)	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN){1|H<1>}	N(CC[5a]CH)(CC[6a]HH)(NOO)	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	111.9750	0.147	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:S-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){2|C<3>,2|H<1>}	N(CC[5a]C[6a]H)(CCHH)(SCOO)	109.5540	0.000	1	109.5540	0.000	1	109.5540	0.000	1	109.6785	0.031	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	109.8030	0.000	1	109.8030	0.000	1	109.8030	0.000	1	109.6785	0.031	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN3)	N(CC[5a]NN)(O)2	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN3){1|C<3>,1|H<1>}	N(CC[5a]NN)(O)2	111.7887	3.297	6	112.0358	7.264	9	112.0366	5.012	17	112.1433	5.507	23	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN3)	N(CC[5a]NN)(O)2	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN3){1|H<1>,1|N<3>}	N(CC[5a]NN)(O)2	112.5300	1.151	3	112.0358	7.264	9	112.0366	5.012	17	112.1433	5.507	23	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]N[5a])2(CN3)	N(CC[5a]NN)(O)2	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]N[5a])2(CN3){1|B<4>}	N(CC[5a]NN)(O)2	112.0884	2.157	5	112.0376	3.156	8	112.0366	5.012	17	112.1433	5.507	23	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	N[5a]-2:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]N[5a])2(CN3)	N(CC[5a]NN)(O)2	C(C[5a]N[5a]2)(NOO)3	C[5a](N[5a]N[5a])2(CN3){1|H<1>}	N(CC[5a]NN)(O)2	111.9530	1.313	3	112.0376	3.156	8	112.0366	5.012	17	112.1433	5.507	23	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	2:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	N[5a]-2:O[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)3	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN3)	N(CC[5a]NN)(O)2	C(C[5a]N[5a]O[5a])(NOO)3	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN3){1|C<3>}	N(CC[5a]NN)(O)2	112.4457	2.836	6	112.4457	8.041	6	112.4457	8.041	6	112.1433	5.507	23	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	3:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN3)	N(CC[5a]NN)(O)2	C(C[5a]C[5a]N[5a])(NOO)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN3){1|H<1>,1|N<3>}	N(CC[5a]NN)(O)2	113.1193	1.414	3	113.1193	2.000	3	112.4376	3.039	9	112.4376	3.039	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	3:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3)	N(CC[5a]NN)(O)2	C(C[5a]C[5a]N[5a])(NOO)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3){1|H<1>,1|N<3>}	N(CC[5a]NN)(O)2	112.1933	2.313	3	112.0967	3.644	6	112.4376	3.039	9	112.4376	3.039	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:3:	3:2:4:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3)	N(CC[5a]NN)(O)2	C(C[5a]C[5a]N[5a])(NOO)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CN3){2|H<1>}	N(CC[5a]NN)(O)2	112.0000	1.932	3	112.0967	3.644	6	112.4376	3.039	9	112.4376	3.039	9	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:3:4:	2:2:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:C-4:	N[5a]-2:O[5a]-2:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(CC[6a]CN)	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(CC[6a]CN){2|C<3>}	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	105.0890	0.000	1	105.0890	0.000	1	105.0890	0.000	1	105.0890	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:4:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	109.8230	0.000	1	109.8230	0.000	1	110.4945	0.902	2	110.4945	0.902	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:4:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN)	N(C[6a]C[6a]N[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN){1|Cl<1>}	N(C[6a]C[6a]N[6a])(CC[5a]CH)(H)	111.1660	0.000	1	111.1660	0.000	1	110.4945	0.902	2	110.4945	0.902	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:4:1:	3:2:4:	3:4:3:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(C[6a]C[6a]2)(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]CH)(CC[6a]O)	110.1735	0.275	2	110.1735	0.076	2	110.1735	0.076	2	110.1735	0.076	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:4:1:	3:3:4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN)	N(C[6a]C[6a]2)(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]CH)(H)	112.5990	0.000	1	112.5990	0.000	1	112.5990	0.000	1	112.5990	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:3:4:3:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-4:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN)	N(CC[5a]C[6a]C)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN){2|C<3>,2|H<1>}	N(CC[5a]C[6a]C)(CCO)(H)	107.4410	0.000	1	107.4410	0.000	1	107.4410	0.000	1	107.4410	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	N(CC[5a]CH)(CCO)(H)	109.1090	0.000	1	109.1090	0.000	1	108.6495	0.422	2	108.5523	1.367	36	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|N<3>}	N(CC[5a]CH)(COO)(H)	108.1900	0.000	1	108.1900	0.000	1	108.6495	0.422	2	108.5523	1.367	36	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	N(CC[5a]CH)(CCO)(H)	107.9880	0.317	3	107.9880	0.101	3	108.5466	1.437	34	108.5523	1.367	36	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(CC[5]O)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	N(CC[5a]CH)(CC[5]O)(H)	108.8010	1.834	5	108.8010	3.365	5	108.5466	1.437	34	108.5523	1.367	36	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	N(CC[5a]CH)(CC[5a]O)(H)	108.2928	0.653	24	108.2928	0.426	24	108.5466	1.437	34	108.5523	1.367	36	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	N(CC[5a]CH)(CCO)(H)	111.9590	0.000	1	111.9590	0.000	1	108.5466	1.437	34	108.5523	1.367	36	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	N(CC[5a]CH)(COO)(H)	111.6290	0.000	1	111.6290	0.000	1	108.5466	1.437	34	108.5523	1.367	36	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	2:2:4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:S-4:H-1:	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|S<2>}	N(CC[5a]CH)(SC[6a]OO)(H)	110.6690	0.000	1	110.6690	0.000	1	110.6690	0.000	1	110.6690	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN){1|C<4>}	N(CC[5a]CH)(COO)(H)	111.5150	0.311	2	111.5150	0.097	2	111.5150	0.097	2	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	N(CC[5a]CH)(CCO)(H)	110.7817	1.840	6	110.7817	3.386	6	109.6247	3.365	15	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	N(CC[5a]CH)(CC[6a]O)(H)	108.8487	1.662	7	108.8487	2.763	7	109.6247	3.365	15	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	N(CC[5a]CH)(COO)(H)	109.2000	0.000	1	108.8700	0.218	2	109.6247	3.365	15	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	N(CC[5a]CH)(COO)(H)	108.5400	0.000	1	108.8700	0.218	2	109.6247	3.365	15	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){1|H<1>,1|O<2>}	N(CC[5a]CH)(CC[6a]O)(H)	109.4110	0.000	1	109.4110	0.000	1	109.4110	0.000	1	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN){2|C<3>,2|N<2>}	N(CC[5a]CH)(SCO)(H)	110.8970	0.000	1	110.8970	0.000	1	110.8970	0.000	1	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	N(CC[5a]CH)(CCO)(H)	106.3340	0.479	2	106.3340	0.230	2	108.1429	2.924	7	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	106.5700	0.000	1	106.5700	0.000	1	108.1429	2.924	7	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	N(CC[5a]CH)(CC[5a]O)(H)	109.4405	0.722	4	109.4405	0.521	4	108.1429	2.924	7	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN){2|H<1>}	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	113.3970	0.000	1	113.3970	0.000	1	113.3970	0.000	1	109.5595	3.963	27	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:2:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:O-2:	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	N(CC[5a]CH)(COO)(OH)	111.2610	0.643	2	111.2610	0.414	2	111.2610	0.414	2	110.7270	1.062	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:2:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:O-2:	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN){2|C<3>}	N(CC[5a]CH)(CNO)(OH)	109.6590	0.000	1	109.6590	0.000	1	109.6590	0.000	1	110.7270	1.062	3	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]CH)(SCO)(H)	113.2620	0.000	1	113.2620	0.000	1	113.2620	0.000	1	114.4345	2.750	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[5]-4:N-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN){2|C<3>,2|H<1>}	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	115.6070	0.000	1	115.6070	0.000	1	115.6070	0.000	1	114.4345	2.750	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:1:	3:3:4:	4:4:3:	C[5a]-3:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	N(CC[5a]CH)(CCHH)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|S<4>,3|C<3>}	N(CC[5a]CH)(CCHH)(CCO)	113.6750	0.000	1	113.6750	0.000	1	113.6750	0.000	1	113.6750	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:3:3:	3:3:4:	4:1:1:	C[5a]-3:C-4:N-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]2)(CCHH)(NOO)2	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	N(CC[5a]CN)(O)2	C(C[5a]C[5a]2)(CCHH)(NOO)2	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	N(CC[5a]CN)(O)2	109.1505	2.082	2	109.1505	4.337	2	109.1505	4.337	2	109.1505	4.337	2	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP2	C	C[5a]	N	3:4:4:3:	2:2:4:	4:3:1:	C[5a]-3:C-4:C-4:N-3:	N[5a]-2:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CH3)2(NCH)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CCCN)	N(CC[5a]CC)(COO)(H)	C(C[5a]N[5a]2)(CH3)2(NCH)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CCCN){1|C<3>}	N(CC[5a]CC)(COO)(H)	109.3700	0.000	1	109.3700	0.000	1	109.3700	0.000	1	109.3700	0.000	1	111.3251	5.502	294	111.3251	5.502	294
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	2:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]S[5a])(NCH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]S[5a])(NCH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)2(H)	110.5370	0.675	2	110.5370	0.455	2	110.5370	0.455	2	110.5370	0.455	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	2:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)3	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)3	110.6373	0.624	3	110.6373	0.389	3	111.7768	4.117	5	111.7768	4.117	5	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	2:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CCHH)2	113.4860	2.440	2	113.4860	5.951	2	111.7768	4.117	5	111.7768	4.117	5	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	113.0320	0.000	1	113.0320	0.000	1	113.0320	0.000	1	110.1983	6.023	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN){1|C<3>,1|S<2>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	108.8020	0.000	1	108.8020	0.000	1	108.8020	0.000	1	110.1983	6.023	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	108.7610	0.000	1	108.7610	0.000	1	108.7610	0.000	1	110.1983	6.023	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:1:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:H-1:	C(C[5a]C[5a]O[5a])(NHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(NHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(H)2	115.3730	1.199	2	115.3730	1.438	2	115.3730	1.438	2	115.3730	1.438	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	N(CC[5a]HH)(CCHH)(H)	111.4690	0.000	1	111.4690	0.000	1	111.4690	0.000	1	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]HH)(H)	112.0620	0.000	1	112.0620	0.000	1	112.0620	0.000	1	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:P-4:H-1:	C(C[5a]C[5a]O[5a])(NHP)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(PC[6a]3)(H)	C(C[5a]C[5a]O[5a])(NHP)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(PC[6a]3)(H)	111.2340	0.000	1	111.2340	0.000	1	111.2340	0.000	1	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5]-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[5]C[5]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N(C[5]C[5]2H)(CC[5a]HH)(H)	116.6170	0.000	1	116.6170	0.000	1	116.6170	0.000	1	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[6]C[6]2H)(CC[5a]HH)(H)	110.7910	0.000	1	110.7910	0.000	1	110.7910	0.000	1	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(C[6]C[6]2H)(CC[5a]HH)(H)	109.0930	0.000	1	109.0930	0.000	1	109.0930	0.000	1	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)2(H)	111.9755	2.396	2	111.9755	5.743	2	110.6967	7.778	3	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[6a]3)(H)	108.1390	0.000	1	108.1390	0.000	1	110.6967	7.778	3	111.4840	6.295	9	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:N-3:	C(C[5a]N[5a]2)(NCN)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[5]HH)(NOO)	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	111.7080	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHN)	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHN){1|C<4>,1|I<1>,1|O<2>}	N(CC[5a]HH)2(CH3)	114.6775	3.806	2	114.6775	14.488	2	114.6775	14.488	2	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHN){1|C<3>,1|C<4>,1|N<3>}	N(CC[5a]HH)(CH3)2	113.9947	1.970	4	113.9947	3.881	4	114.1205	4.240	11	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN)	N(CC[5a]HH)2(CCCH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)2(CCCH)	116.5650	0.000	1	116.5650	0.000	1	114.1205	4.240	11	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)2(CCHH)	114.7860	0.000	1	114.7860	0.000	1	114.1205	4.240	11	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	N(CC[5a]HH)(CCHH)2	112.6320	0.000	1	112.6320	0.000	1	114.1205	4.240	11	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	N(CC[5a]HH)(CC[6a]HH)2	116.2790	0.000	1	116.2790	0.000	1	114.1205	4.240	11	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)3	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	N(CC[5a]HH)3	113.0280	2.629	3	113.0280	6.911	3	114.1205	4.240	11	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]HH)(CCHH)	115.1490	0.000	1	115.1490	0.000	1	114.0320	2.223	8	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CH3)2	113.2560	0.000	1	113.2560	0.000	1	114.0320	2.223	8	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CHHP)2	117.0790	0.000	1	117.0790	0.000	1	114.0320	2.223	8	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CHHS)2	113.6950	0.000	1	113.6950	0.000	1	114.0320	2.223	8	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CN[5]HH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CN[5]HH)2	112.4330	0.000	1	112.4330	0.000	1	114.0320	2.223	8	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)2(CC[6a]HH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)2(CC[6a]HH)	113.7725	0.866	2	113.7725	0.750	2	114.0320	2.223	8	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	N(CC[5a]HH)(CCHH)2	113.0990	0.000	1	113.0990	0.000	1	114.0320	2.223	8	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]O[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]O[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<3>,1|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	111.6180	0.049	2	111.6180	0.002	2	111.6180	0.002	2	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CHHP)2	112.8480	0.000	1	112.8480	0.000	1	113.3740	2.936	9	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|Br<1>,1|H<1>}	N(CC[5a]HH)(CHHS)2	116.0690	0.000	1	115.1625	1.643	2	113.3740	2.936	9	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CHHS)2	114.2560	0.000	1	115.1625	1.643	2	113.3740	2.936	9	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)2(CC[6]HH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)2(CC[6]HH)	111.2305	1.923	2	111.2305	3.696	2	113.3740	2.936	9	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]HH)(CCHH)	113.9360	1.283	2	113.9360	1.645	2	113.3740	2.936	9	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)2(CCHH)	113.4300	0.033	2	113.4300	0.001	2	113.3740	2.936	9	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]S[5a])(NCS)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	114.3940	0.000	1	114.3940	0.000	1	114.3940	0.000	1	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)(CC[6a]HH)2	114.8950	0.000	1	114.8950	0.000	1	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)2(CC[5]HH)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)2(CC[5]HH)	107.9937	1.417	6	107.9937	2.007	6	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)3	112.2037	1.398	3	112.2037	1.954	3	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)(CHHP)2	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)(CHHP)2	109.8850	0.000	1	109.8850	0.000	1	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)2(CCHH)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)2(CCHH)	111.8955	1.442	4	111.8955	2.080	4	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)2(CC[5]HH)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)2(CC[5]HH)	111.3812	0.724	8	111.3812	0.525	8	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)3	112.0013	1.002	3	112.0013	1.004	3	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)3	109.9600	0.985	6	109.9600	0.969	6	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|H<1>,1|N<3>}	N(CC[5a]HH)3	110.7060	1.659	2	110.5050	0.561	9	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)3	110.4476	0.522	7	110.5050	0.561	9	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CH3)2	112.7420	0.000	1	112.7420	0.000	1	110.7390	3.084	42	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-4:C-4:C-4:	C(C[5a]N[5a]2)(NC[6]C)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	111.4320	0.000	1	111.4320	0.000	1	112.7140	3.287	2	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-4:C-4:C-4:	C(C[5a]N[5a]2)(NC[6]C)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	113.9960	0.000	1	113.9960	0.000	1	112.7140	3.287	2	112.0961	5.429	77	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	N(C[6a]C[6a]2)2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(NC[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	N(C[6a]C[6a]2)2(CC[5a]HH)	113.5240	0.000	1	113.5240	0.000	1	113.5240	0.000	1	113.5240	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]HH)(H)	111.1790	0.000	1	111.1790	0.000	1	111.1790	0.000	1	111.1790	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:S-4:	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	N(CC[5a]HH)(CCHH)(H)	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.9162	5.825	5	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CC3)(H)	111.1875	0.299	2	111.1875	0.089	2	111.1875	0.089	2	111.9162	5.825	5	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:H-1:	C(C[5a]C[5a]N[5a])(NHS)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(NHS)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(CC[5a]HH)(SC[6a]OO)(H)	116.0870	0.000	1	116.0870	0.000	1	116.0870	0.000	1	111.9162	5.825	5	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CC3)(H)	109.8270	0.000	1	109.8270	0.000	1	109.8270	0.000	1	111.9162	5.825	5	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	N(CC[5a]HH)2(CCHH)	112.6640	1.510	2	112.6640	2.281	2	112.6640	2.281	2	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHN){2|C<3>,2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	112.5420	0.000	1	112.5420	0.000	1	112.5420	0.000	1	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN){1|C<4>,2|C<3>}	N(CC[5a]HH)(CC[6a]HH)(CHHN)	111.5910	0.000	1	111.5910	0.000	1	111.5910	0.000	1	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]2)(NCS)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN){1|Br<1>,1|C<3>,1|S<2>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	112.6425	0.373	2	112.6425	0.139	2	112.6425	0.139	2	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	N(CC[5a]HH)(CH3)2	114.5090	0.000	1	114.5090	0.000	1	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	N(CC[5a]HH)2(CCHH)	109.6760	0.624	2	109.6760	0.389	2	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CC[5]HH)(CH3)	112.5410	0.000	1	112.5410	0.000	1	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CH3)2	113.6065	0.882	6	113.6065	0.778	6	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	N(CC[5a]HH)2(CH3)	112.5626	1.473	10	113.0913	1.696	18	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)2(CH3)	113.7523	0.657	8	113.0913	1.696	18	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)3	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)3	112.1623	0.926	6	112.1623	0.857	6	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)2(CCCH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	N(CC[5a]HH)2(CCCH)	112.9540	0.000	1	112.9540	0.000	1	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	N(CC[5a]HH)2(CCHH)	116.5900	0.000	1	116.5900	0.000	1	112.9501	2.324	36	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CCHH)	110.1210	0.000	1	110.1210	0.000	1	110.9160	1.264	2	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN){2|H<1>}	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	111.7110	0.000	1	111.7110	0.000	1	110.9160	1.264	2	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	N(CC[5a]HH)(CH3)2	112.5450	0.000	1	112.5450	0.000	1	112.8100	0.896	4	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN)	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN){1|N<2>,4|C<3>}	N(CC[5a]HH)(CCHH)2	112.8983	1.139	3	112.8983	1.298	3	112.8100	0.896	4	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CH3)2	113.8470	0.000	1	113.8470	0.000	1	113.1243	9.990	7	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN)	N(CC[5a]HH)3	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	N(CC[5a]HH)3	108.9055	0.021	2	108.9055	0.000	2	113.1243	9.990	7	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHN)	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	N(CC[5a]HH)2(CH3)	115.0530	1.726	4	115.0530	2.980	4	113.1243	9.990	7	112.8344	2.923	55	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:2:1:	3:2:4:	4:4:4:	C[5a]-3:N-3:C-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCHH)(CH3)	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN){2|C<3>,2|H<1>}	N(CC[5a]CH)(CCHH)(CH3)	115.9130	0.000	1	115.9130	0.000	1	115.9130	0.000	1	115.9130	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	2:2:4:	4:3:1:	C[6a]-3:C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	111.4500	0.000	1	111.4500	0.000	1	111.4500	0.000	1	111.4500	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:2:4:	4:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(CCCH)(H)	105.9700	0.000	1	105.9700	0.000	1	105.9700	0.000	1	109.3360	22.660	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:2:4:	4:4:1:	C[6a]-3:C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	112.7020	0.000	1	112.7020	0.000	1	112.7020	0.000	1	109.3360	22.660	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){2|C<3>,2|H<1>}	N(CC[5a]CH)(SCO)(H)	111.4330	0.000	1	111.4330	0.000	1	111.4330	0.000	1	110.7560	0.917	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN){2|H<1>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	110.0790	0.000	1	110.0790	0.000	1	110.0790	0.000	1	110.7560	0.917	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:3:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:S-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]CH)(SC[6a]OO)(H)	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	114.1680	2.032	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN){1|C<3>,1|H<1>}	N(CC[5a]C[6a]H)(CCCH)(H)	113.1600	0.000	1	113.1600	0.000	1	113.1600	0.000	1	114.1680	2.032	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]HN){1|C<3>}	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	114.2250	0.000	1	114.2250	0.000	1	114.2250	0.000	1	112.4443	3.410	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[6a]HN){4|C<3>}	N(CC[5a]C[6a]H)(CC[6a]HH)2	112.5700	0.000	1	112.5700	0.000	1	112.5700	0.000	1	112.4443	3.410	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:1:	3:3:4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	110.5380	0.000	1	110.5380	0.000	1	110.5380	0.000	1	112.4443	3.410	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:2:	3:3:4:	4:3:2:	C[5a]-3:C-3:N-3:O-2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:C-3:O-2:	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCNO)	N(CC[5a]CO)(CCO)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCNO){1|H<1>,3|C<3>,3|C<4>}	N(CC[5a]CO)(CCO)(OC)	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:4:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CN){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[5a]2C)(H)	107.5140	0.000	1	107.5140	0.000	1	107.5140	0.000	1	108.9170	3.937	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:4:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:C-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]2C)(H)	110.3200	0.000	1	110.3200	0.000	1	110.3200	0.000	1	108.9170	3.937	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:3:4:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CN)	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CN){2|C<3>,2|H<1>}	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	112.6590	0.000	1	112.6590	0.000	1	112.6590	0.000	1	112.6590	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:4:1:	3:2:4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	109.8500	0.000	1	109.8500	0.000	1	109.8500	0.000	1	109.8500	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:4:1:	3:2:4:	4:4:1:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5]-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	111.6840	0.000	1	111.6840	0.000	1	111.6840	0.000	1	111.6840	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:4:3:	2:2:4:	4:3:1:	C[5a]-3:C[5a]-3:C-4:N-3:	N[5a]-2:S[5a]-2:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN)	N(CC[5a]2C)(SCO)(H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN){2|C<3>}	N(CC[5a]2C)(SCO)(H)	106.3880	0.000	1	106.3880	0.000	1	106.3880	0.000	1	106.3880	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:4:3:	3:2:4:	4:3:1:	C[5a]-3:C[5a]-3:C-4:N-3:	C[5a]-3:S[5a]-2:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN)	N(CC[5a]2C)(SCO)(H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN){2|H<1>}	N(CC[5a]2C)(SCO)(H)	109.7440	0.000	1	109.7440	0.000	1	109.7440	0.000	1	109.7440	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:3:4:3:	3:3:4:	4:4:1:	C[5a]-3:C[6a]-3:C-4:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:S-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN)	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	110.8205	0.388	2	110.8205	0.151	2	110.8205	0.151	2	110.8205	0.151	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	2:2:4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:S-4:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|S<2>}	N(CC[5a]CH)(SC[6a]OO)(H)	113.9460	0.095	2	113.9460	0.009	2	113.6223	0.319	3	113.6223	0.319	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	2:2:4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:S-4:H-1:	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|S<2>}	N(CC[5a]CH)(SC[6a]OO)(H)	112.9750	0.000	1	112.9750	0.000	1	113.6223	0.319	3	113.6223	0.319	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	N(CC[5a]CH)(CCO)(H)	109.1130	0.000	1	109.1130	0.000	1	109.1130	0.000	1	109.9633	0.689	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN){1|C<3>}	N(CC[5a]CH)(SCO)(H)	110.0060	0.000	1	110.0060	0.000	1	110.0060	0.000	1	109.9633	0.689	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN)	N(CC[5a]C[5]H)(SCO)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN){2|H<1>}	N(CC[5a]C[5]H)(SCO)(H)	110.7710	0.000	1	110.7710	0.000	1	110.7710	0.000	1	109.9633	0.689	3	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:3:2:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:O-2:	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN){2|C<3>}	N(CC[5a]CH)(CNO)(OH)	109.6250	0.000	1	109.6250	0.000	1	109.6250	0.000	1	109.6250	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:P-4:H-1:	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	N(CC[5a]CH)(PC[6a]2O)(H)	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){2|H<1>}	N(CC[5a]CH)(PC[6a]2O)(H)	109.6750	0.000	1	109.6750	0.000	1	109.6750	0.000	1	110.6010	0.418	4	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	N(CC[5a]CH)(CC[6a]3)(H)	111.0540	0.000	1	111.0540	0.000	1	110.9097	0.055	3	110.6010	0.418	4	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	N(CC[5a]CH)(CC[6a]3)(H)	110.8375	0.282	2	110.8375	0.080	2	110.9097	0.055	3	110.6010	0.418	4	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:2:4:	4:4:2:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:O-2:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN){2|H<1>}	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:S-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]CH)(SCO)(H)	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:S-4:H-1:	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|H<1>,2|C<3>}	N(CC[5a]CH)(SC[6a]OO)(H)	106.6400	0.000	1	106.6400	0.000	1	106.6400	0.000	1	110.9415	37.006	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:3:4:	4:4:1:	C[5a]-3:P-4:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP)	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP){3|C<3>}	N(CC[5a]HP)(CC[6a]HH)(H)	115.2430	0.000	1	115.2430	0.000	1	115.2430	0.000	1	110.9415	37.006	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:3:4:	4:4:2:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:O-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	116.3700	0.000	1	116.3700	0.000	1	116.5670	0.078	2	116.5670	0.078	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:3:1:	3:3:4:	4:4:2:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:O-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	116.7640	0.000	1	116.7640	0.000	1	116.5670	0.078	2	116.5670	0.078	2	112.1284	5.363	202	112.1284	5.363	202
490	727	956	0:SP3_SP2_SP3	C	C[5a]	N	3:4:4:3:	3:2:4:	4:3:1:	C[5a]-3:C-4:C-4:N-3:	N[5a]-3:N[5a]-2:C-4:	C-4:N-3:H-1:	C(C[5a]N[5a]2)(CH3)2(NHN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCCN)	N(CC[5a]CC)(NCH)(H)	C(C[5a]N[5a]2)(CH3)2(NHN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCCN)	N(CC[5a]CC)(NCH)(H)	105.9790	0.000	1	105.9790	0.000	1	105.9790	0.000	1	105.9790	0.000	1	112.1284	5.363	202	112.1284	5.363	202
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:C-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5]-3:C-4:	C(C[5a]N[5a]2)(CC[5])(H)2	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH)	C(C[5]N[5]2)(CC[5a]HH)	C(C[5a]N[5a]2)(CC[5])(H)2	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH){2|C<2>}	C(C[5]N[5]2)(CC[5a]HH)	113.3030	0.000	1	113.3030	0.000	1	113.3030	0.000	1	113.3030	0.000	1	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:N-1:	C(C[5a]C[5a]O[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a]O[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	C(CC[5a]HH)(N)	112.2100	0.000	1	112.2100	0.000	1	112.2100	0.000	1	111.7325	0.456	2	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:N-1:	C(C[5a]C[5a]S[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a]S[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|H<1>}	C(CC[5a]HH)(N)	111.2550	0.000	1	111.2550	0.000	1	111.2550	0.000	1	111.7325	0.456	2	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Br<1>,1|H<1>,2|C<3>}	C(CC[5a]HH)(N)	112.5760	0.000	1	112.2010	1.331	8	112.2010	1.331	8	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HH)(N)	112.1380	0.000	1	112.2010	1.331	8	112.2010	1.331	8	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	C(CC[5a]HH)(N)	111.1975	0.501	2	112.2010	1.331	8	112.2010	1.331	8	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	C(CC[5a]HH)(N)	114.1190	0.000	1	112.2010	1.331	8	112.2010	1.331	8	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(N)	112.1267	1.268	3	112.2010	1.331	8	112.2010	1.331	8	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]2)(CN)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a]2)(CN)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CCHH){5|C<3>}	C(CC[5a]HH)(N)	114.6580	0.000	1	114.6580	0.000	1	114.6580	0.000	1	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){2|H<1>,2|N<2>}	C(CC[5a]HH)(N)	112.5700	0.000	1	112.5700	0.000	1	112.4023	0.044	3	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:C-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(N)	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	C(CC[5a]HH)(N)	112.3185	0.216	2	112.3185	0.047	2	112.4023	0.044	3	112.4561	1.344	12	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:1:	3:2:4:	4:2:	C[5a]-3:N-3:C-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-2:	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN)	C(CC[5a]HN)(CC[6a])	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN){2|C<3>,2|H<1>}	C(CC[5a]HN)(CC[6a])	110.6190	0.000	1	110.6190	0.000	1	110.6190	0.000	1	110.6190	0.000	1	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	C(CC[5a]CH)(N)	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){1|C<4>,3|C<3>}	C(CC[5a]CH)(N)	112.3990	0.000	1	112.3855	0.000	2	112.3855	0.000	2	112.2735	0.863	4	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	C(CC[5a]CH)(N)	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){4|C<3>}	C(CC[5a]CH)(N)	112.3720	0.000	1	112.3855	0.000	2	112.3855	0.000	2	112.2735	0.863	4	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH){1|H<1>}	C(CC[5a]C[6a]H)(N)	113.2880	0.000	1	113.2880	0.000	1	112.1615	2.538	2	112.2735	0.863	4	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH)	C(CC[5a]C[6a]H)(N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH){2|C<3>}	C(CC[5a]C[6a]H)(N)	111.0350	0.000	1	111.0350	0.000	1	112.1615	2.538	2	112.2735	0.863	4	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:2:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(CC[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CC[6a])	112.5920	0.000	1	112.5920	0.000	1	112.5920	0.000	1	111.2217	1.635	3	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:2:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	C(CC[5a]C[6a]H)(CC)	110.5365	0.674	2	110.5365	0.454	2	110.5365	0.454	2	111.2217	1.635	3	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:2:	3:2:4:	4:1:	C[5a]-3:C[6a]-3:C-2:C-2:	C[5a]-3:N[5a]-2:C-4:	C-4:N-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CN)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CC)	C(CC[5a]C[6a]C)(N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CN)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CC){1|C<3>,1|H<1>}	C(CC[5a]C[6a]C)(N)	109.4845	1.213	2	109.4845	1.471	2	109.4845	1.471	2	109.4845	1.471	2	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:2:2:	3:2:4:	4:2:	C[5a]-3:C[5a]-3:C-2:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:C-2:	C(C[5a]C[5a]S[5a])2(CC)(OH)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO)	C(CC[5a]2O)(CC)	C(C[5a]C[5a]S[5a])2(CC)(OH)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	C(CC[5a]2O)(CC)	109.0976	0.590	8	109.0976	0.348	8	109.0976	0.348	8	109.0976	0.348	8	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:4:2:	3:3:4:	4:2:	C[5a]-3:C[5a]-3:C-4:C-2:	C[5a]-3:N[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(CC[5a]2C)(CC[6a])	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C(CC[5a]2C)(CC[6a])	108.7603	1.010	10	108.7603	1.019	10	108.8339	0.714	18	108.8836	0.721	19	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:4:2:	3:3:4:	4:2:	C[5a]-3:C[5a]-3:C-4:C-2:	C[5a]-3:N[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(CC[5a]2C)(CH)	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C(CC[5a]2C)(CH)	109.0410	0.629	4	109.0410	0.396	4	108.8339	0.714	18	108.8836	0.721	19	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:4:2:	3:3:4:	4:2:	C[5a]-3:C[5a]-3:C-4:C-2:	C[5a]-3:N[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(CC[5a]2C)(CSi)	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C(CC[5a]2C)(CSi)	108.8107	0.719	4	108.8107	0.517	4	108.8339	0.714	18	108.8836	0.721	19	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:3:4:2:	3:3:4:	4:2:	C[5a]-3:C[6a]-3:C-4:C-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC)	C(CC[5a]C[6a]C)(CC[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	C(CC[5a]C[6a]C)(CC[6a])	109.7790	0.000	1	109.7790	0.000	1	109.7790	0.000	1	108.8836	0.721	19	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH)	C(CC[5a]CH)(N)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]CH)(N)	111.1830	0.000	1	111.1830	0.000	1	110.9010	0.060	3	110.6923	0.214	4	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(CC[5a]CH)(N)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,3|C<3>}	C(CC[5a]CH)(N)	110.7600	0.034	2	110.7600	0.001	2	110.9010	0.060	3	110.6923	0.214	4	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:C-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:N-1:	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH)	C(CC[5a]CH)(N)	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH){2|C<3>}	C(CC[5a]CH)(N)	110.0660	0.000	1	110.0660	0.000	1	110.0660	0.000	1	110.6923	0.214	4	110.3854	3.189	57	110.3854	3.189	57
490	727	983	0:SP3_SP1_SP2	C	C[5a]	C	3:4:2:1:	3:3:4:	4:2:	C[5a]-3:C[6]-4:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CH)	C(CC[5a]C[6]H)(CH)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]C[6]H)(CH)	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	110.3854	3.189	57	110.3854	3.189	57
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:3:4:1:	3:2:4:	4:2:2:1:	C[5a]-3:C[6a]-3:P-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-2:O-1:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(PO3)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HP)	P(CC[5a]C[6a]H)(OC[6a])2(O)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(PO3)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HP){2|C<3>}	P(CC[5a]C[6a]H)(OC[6a])2(O)	110.8410	0.000	1	110.8410	0.000	1	110.8410	0.000	1	110.8410	0.000	1	112.6323	2.155	12	112.6323	2.155	12
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:4:1:1:	2:2:4:	4:2:2:1:	C[5a]-3:P-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:O-2:O-2:O-1:	C(C[5a]N[5a]O[5a])(PO3)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHP)	P(CC[5a]HH)(OH)2(O)	C(C[5a]N[5a]O[5a])(PO3)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHP){2|C<3>}	P(CC[5a]HH)(OH)2(O)	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.6323	2.155	12	112.6323	2.155	12
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:4:1:1:	3:2:4:	4:2:2:1:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:O-2:O-2:O-1:	C(C[5a]C[5a]S[5a])(PO3)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHP)	P(CC[5a]HH)(OH)2(O)	C(C[5a]C[5a]S[5a])(PO3)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHP){1|O<1>}	P(CC[5a]HH)(OH)2(O)	115.1170	0.000	1	115.1170	0.000	1	115.1170	0.000	1	115.1170	0.000	1	112.6323	2.155	12	112.6323	2.155	12
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:4:1:1:	3:3:4:	3:3:4:1:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	P(C[6a]C[6a]2)2(CC[5a]HH)(O)	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){2|H<1>}	P(C[6a]C[6a]2)2(CC[5a]HH)(O)	111.8440	0.000	2	111.8440	0.000	2	111.8440	0.000	2	111.8440	0.000	2	112.6323	2.155	12	112.6323	2.155	12
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:4:1:1:	3:3:4:	3:3:4:2:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHHP)	P(C[6a]C[6a]2)2(CC[5a]HH)(OZn)	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	P(C[6a]C[6a]2)2(CC[5a]HH)(OZn)	113.2710	0.495	4	113.2710	0.245	4	113.2710	0.245	4	113.2710	0.245	4	112.6323	2.155	12	112.6323	2.155	12
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:4:2:1:	3:2:4:	4:2:2:1:	C[5a]-3:P-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-2:O-1:	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP)	P(CC[5a]HO)(OC)2(O)	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP){2|H<1>}	P(CC[5a]HO)(OC)2(O)	114.4030	0.000	1	114.4030	0.000	1	114.4030	0.000	1	114.4030	0.000	1	112.6323	2.155	12	112.6323	2.155	12
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:4:3:1:	3:3:4:	4:2:2:1:	C[5a]-3:P-4:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-2:O-1:	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP)	P(CC[5a]HN)(OC)2(O)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP){3|C<3>}	P(CC[5a]HN)(OC)2(O)	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	111.6040	0.000	1	112.6323	2.155	12	112.6323	2.155	12
490	727	992	0:SP3_SP2_SP3	C	C[5a]	P	3:4:4:1:	3:3:4:	4:2:2:1:	C[5a]-3:C-4:P-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(PO3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP)	P(CC[5a]CH)(OC)2(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(PO3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP){1|C<4>,1|H<1>,2|C<3>}	P(CC[5a]CH)(OC)2(O)	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	112.6323	2.155	12	112.6323	2.155	12
490	727	999	0:SP3_SP2_SP3	C	C[5a]	N[5]	3:4:1:1:	3:2:4:	4:4:4:1:	C[5a]-3:N[5]-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5a]N[5a]2)(N[5]C[5]2H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH)	N[5](C[5]C[5]HH)2(CC[5a]HH)(H)	C(C[5a]N[5a]2)(N[5]C[5]2H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	N[5](C[5]C[5]HH)2(CC[5a]HH)(H){4|H<1>}	111.0820	0.000	1	111.0820	0.000	1	111.0820	0.000	1	111.0820	0.000	1	111.0820	0.000	1	111.0820	0.000	1
490	730	730	0:SP3_SP2_SP2	C	As	As	3:3:1:1:	2:2:4:	2:2:4:	As-3:As-3:H-1:H-1:	S-2:S-2:C-4:	S-2:S-2:C-4:	C(AsSS)2(H)2	As(SC[6a])2(CAsHH)	As(SC[6a])2(CAsHH)	C(AsSS)2(H)2	As(SC[6a])2(CAsHH)	As(SC[6a])2(CAsHH)	115.9260	0.000	1	115.9260	0.000	1	115.9260	0.000	1	115.9260	0.000	1	115.9260	0.000	1	115.9260	0.000	1
490	730	730	0:SP3_SP3_SP3	C	As	As	3:3:1:1:	4:1:1:	4:4:1:	As-3:As-3:H-1:H-1:	C-4:I-1:I-1:	C-4:C-4:I-1:	C(AsCI)(AsII)(H)2	As(CAsHH)(I)2	As(CAsHH)2(I)	C(AsCI)(AsII)(H)2	As(CAsHH)(I)2	As(CAsHH)2(I)	115.4360	1.824	2	115.4360	3.328	2	115.4360	3.328	2	115.4360	3.328	2	115.3480	1.687	3	115.3480	1.687	3
490	730	730	0:SP3_SP3_SP3	C	As	As	3:3:1:1:	4:4:1:	4:4:1:	As-3:As-3:H-1:H-1:	C-4:C-4:I-1:	C-4:C-4:I-1:	C(AsCI)2(H)2	As(CAsHH)2(I)	As(CAsHH)2(I)	C(AsCI)2(H)2	As(CAsHH)2(I)	As(CAsHH)2(I)	115.1720	0.000	1	115.1720	0.000	1	115.1720	0.000	1	115.1720	0.000	1	115.3480	1.687	3	115.3480	1.687	3
490	730	830	0:SP3_SP-NON_SP3	C	As	F	3:1:1:1:	3:4:4:	4:	As-3:F-1:F-1:F-1:	As-3:C-4:C-4:	C-4:	C(AsAsC)(F)3	As(AsCC)(CF3)2	F(CAsFF)	C(AsAsC)(F)3	As(AsCC)(CF3)2	F(CAsFF)	111.7645	3.403	6	111.7645	11.581	6	111.7645	11.581	6	111.7645	11.581	6	111.7645	11.581	6	111.7645	11.581	6
490	730	880	0:SP3_SP3_SP3	C	As	Si	3:4:4:1:	4:4:1:	4:4:4:4:	As-3:Si-4:Si-4:H-1:	C-4:C-4:Cl-1:	C-4:C-4:C-4:C-4:	C(AsClC)(SiC3)2(H)	As(CSi2H)2(Cl)	Si(CAsSiH)(CH3)3	C(AsClC)(SiC3)2(H)	As(CSi2H)2(Cl)	Si(CAsSiH)(CH3)3	112.2480	7.200	4	112.2480	51.841	4	112.2480	51.841	4	112.2480	51.841	4	112.6416	27.336	7	112.6416	27.336	7
490	730	880	0:SP3_SP3_SP3	C	As	Si	4:3:3:1:	4:4:4:	4:4:4:4:	Si-4:As-3:C-3:H-1:	C-4:C-4:C-4:	C-4:C-4:C-4:C-4:	C(SiC3)(AsCC)(CCH)(H)	As(CSiCH)3	Si(CAsCH)(CH3)3	C(SiC3)(AsCC)(CCH)(H)	As(CSiCH)3	Si(CAsCH)(CH3)3	113.1663	1.877	3	113.1663	3.524	3	113.1663	3.524	3	113.1663	3.524	3	112.6416	27.336	7	112.6416	27.336	7
490	730	930	0:SP3_SP2_SP3	C	As	C	4:3:3:1:	4:4:4:	4:3:1:	Si-4:As-3:C-3:H-1:	C-4:C-4:C-4:	C-4:C-3:H-1:	C(SiC3)(AsCC)(CCH)(H)	As(CSiCH)3	C(CAsSiH)(CSiH)(H)	C(SiC3)(AsCC)(CCH)(H)	As(CSiCH)3	C(CAsSiH)(CSiH)(H)	112.6607	5.670	3	112.6607	32.154	3	112.6607	32.154	3	112.6607	32.154	3	112.6607	32.154	3	112.6607	32.154	3
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:1:1:1:	3:4:4:	4:	As-3:H-1:H-1:H-1:	C[6a]-3:As-4:C-4:	C-4:	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	H(CAsHH)	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	H(CAsHH)	109.5087	0.016	3	109.5087	0.000	3	109.4740	0.001	8	109.4185	1.300	31	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:1:1:1:	3:4:4:	4:	As-3:H-1:H-1:H-1:	C[6a]-3:As-4:C-4:	C-4:	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	H(CAsHH)	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	H(CAsHH)	109.4532	0.016	5	109.4532	0.000	5	109.4740	0.001	8	109.4185	1.300	31	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:1:1:1:	3:4:4:	4:	As-3:H-1:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:	C(AsC[6a]C)(H)3	As(C[6a]C[6a]2)(CH3)2	H(CAsHH)	C(AsC[6a]C)(H)3	As(C[6a]C[6a]2)(CH3)2	H(CAsHH)	109.4668	0.035	11	109.4668	0.001	11	109.4668	0.001	11	109.4185	1.300	31	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:1:1:1:	3:4:4:	4:	As-3:H-1:H-1:H-1:	C[6a]-3:P-4:C-4:	C-4:	C(AsC[6a]P)(H)3	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	H(CAsHH)	C(AsC[6a]P)(H)3	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	H(CAsHH)	109.2287	2.782	6	109.2287	7.739	6	109.3373	3.532	12	109.4185	1.300	31	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:1:1:1:	3:4:4:	4:	As-3:H-1:H-1:H-1:	C[6a]-3:P-4:C-4:	C-4:	C(AsC[6a]P)(H)3	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	H(CAsHH)	C(AsC[6a]P)(H)3	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	H(CAsHH)	109.4460	0.050	6	109.4460	0.002	6	109.3373	3.532	12	109.4185	1.300	31	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:3:1:1:	2:2:4:	4:	As-3:As-3:H-1:H-1:	S-2:S-2:C-4:	C-4:	C(AsSS)2(H)2	As(SC[6a])2(CAsHH)	H(CAs2H)	C(AsSS)2(H)2	As(SC[6a])2(CAsHH)	H(CAs2H)	108.3107	0.027	4	108.3107	0.001	4	108.3107	0.001	4	108.3107	0.001	4	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:3:1:1:	3:4:4:	4:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	As(C[6a]C[6a]2)(CC[6a]HH)2	H(CC[6a]AsH)	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	As(C[6a]C[6a]2)(CC[6a]HH)2	H(CC[6a]AsH)	109.2913	0.678	8	109.2913	0.460	8	109.2913	0.460	8	109.2913	0.460	8	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:4:1:1:	3:3:4:	4:	As-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(AsC[6a]2)(CAsHH)(H)2	As(C[6a]C[6a]2)2(CCHH)	H(CAsCH)	C(AsC[6a]2)(CAsHH)(H)2	As(C[6a]C[6a]2)2(CCHH)	H(CAsCH)	109.6380	0.030	2	109.6380	0.001	2	108.4100	3.086	4	108.4100	3.086	4	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP2	C	As	H	3:4:1:1:	3:3:4:	4:	As-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(AsC[6a]2)(CCHH)(H)2	As(C[6a]C[6a]2)2(CCHH)	H(CAsCH)	C(AsC[6a]2)(CCHH)(H)2	As(C[6a]C[6a]2)2(CCHH)	H(CAsCH)	107.1820	1.796	2	107.1820	3.226	2	108.4100	3.086	4	108.4100	3.086	4	109.2168	1.276	47	109.2168	1.276	47
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:1:1:1:	3:4:1:	4:	As-3:H-1:H-1:H-1:	N-3:C-4:Cl-1:	C-4:	C(AsClN)(H)3	As(NC[6a]Si)(CH3)(Cl)	H(CAsHH)	C(AsClN)(H)3	As(NC[6a]Si)(CH3)(Cl)	H(CAsHH)	109.4757	0.038	6	109.4757	0.001	6	109.4757	0.001	6	109.4757	0.001	6	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:1:1:1:	4:3:1:	4:	As-3:H-1:H-1:H-1:	C-4:N-3:Cl-1:	C-4:	C(AsClN)(H)3	As(CH3)(NCC)(Cl)	H(CAsHH)	C(AsClN)(H)3	As(CH3)(NCC)(Cl)	H(CAsHH)	109.5037	0.056	4	109.5037	0.003	4	109.5037	0.003	4	109.5037	0.003	4	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:1:1:1:	4:4:2:	4:	As-3:H-1:H-1:H-1:	C-4:C-4:C-2:	C-4:	C(AsCC)(H)3	As(CH3)2(CN)	H(CAsHH)	C(AsCC)(H)3	As(CH3)2(CN)	H(CAsHH)	109.4728	0.029	5	109.4728	0.001	5	109.4728	0.001	5	109.4728	0.001	5	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:3:1:1:	4:1:1:	4:	As-3:As-3:H-1:H-1:	C-4:I-1:I-1:	C-4:	C(AsCI)(AsII)(H)2	As(CAsHH)(I)2	H(CAs2H)	C(AsCI)(AsII)(H)2	As(CAsHH)(I)2	H(CAs2H)	107.9335	0.408	2	107.9335	0.166	2	107.9335	0.166	2	107.9335	0.166	2	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:3:1:1:	4:4:1:	4:	As-3:As-3:H-1:H-1:	C-4:C-4:I-1:	C-4:	C(AsCI)(AsII)(H)2	As(CAsHH)2(I)	H(CAs2H)	C(AsCI)(AsII)(H)2	As(CAsHH)2(I)	H(CAs2H)	108.0065	0.427	4	108.0065	0.182	4	108.0146	0.079	8	108.3115	0.617	16	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:3:1:1:	4:4:1:	4:	As-3:As-3:H-1:H-1:	C-4:C-4:I-1:	C-4:	C(AsCI)2(H)2	As(CAsHH)2(I)	H(CAs2H)	C(AsCI)2(H)2	As(CAsHH)2(I)	H(CAs2H)	108.0228	0.038	4	108.0228	0.001	4	108.0146	0.079	8	108.3115	0.617	16	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:As-3:H-1:H-1:	C-4:C-4:Cl-1:	C-4:	C(C[6a]C[6a]2)(AsClC)(H)2	As(CC[6a]HH)2(Cl)	H(CC[6a]AsH)	C(C[6a]C[6a]2)(AsClC)(H)2	As(CC[6a]HH)2(Cl)	H(CC[6a]AsH)	108.5902	1.001	4	108.5902	1.002	4	108.5902	1.002	4	108.3115	0.617	16	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:As-3:H-1:H-1:	C-4:C-4:I-1:	C-4:	C(C[6a]C[6a]2)(AsCI)(H)2	As(CC[6a]HH)2(I)	H(CC[6a]AsH)	C(C[6a]C[6a]2)(AsCI)(H)2	As(CC[6a]HH)2(I)	H(CC[6a]AsH)	108.6265	1.195	4	108.6265	1.428	4	108.6265	1.428	4	108.3115	0.617	16	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:3:1:1:	4:4:4:	4:	C[6a]-3:As-3:H-1:H-1:	C-4:C-4:P-4:	C-4:	C(C[6a]C[6a]2)(AsCP)(H)2	As(CC[6a]HH)2(PC[6a]2C)	H(CC[6a]AsH)	C(C[6a]C[6a]2)(AsCP)(H)2	As(CC[6a]HH)2(PC[6a]2C)	H(CC[6a]AsH)	109.2715	1.951	4	109.2715	3.807	4	109.2825	3.718	8	109.2825	3.718	8	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:3:1:1:	4:4:4:	4:	C[6a]-3:As-3:H-1:H-1:	C-4:C-4:P-4:	C-4:	C(C[6a]C[6a]2)(AsCP)(H)2	As(CC[6a]HH)2(PC[6a]CC)	H(CC[6a]AsH)	C(C[6a]C[6a]2)(AsCP)(H)2	As(CC[6a]HH)2(PC[6a]CC)	H(CC[6a]AsH)	109.2935	2.206	4	109.2935	4.867	4	109.2825	3.718	8	109.2825	3.718	8	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	3:4:4:1:	4:4:1:	4:	As-3:Si-4:Si-4:H-1:	C-4:C-4:Cl-1:	C-4:	C(AsClC)(SiC3)2(H)	As(CSi2H)2(Cl)	H(CAsSi2)	C(AsClC)(SiC3)2(H)	As(CSi2H)2(Cl)	H(CAsSi2)	105.4705	2.497	2	105.4705	6.234	2	105.4705	6.234	2	105.4705	6.234	2	108.6416	2.031	46	108.6416	2.031	46
490	730	951	0:SP3_SP-NON_SP3	C	As	H	4:3:3:1:	4:4:4:	4:	Si-4:As-3:C-3:H-1:	C-4:C-4:C-4:	C-4:	C(SiC3)(AsCC)(CCH)(H)	As(CSiCH)3	H(CAsSiC)	C(SiC3)(AsCC)(CCH)(H)	As(CSiCH)3	H(CAsSiC)	107.0767	1.675	3	107.0767	2.806	3	107.0767	2.806	3	107.0767	2.806	3	108.6416	2.031	46	108.6416	2.031	46
490	742	951	0:SP3_SP-NON_SP3	C	B[4]	H	4:4:1:1:	4:4:4:2:	4:	B[4]-4:C-4:H-1:H-1:	P[4]-4:P[4]-4:C-4:O-2:	C-4:	C(B[4]P[4]2O)(CCCH)(H)2	B[4](P[4]B[4]CC)2(CCHH)(OS)	H(CB[4]CH)	C(B[4]P[4]2O)(CCCH)(H)2	B[4](P[4]B[4]CC)2(CCHH)(OS){1|C<4>,1|H<1>}	H(CB[4]CH)	107.0165	0.019	2	107.0165	0.000	2	107.0165	0.000	2	107.0165	0.000	2	107.0165	0.000	2	107.0165	0.000	2
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	2:2:4:	2:2:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-2:N[6]-2:C-4:	N[6]-2:N[6]-2:C-4:	C(C[6]N[6]2)2(H)2	C[6](N[6]N[6])2(CC[6]HH)	C[6](N[6]N[6])2(CC[6]HH)	C(C[6]N[6]2)2(H)2	C[6](N[6]N[6])2(CC[6]HH){1|C<3>,2|C<4>}	C[6](N[6]N[6])2(CC[6]HH){1|C<3>,2|C<4>}	113.8000	0.000	1	113.8000	0.000	1	113.8000	0.000	1	113.8000	0.000	1	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6,6]-3:C[6]-3:C-4:	C[6,6]-3:C[6]-3:C-4:	C(C[6]C[6,6]C[6])2(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CC[6]HH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CC[6]HH)	C(C[6]C[6,6]C[6])2(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CC[6]HH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(CC[6]HH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	112.9050	0.266	2	112.9050	0.071	2	112.9050	0.071	2	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:	C[6]-3:N[6]-3:C-4:	C(C[6]C[6,6a]N[6])(C[6]C[6]N[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Pd)(CC[6]HH)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6]HH)	C(C[6]C[6,6a]N[6])(C[6]C[6]N[6])(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]Pd)(CC[6]HH){2|H<1>,3|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6]HH){1|C<3>,1|H<1>,1|O<2>}	114.7260	0.000	1	114.7260	0.000	1	114.7260	0.000	1	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CC[6]HH)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CC[6]HH){2|C<3>,2|C<4>}	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CC[6]HH){2|C<3>,2|C<4>}	111.8260	0.000	1	111.8260	0.000	1	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){1|C<3>,1|C<4>,1|H<1>}	112.9103	1.320	3	112.7511	4.423	13	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){1|C<3>,1|H<1>,1|O<1>}	110.9045	1.688	4	112.7511	4.423	13	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){1|C<3>,2|C<4>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){1|C<3>,2|C<4>}	113.0697	1.446	4	112.7511	4.423	13	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){1|C<4>,2|C<3>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){2|C<3>}	114.0220	0.000	1	112.7511	4.423	13	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){2|C<3>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HH){3|C<3>}	117.1140	0.000	1	112.7511	4.423	13	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)2(CC[6]HH)	C[6](C[6]C[6]H)2(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]H)2(CC[6]HH){1|C<3>,2|C<4>}	C[6](C[6]C[6]H)2(CC[6]HH){1|C<3>,2|C<4>}	114.7682	1.753	4	114.7682	3.074	4	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]O)2(CC[6]HH)	C[6](C[6]C[6]O)2(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]O)2(CC[6]HH){1|C<4>,4|H<1>}	C[6](C[6]C[6]O)2(CC[6]HH){1|C<4>,4|H<1>}	116.4360	0.652	3	116.4360	0.425	3	113.6177	5.262	21	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C[6]-3:N[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](C[6]C[6]H)(N[6]C[6]B)(CC[6]HH)	C[6](C[6]C[6]H)(N[6]C[6]B)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](C[6]C[6]H)(N[6]C[6]B)(CC[6]HH){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]B)(CC[6]HH){1|C<3>,2|H<1>}	113.1750	0.000	1	113.1750	0.000	1	113.1750	0.000	1	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[6]HH)	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	115.6880	0.000	1	115.6880	0.000	1	114.9228	14.157	9	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH){1|C<3>,1|C<4>,1|H<1>}	110.0500	0.000	1	112.3550	5.393	3	114.9228	14.157	9	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	113.5075	1.678	2	112.3550	5.393	3	114.9228	14.157	9	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HH)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	113.9065	0.873	2	113.9065	0.763	2	114.9228	14.157	9	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]HH)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	115.9560	0.000	1	115.9560	0.000	1	114.9228	14.157	9	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]HH)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]HH){1|C<3>,1|H<1>,1|O<2>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]HH){1|H<1>,2|C<3>}	123.7240	0.000	1	123.7240	0.000	1	114.9228	14.157	9	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]N[6])2(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|H<1>}	114.0590	0.000	1	114.0590	0.000	1	114.9228	14.157	9	113.9408	7.054	34	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	4:3:4:	4:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|C<4>}	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH){1|C<3>,2|C<4>}	114.4854	2.029	10	114.6568	4.112	12	114.6568	4.112	12	114.6568	4.112	12	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:1:1:	4:3:4:	4:3:4:	C[6]-3:C[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH)	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH)	C(C[6]C[6]2)2(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH){1|C<4>,2|C<3>}	C[6](C[6]C[6]OU)(C[6]C[6]H)(CC[6]HH){1|C<4>,2|C<3>}	115.5140	2.530	2	114.6568	4.112	12	114.6568	4.112	12	114.6568	4.112	12	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:2:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	C[6]-3:N[6]-3:C-4:	C(C[6]C[6]N[6])2(OFe)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OFe)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	110.2000	0.000	1	110.2000	0.000	1	110.2000	0.000	1	109.3260	0.402	6	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:2:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	109.0143	0.691	3	109.0143	0.477	3	109.1512	0.274	5	109.3260	0.402	6	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:2:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OH)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OH)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	109.3565	0.016	2	109.3565	0.000	2	109.1512	0.274	5	109.3260	0.402	6	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:2:4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-2:C-4:	C(C[6]C[6]2)2(CHH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C[6](C[6]C[6]O)(C[6]C[6])(CC[6]CH)	C(C[6]C[6]2)2(CHH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]O)(C[6]C[6])(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	112.3640	0.000	1	112.3640	0.000	1	112.3640	0.000	1	112.3640	0.000	1	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(CCH)(H)	C[6](C[6]C[6]O)2(CC[6]CH)	C[6](C[6]C[6]O)2(CC[6]CH)	C(C[6]C[6]2)2(CCH)(H)	C[6](C[6]C[6]O)2(CC[6]CH){1|C<4>,4|H<1>}	C[6](C[6]C[6]O)2(CC[6]CH){1|C<4>,4|H<1>}	115.1961	0.631	7	115.1961	0.398	7	113.9203	13.364	8	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(CC[6a]O)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(CC[6]CH)	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(CC[6]CH)	C(C[6]C[6]2)2(CC[6a]O)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(CC[6]CH){1|O<1>,4|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]2)(CC[6]CH){1|O<1>,4|C<3>}	104.9890	0.000	1	104.9890	0.000	1	113.9203	13.364	8	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-3:O-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(COO)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO)	C(C[6]C[6]N[6])2(COO)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO){1|C<3>,2|H<1>}	109.9063	0.186	3	109.9063	0.034	3	109.9063	0.034	3	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:F-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6,6]Cu)(C[6]C[6]H)(CC[6]2F)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F)	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6,6]Cu)(C[6]C[6]H)(CC[6]2F){1|C<3>,1|H<1>,1|N<3>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F){1|C<3>,2|H<1>}	112.2786	1.093	12	112.2786	1.194	12	111.8969	1.903	18	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:F-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F)	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F){1|C<3>,2|H<1>}	111.1335	1.672	6	111.1335	2.796	6	111.8969	1.903	18	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2H)	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	111.7941	1.345	9	111.7941	1.808	9	111.3475	3.566	21	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2H)	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	110.4087	0.957	3	110.4087	0.916	3	111.3475	3.566	21	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2H)	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	111.3850	1.828	3	111.3850	3.342	3	111.3475	3.566	21	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]2H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]2H)	C(C[6]C[6]N[6])3(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]2H){1|C<3>,2|H<1>}	111.1283	2.953	6	111.1283	8.723	6	111.3475	3.566	21	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	110.4960	1.329	4	110.3325	1.163	6	110.3325	1.163	6	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	110.0055	0.438	2	110.3325	1.163	6	110.3325	1.163	6	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NCH)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NCH)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	113.4495	1.471	2	113.4495	2.165	2	111.0297	4.703	6	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NCH)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NCH)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	108.2300	0.000	1	108.2300	0.000	1	111.0297	4.703	6	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NCH)(H)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NCH)(H)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	110.8710	0.000	1	110.8710	0.000	1	111.0297	4.703	6	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-3:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NHS)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NHS)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	110.0890	0.069	2	110.0890	0.005	2	111.0297	4.703	6	111.6403	4.799	62	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:4:4:	3:4:4:	C[6]-3:C[6]-3:C[6a]-3:H-1:	C[6]-3:C-4:S[6]-4:	C[6]-3:C-4:S[6]-4:	C(C[6]C[6]S[6])2(C[6a]C[6a]2)(H)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO)	C(C[6]C[6]S[6])2(C[6a]C[6a]2)(H)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO){1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO){1|C<4>,2|C<3>}	116.1450	0.000	1	116.1450	0.000	1	115.7460	0.318	2	115.7460	0.318	2	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	3:4:4:	3:4:4:	C[6]-3:C[6]-3:C[6a]-3:H-1:	C[6]-3:C-4:S[6]-4:	C[6]-3:C-4:S[6]-4:	C(C[6]C[6]S[6])2(C[6a]C[6a]2)(H)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO)	C(C[6]C[6]S[6])2(C[6a]C[6a]2)(H)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO){2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO){2|C<3>}	115.3470	0.000	1	115.3470	0.000	1	115.7460	0.318	2	115.7460	0.318	2	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:F-1:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(F)	C[6](CC[6a]C[6]F)(N[6]C[6]Ni)(C[6]C[6]H)	C[6](CC[6a]C[6]F)(N[6]C[6]Ni)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(F)	C[6](CC[6a]C[6]F)(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]F)(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,2|H<1>}	107.7490	0.000	1	107.7490	0.000	1	107.7490	0.000	1	112.7655	8.438	24	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:H-1:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(H)	C[6](CC[6a]C[6]H)(N[6]C[6]Ir)(C[6]C[6]H)	C[6](CC[6a]C[6]H)(N[6]C[6]Ir)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(H)	C[6](CC[6a]C[6]H)(N[6]C[6]Ir)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]H)(N[6]C[6]Ir)(C[6]C[6]H){1|C<3>,2|H<1>}	117.2630	0.000	1	117.2630	0.000	1	117.2630	0.000	1	112.7655	8.438	24	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:H-1:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(N[5]C[5]2)(H)	C[6](CC[6]N[5]H)(N[6]C[6]Fe)(C[6]C[6]H)	C[6](CC[6]N[5]H)(N[6]C[6]Fe)(C[6]C[6]H)	C(C[6]C[6]N[6])2(N[5]C[5]2)(H)	C[6](CC[6]N[5]H)(N[6]C[6]Fe)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6]N[5]H)(N[6]C[6]Fe)(C[6]C[6]H){1|C<3>,2|H<1>}	106.5710	0.725	2	106.5710	0.526	2	108.5840	5.598	5	112.7655	8.438	24	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:H-1:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(N[5]C[5]2)(H)	C[6](CC[6]N[5]H)(N[6]C[6]Mn)(C[6]C[6]H)	C[6](CC[6]N[5]H)(N[6]C[6]Mn)(C[6]C[6]H)	C(C[6]C[6]N[6])2(N[5]C[5]2)(H)	C[6](CC[6]N[5]H)(N[6]C[6]Mn)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6]N[5]H)(N[6]C[6]Mn)(C[6]C[6]H){1|C<3>,2|H<1>}	111.9120	0.000	1	111.9120	0.000	1	108.5840	5.598	5	112.7655	8.438	24	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:H-1:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(N[5]C[5]2)(H)	C[6](CC[6]N[5]H)(N[6]C[6]Ni)(C[6]C[6]H)	C[6](CC[6]N[5]H)(N[6]C[6]Ni)(C[6]C[6]H)	C(C[6]C[6]N[6])2(N[5]C[5]2)(H)	C[6](CC[6]N[5]H)(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6]N[5]H)(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,2|H<1>}	108.9330	1.563	2	108.9330	2.442	2	108.5840	5.598	5	112.7655	8.438	24	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:H-1:	C-4:C[6]-3:C[6]-3:	C-4:C[6]-3:C[6]-3:	C(C[6a]C[6a]2)(C[6]C[6]2)2(H)	C[6](CC[6a]C[6]H)(C[6]C[6]O)2	C[6](CC[6a]C[6]H)(C[6]C[6]O)2	C(C[6a]C[6a]2)(C[6]C[6]2)2(H)	C[6](CC[6a]C[6]H)(C[6]C[6]O)2{1|C<4>,4|H<1>}	C[6](CC[6a]C[6]H)(C[6]C[6]O)2{1|C<4>,4|H<1>}	114.0258	0.861	17	114.0258	0.741	17	114.0258	0.741	17	112.7655	8.438	24	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:1:	4:4:3:	4:4:3:	C[6a]-3:C[6]-3:C[6]-3:H-1:	C-4:C[6]-4:C[6]-3:	C-4:C[6]-4:C[6]-3:	C(C[6a]C[6a]2)(C[6]C[6]2)2(H)	C[6](CC[6a]C[6]H)(C[6]C[6]OV)(C[6]C[6]H)	C[6](CC[6a]C[6]H)(C[6]C[6]OV)(C[6]C[6]H)	C(C[6a]C[6a]2)(C[6]C[6]2)2(H)	C[6](CC[6a]C[6]H)(C[6]C[6]OV)(C[6]C[6]H){1|C<3>,2|C<4>}	C[6](CC[6a]C[6]H)(C[6]C[6]OV)(C[6]C[6]H){1|C<3>,2|C<4>}	110.4870	0.000	1	110.4870	0.000	1	110.4870	0.000	1	110.4870	0.000	1	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	111.7195	6.351	4	109.9887	32.896	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	106.4960	0.834	3	109.9887	32.896	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	111.7660	9.267	2	109.9887	32.896	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|H<1>,1|O<2>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|H<1>,1|O<2>}	110.2427	4.532	6	110.1907	24.974	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|H<1>,1|O<2>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	106.1510	2.025	2	110.1907	24.974	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	117.9580	0.000	1	110.1907	24.974	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	111.9890	6.714	8	110.2687	35.718	12	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	106.8282	1.449	4	110.2687	35.718	12	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	112.2304	7.309	8	110.5195	41.563	12	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	107.0977	2.085	4	110.5195	41.563	12	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	109.8983	4.555	3	109.8983	20.743	3	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	111.0418	1.099	6	111.0418	1.208	6	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	110.4785	1.306	4	110.2080	1.199	6	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	109.6670	0.062	2	110.2080	1.199	6	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	110.7586	0.888	8	109.6729	2.977	18	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	107.9385	1.474	4	109.6729	2.977	18	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	109.1870	2.173	4	109.6729	2.977	18	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	109.7710	1.410	2	109.6729	2.977	18	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	110.6082	1.356	4	110.5378	3.530	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	110.6040	0.044	2	110.5378	3.530	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	108.5915	1.737	2	110.5378	3.530	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	114.0160	0.000	1	110.5378	3.530	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	108.3575	2.912	6	109.2166	8.256	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	110.9347	2.276	3	109.2166	8.256	9	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	110.4383	0.923	3	110.4383	0.852	3	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	109.3557	2.546	3	109.3557	6.480	3	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2O)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2O)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	109.7453	1.195	3	109.7453	1.428	3	110.0861	15.362	102	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NCuN)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]NO)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]NO)	C(C[6]C[6]N[6])2(NCuN)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]NO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]NO){1|C<3>,2|H<1>}	106.9320	0.000	1	106.9320	0.000	1	106.9320	0.000	1	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OCd2)(OC)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OCd2)(OC)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	112.3780	0.000	1	112.3780	0.000	1	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OCo2)(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OCo2)(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	112.0370	0.566	3	112.0370	0.320	3	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(ODyFe)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(ODyFe)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	106.9500	0.000	1	106.9500	0.000	1	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	110.6110	0.000	1	109.1770	1.890	3	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|H<1>,2|C<3>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|H<1>,2|C<3>}	108.4600	0.834	2	109.1770	1.890	3	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OFeGd)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OFeGd)(OFe)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	107.6815	0.460	2	107.6815	0.212	2	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(ONi2)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(ONi2)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	113.9676	0.729	5	113.9676	0.532	5	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(ONi2)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(ONi2)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	104.3960	0.000	1	104.3960	0.000	1	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(ONiH)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(ONiH)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	108.6277	0.484	3	108.6277	0.234	3	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OZn2)(OC)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OZn2)(OC)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]OO){1|H<1>,2|C<3>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]OO){1|H<1>,2|C<3>}	106.7990	0.000	1	106.7990	0.000	1	110.2624	9.055	20	110.0892	14.214	123	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H){1|H<1>,2|C<3>}	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H){1|H<1>,2|C<3>}	117.2600	0.000	1	117.2600	0.000	1	117.2600	0.000	1	108.3222	15.620	14	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:C[6]-3:C[6]-3:	C-4:C[6]-3:C[6]-3:	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	C[6](CC[6a]C[6]O)(C[6]C[6]H)2	C[6](CC[6a]C[6]O)(C[6]C[6]H)2	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	C[6](CC[6a]C[6]O)(C[6]C[6]H)2{1|H<1>,1|N<3>}	C[6](CC[6a]C[6]O)(C[6]C[6]H)2{1|C<3>}	109.1030	0.000	1	109.1030	0.000	1	109.1030	0.000	1	108.3222	15.620	14	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Pt)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Pt)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Pt)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Pt)(C[6]C[6]H){1|C<3>,2|H<1>}	107.9540	0.000	1	107.9540	0.000	1	107.5123	10.426	12	108.3222	15.620	14	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,2|H<1>}	107.8180	2.044	2	109.2510	3.743	6	107.5123	10.426	12	108.3222	15.620	14	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,2|H<1>}	109.9675	1.671	4	109.2510	3.743	6	107.5123	10.426	12	108.3222	15.620	14	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Pd)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Pd)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	109.3345	0.293	2	109.3345	0.086	2	107.5123	10.426	12	108.3222	15.620	14	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OMo)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OMo)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H){1|C<3>,2|H<1>}	102.6730	0.574	3	102.6730	0.330	3	107.5123	10.426	12	108.3222	15.620	14	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C[6]-3:	C[6]-3:N[6]-3:C-4:	C[6]-3:N[6]-3:C-4:	C(C[6]C[6]N[6])4	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[6]3)	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[6]3)	C(C[6]C[6]N[6])4	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[6]3){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]O)(CC[6]3){1|C<3>,2|H<1>}	109.5455	0.315	2	109.5455	0.099	2	109.5455	0.099	2	109.5455	0.099	2	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:N-3:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(NReC)	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H)	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(NReC)	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	106.5320	0.000	1	106.5320	0.000	1	106.5320	0.000	1	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:O-3:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OCu2)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OCu2)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H){1|C<3>,2|H<1>}	112.6693	1.101	3	112.6693	1.211	3	110.9094	8.810	13	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:O-3:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OFe2)	C[6](CC[6a]C[6]O)(N[6]C[6]Fe)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Fe)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OFe2)	C[6](CC[6a]C[6]O)(N[6]C[6]Fe)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Fe)(C[6]C[6]H){1|C<3>,2|H<1>}	111.2772	0.544	6	111.2772	0.296	6	110.9094	8.810	13	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:O-3:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OMoH)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OMoH)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H){1|C<3>,2|H<1>}	101.4740	0.000	1	101.4740	0.000	1	110.9094	8.810	13	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:O-3:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OZn2)	C[6](CC[6a]C[6]O)(N[6]C[6]Zn)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Zn)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OZn2)	C[6](CC[6a]C[6]O)(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Zn)(C[6]C[6]H){1|C<3>,2|H<1>}	111.5590	0.842	3	111.5590	0.709	3	110.9094	8.810	13	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:O-3:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OMoH)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OMoH)	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]O)(N[6]C[6]Mo)(C[6]C[6]H){1|C<3>,2|H<1>}	106.3887	0.556	3	106.3887	0.309	3	106.3887	0.309	3	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:C[6]-3:C[6]-3:	C-4:C[6]-3:C[6]-3:	C-4:C[6]-3:C[6]-3:	C(C[6a]C[6a]2)2(C[6]C[6]2)2	C[6](CC[6a]2C[6])(C[6]C[6]H)2	C[6](CC[6a]2C[6])(C[6]C[6]H)2	C(C[6a]C[6a]2)2(C[6]C[6]2)2	C[6](CC[6a]2C[6])(C[6]C[6]H)2{1|N<3>,2|H<1>}	C[6](CC[6a]2C[6])(C[6]C[6]H)2{1|N<3>,2|H<1>}	107.2446	4.105	5	107.2446	16.852	5	107.2446	16.852	5	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:3:	4:3:3:	4:3:3:	N[5a]-3:C[6]-3:C[6]-3:N[5]-3:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])2(N[5]C[5]N[5])	C[6](CN[5a]C[6]N[5])(N[6]C[6]Cr)(C[6]C[6]H)	C[6](CN[5a]C[6]N[5])(N[6]C[6]Cr)(C[6]C[6]H)	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])2(N[5]C[5]N[5])	C[6](CN[5a]C[6]N[5])(N[6]C[6]Cr)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CN[5a]C[6]N[5])(N[6]C[6]Cr)(C[6]C[6]H){1|C<3>,2|H<1>}	106.2090	0.000	1	106.2090	0.000	1	106.2090	0.000	1	109.1283	12.296	23	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	110.1953	1.391	22	109.3660	2.556	36	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	108.0628	0.873	14	109.3660	2.556	36	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C){1|C<3>,1|C<4>}	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C){1|C<3>,1|H<1>}	109.1258	1.858	4	109.1605	2.075	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C){1|C<3>,1|H<1>}	C[6](N[6]C[6]Co)(C[6]N[6]H)(CC[6]2C){1|C<3>,1|H<1>}	109.2300	0.078	2	109.1605	2.075	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	109.9005	0.132	2	109.4655	1.961	26	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	109.6936	1.426	16	109.4655	1.961	26	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	108.9006	1.451	8	109.4655	1.961	26	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	109.5538	1.161	13	108.7086	1.680	52	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|N<3>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	109.0865	1.102	4	108.7086	1.680	52	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|C<4>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	109.1352	0.815	12	108.7086	1.680	52	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	107.9426	1.225	23	108.7086	1.680	52	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	110.2695	0.593	4	110.1295	0.697	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	109.8495	1.481	2	110.1295	0.697	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	110.0040	1.481	4	109.3278	3.144	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	107.9755	1.911	2	109.3278	3.144	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	110.1223	1.181	13	109.2159	2.824	20	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	107.5324	1.033	7	109.2159	2.824	20	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	110.5113	1.410	4	109.7670	2.555	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C)	C(C[6]C[6]N[6])3(CH3)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2C){1|C<3>,2|H<1>}	108.2785	0.411	2	109.7670	2.555	6	109.1820	2.183	158	109.1820	2.183	158	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:C-4:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H)	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	110.5960	0.000	1	110.5960	0.000	1	110.5960	0.000	1	107.9106	4.809	11	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C[6a]-3:N-4:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(NReCH)	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H)	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(NReCH)	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]N)(N[6]C[6]Re)(C[6]C[6]H){1|C<3>,2|H<1>}	103.1870	0.000	1	103.1870	0.000	1	103.1870	0.000	1	107.9106	4.809	11	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Ag)(C[6]C[6]H)	C[6](CC[6a]C[6]C)(N[6]C[6]Ag)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]C)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,2|H<1>}	108.3540	0.536	2	108.3540	0.287	2	108.1371	2.263	9	107.9106	4.809	11	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Cu)(C[6]C[6]H)	C[6](CC[6a]C[6]C)(N[6]C[6]Cu)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Cu)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	C[6](CC[6a]C[6]C)(N[6]C[6]Cu)(C[6]C[6]H){1|C<3>,2|H<1>}	108.0088	1.872	6	108.0088	3.503	6	108.1371	2.263	9	107.9106	4.809	11	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:3:4:	4:3:3:	4:3:3:	C[6a]-3:C[6]-3:C[6]-3:C-4:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H)	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(CH3)	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6a]C[6]C)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	108.4730	0.000	1	108.4730	0.000	1	108.1371	2.263	9	107.9106	4.809	11	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:2:4:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-2:C-4:	C(C[6]C[6]2)2(CH3)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C[6](C[6]C[6]O)(C[6]C[6])(CC[6]CH)	C(C[6]C[6]2)2(CH3)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]O)(C[6]C[6])(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	114.3100	0.000	1	114.3100	0.000	1	114.3100	0.000	1	114.3100	0.000	1	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:F-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CC3)(F)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CF)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CF)	C(C[6]C[6]N[6])2(CC3)(F)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CF){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CF){1|C<3>,2|H<1>}	107.9040	0.803	6	107.9040	0.645	6	107.9040	0.645	6	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(CC3)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C(C[6]C[6]2)2(CC3)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<3>,1|H<1>,1|O<1>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<3>,1|H<1>,1|O<1>}	109.6090	0.082	2	109.6090	0.007	2	110.6755	3.391	8	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(CCHH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C(C[6]C[6]2)2(CCHH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<4>,2|C<3>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<4>,2|C<3>}	110.1215	0.943	4	110.1215	0.890	4	110.6755	3.391	8	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(CCHH)(H)	C[6](C[6]C[6]O)2(CC[6]CH)	C[6](C[6]C[6]O)2(CC[6]CH)	C(C[6]C[6]2)2(CCHH)(H)	C[6](C[6]C[6]O)2(CC[6]CH){1|C<4>,4|H<1>}	C[6](C[6]C[6]O)2(CC[6]CH){1|C<4>,4|H<1>}	114.8630	0.000	1	114.8630	0.000	1	110.6755	3.391	8	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)2(CH3)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH)	C(C[6]C[6]2)2(CH3)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]CH){1|C<3>,1|C<4>,1|H<1>}	110.8370	0.000	1	110.8370	0.000	1	110.6755	3.391	8	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CCHH)(H)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CC[6]CH)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CC[6]CH)	C(C[6]C[6]N[6])2(CCHH)(H)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CC[6]CH){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CC[6]CH){1|H<1>,2|C<3>}	115.6740	0.000	1	115.6740	0.000	1	111.1615	6.233	6	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CC[6a]2H)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]CH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]CH)	C(C[6]C[6]N[6])2(CC[6a]2H)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]CH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]CH){1|C<3>,2|H<1>}	109.7010	0.000	1	109.7010	0.000	1	111.1615	6.233	6	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CH3)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CH)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CH)	C(C[6]C[6]N[6])2(CH3)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CH){1|C<3>,2|H<1>}	109.2875	0.045	2	109.2875	0.002	2	111.1615	6.233	6	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CHHP)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CH)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CH)	C(C[6]C[6]N[6])2(CHHP)(H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CH){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CH){1|H<1>,2|C<3>}	111.5095	1.183	2	111.5095	1.399	2	111.1615	6.233	6	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:H-1:	C[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])(C[6]C[6]2)(NPtCH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CC[6]HN)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])(C[6]C[6]2)(NPtCH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]O)(CC[6]HN){1|O<1>,2|C<3>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NCoCC)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NCoCC)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	106.6590	0.000	1	106.6590	0.000	1	107.3406	0.968	18	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NFeCC)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NFeCC)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	107.5199	1.138	12	107.5199	1.296	12	107.3406	0.968	18	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NFeCH)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NFeCH)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]HN){1|C<3>,1|C<4>,1|H<1>}	107.4890	0.000	1	107.4890	0.000	1	107.3406	0.968	18	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NMnCC)(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NMnCC)(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	106.7105	0.671	2	106.7105	0.450	2	107.3406	0.968	18	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NNiCC)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NNiCC)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	107.0710	0.000	1	107.0710	0.000	1	107.3406	0.968	18	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NZnCC)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HN)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HN)	C(C[6]C[6]N[6])2(NZnCC)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]HN){1|C<3>,2|H<1>}	107.2510	0.000	1	107.2510	0.000	1	107.3406	0.968	18	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:S-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(SO3)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HS)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HS)	C(C[6]C[6]N[6])2(SO3)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HS){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]HS){1|C<3>,2|H<1>}	114.9780	0.000	1	114.9780	0.000	1	116.3743	3.796	3	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:S-4:H-1:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(SO3)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HS)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HS)	C(C[6]C[6]N[6])2(SO3)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HS){1|C<3>,2|H<1>}	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC[6]HS){1|C<3>,2|H<1>}	117.0725	2.160	2	117.0725	4.667	2	116.3743	3.796	3	109.3740	8.782	42	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:1:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:N[6]-4:H-1:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(N[6]C[6]2Mn)(H)	C[6](CC[6]N[6]H)(N[6]C[6]Mn)(C[6]C[6]H)	C[6](CC[6]N[6]H)(N[6]C[6]Mn)(C[6]C[6]H)	C(C[6]C[6]N[6])2(N[6]C[6]2Mn)(H)	C[6](CC[6]N[6]H)(N[6]C[6]Mn)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6]N[6]H)(N[6]C[6]Mn)(C[6]C[6]H){1|C<3>,2|H<1>}	107.0420	0.000	1	107.0420	0.000	1	107.0420	0.000	1	107.0420	0.000	1	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:C-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CCHH)(CN)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CC)	C(C[6]C[6]N[6])2(CCHH)(CN)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CC){1|H<1>,2|C<3>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CC){1|H<1>,2|C<3>}	118.9980	0.211	2	118.9980	0.044	2	118.9980	0.044	2	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CCHH)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	C(C[6]C[6]N[6])2(CCHH)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	117.9860	0.000	1	117.9860	0.000	1	117.3949	6.215	7	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CH3)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO)	C(C[6]C[6]N[6])2(CH3)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	119.5600	0.000	1	119.5600	0.000	1	117.3949	6.215	7	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CO)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CO)	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	118.7843	0.963	3	118.7843	0.928	3	117.3949	6.215	7	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	113.9325	0.793	2	113.9325	0.628	2	117.3949	6.215	7	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OCd3)(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OCd3)(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	110.7660	0.000	1	110.7660	0.000	1	111.7129	1.711	24	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OCo3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OCo3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	111.0398	0.780	6	111.0398	0.608	6	111.7129	1.711	24	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(OMn3)(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(OMn3)(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	110.4398	0.867	4	110.4398	0.751	4	111.7129	1.711	24	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:2:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(ONi3)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	C(C[6]C[6]N[6])2(ONi3)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	112.4882	1.160	13	112.4882	1.345	13	111.7129	1.711	24	113.3597	9.979	33	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:3:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:O-3:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CCHH)(OCo2)	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(CC[6]CO)	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(CC[6]CO)	C(C[6]C[6]N[6])2(CCHH)(OCo2)	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]Co)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	105.2200	0.000	1	105.2200	0.000	1	107.8870	5.362	3	107.8870	5.362	3	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:3:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:O-3:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CCHH)(OCu2)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	C(C[6]C[6]N[6])2(CCHH)(OCu2)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|C<3>,2|H<1>}	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|C<3>,2|H<1>}	109.2205	0.233	2	109.2205	0.054	2	107.8870	5.362	3	107.8870	5.362	3	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CCHH)2	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(CC[6]CC)	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(CC[6]CC)	C(C[6]C[6]N[6])2(CCHH)2	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(CC[6]CC){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]Zn)(C[6]C[6]H)(CC[6]CC){1|H<1>,2|C<3>}	107.4360	0.000	1	107.4360	0.000	1	110.6610	4.676	4	109.1842	14.412	5	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CH3)2	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]CC)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]CC)	C(C[6]C[6]N[6])2(CH3)2	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]CC){1|C<3>,2|H<1>}	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]CC){1|C<3>,2|H<1>}	111.5850	0.154	2	111.5850	0.024	2	110.6610	4.676	4	109.1842	14.412	5	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:C-4:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(CH3)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CC)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CC)	C(C[6]C[6]N[6])2(CH3)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CC){1|C<3>,1|C<4>,1|H<1>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC[6]CC){1|C<3>,2|H<1>}	112.0380	0.000	1	112.0380	0.000	1	110.6610	4.676	4	109.1842	14.412	5	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:4:	3:3:4:	3:3:4:	C[6]-3:C[6]-3:N-4:C-4:	N[6]-3:C[6]-3:C-4:	N[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])2(NFeCC)(CCHH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]CN)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]CN)	C(C[6]C[6]N[6])2(NFeCC)(CCHH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]CN){1|C<3>,2|H<1>}	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]CN){1|C<3>,2|H<1>}	103.2770	0.000	1	103.2770	0.000	1	103.2770	0.000	1	109.1842	14.412	5	110.4623	10.510	560	110.4623	10.510	560
490	762	762	0:SP3_SP2_SP2	C	C[6]	C[6]	3:3:4:4:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:N[5]-4:C-4:	C-4:N[6]-3:C[6]-3:	C-4:N[6]-3:C[6]-3:	C(C[6]C[6]N[6])2(N[5]C[5]2Rh)(CH3)	C[6](CC[6]N[5]C)(N[6]C[6]Rh)(C[6]C[6]H)	C[6](CC[6]N[5]C)(N[6]C[6]Rh)(C[6]C[6]H)	C(C[6]C[6]N[6])2(N[5]C[5]2Rh)(CH3)	C[6](CC[6]N[5]C)(N[6]C[6]Rh)(C[6]C[6]H){1|C<3>,2|H<1>}	C[6](CC[6]N[5]C)(N[6]C[6]Rh)(C[6]C[6]H){1|C<3>,2|H<1>}	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	110.4623	10.510	560	110.4623	10.510	560
490	762	778	0:SP3_SP2_SPD5	C	C[6]	C[3x3,4,3x5,14x6]	5:3:2:1:	4:3:3:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[6]-3:O-2:H-1:	C-4:N[6]-3:C[6]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(OH)(H)	C[6](CC[3x3,4,3x5,14x6]HO)(N[6]C[6]Pd)(C[6]C[6]H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]Pd)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(CC[6]HO)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(OH)(H)	C[6](CC[3x3,4,3x5,14x6]HO)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]Pd)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(CC[6]HO){1|B<6>,1|C<4>,5|H<1>}	109.8210	0.454	2	109.8210	0.206	2	109.8210	0.206	2	109.8210	0.206	2	111.4140	7.716	3	111.4140	7.716	3
490	762	778	0:SP3_SP2_SPD5	C	C[6]	C[3x3,4,3x5,14x6]	5:3:4:1:	4:3:3:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[6]-3:N-4:H-1:	C-4:N[6]-3:C[6]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(NPdCH)(H)	C[6](CC[3x3,4,3x5,14x6]HN)(N[6]C[6]Pd)(C[6]C[6]H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[6]HN)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(NPdCH)(H)	C[6](CC[3x3,4,3x5,14x6]HN)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[6]HN){1|B<6>,1|C<4>,5|H<1>}	114.6000	0.000	1	114.6000	0.000	1	114.6000	0.000	1	114.6000	0.000	1	111.4140	7.716	3	111.4140	7.716	3
490	762	786	0:SP3_SP2_SP3	C	C[6]	B[5]	4:3:1:1:	3:2:4:	3:3:3:4:	B[5]-4:C[6]-3:H-1:H-1:	N[6]-3:C[6]-2:C-4:	C[5,6a]-3:C[5,6]-3:N[6]-3:C-4:	C(B[5]C[5,6a]C[5,6]N[6])(C[6]C[6]N[6])(H)2	C[6](N[6]B[5]C[6])(C[6]C[6])(CB[5]HH)	B[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(N[6]C[6]2)(CC[6]HH)	C(B[5]C[5,6a]C[5,6]N[6])(C[6]C[6]N[6])(H)2	C[6](N[6]B[5]C[6])(C[6]C[6])(CB[5]HH){1|C<2>,1|C<4>,2|C<3>}	B[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(N[6]C[6]2)(CC[6]HH){1|C<4>,2|H<1>,6|C<3>}	115.5490	0.000	1	115.5490	0.000	1	115.5490	0.000	1	115.5490	0.000	1	115.8300	0.158	2	115.8300	0.158	2
490	762	786	0:SP3_SP2_SP3	C	C[6]	B[5]	4:3:1:1:	3:3:4:	3:3:3:4:	B[5]-4:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6a]-3:C[5,6a]-3:N[6]-3:C-4:	C(B[5]C[5,6a]2N[6])(C[6]C[6]N[6])(H)2	C[6](N[6]B[5]C[6])(C[6]C[6]H)(CB[5]HH)	B[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(CC[6]HH)	C(B[5]C[5,6a]2N[6])(C[6]C[6]N[6])(H)2	C[6](N[6]B[5]C[6])(C[6]C[6]H)(CB[5]HH){1|C<4>,2|H<1>,3|C<3>}	B[5](C[5,6a]C[5,6a]C[6a])2(N[6]C[6]2)(CC[6]HH){1|C<4>,2|C<2>,2|H<1>,4|C<3>}	116.1110	0.000	1	116.1110	0.000	1	116.1110	0.000	1	116.1110	0.000	1	115.8300	0.158	2	115.8300	0.158	2
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	2:2:4:	4:	C[6]-3:Cl-1:Cl-1:Cl-1:	N[6]-2:O[6]-2:C-4:	C-4:	C(C[6]N[6]O[6])(Cl)3	C[6](N[6]C[6])(O[6]C[6])(CCl3)	Cl(CC[6]Cl2)	C(C[6]N[6]O[6])(Cl)3	C[6](N[6]C[6])(O[6]C[6])(CCl3){1|C<3>,2|C<4>,2|H<1>}	Cl(CC[6]Cl2)	110.0355	1.627	6	110.1119	2.139	9	110.1119	2.139	9	110.1119	2.139	9	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	2:2:4:	4:	C[6]-3:Cl-1:Cl-1:Cl-1:	N[6]-2:O[6]-2:C-4:	C-4:	C(C[6]N[6]O[6])(Cl)3	C[6](N[6]C[6])(O[6]C[6])(CCl3)	Cl(CC[6]Cl2)	C(C[6]N[6]O[6])(Cl)3	C[6](N[6]C[6])(O[6]C[6])(CCl3){1|C<4>,2|C<3>,2|H<1>}	Cl(CC[6]Cl2)	110.2647	1.374	3	110.1119	2.139	9	110.1119	2.139	9	110.1119	2.139	9	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	2:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	N[6]-2:N[6]-3:C-4:	C-4:	C(C[6]N[6]2)(Cl)(H)2	C[6](N[6]C[6,6a])(N[6]C[6]O)(CClHH)	Cl(CC[6]HH)	C(C[6]N[6]2)(Cl)(H)2	C[6](N[6]C[6,6a])(N[6]C[6]O)(CClHH){3|C<3>}	Cl(CC[6]HH)	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:2:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:O[6]-2:C-4:	C-4:	C(C[6]C[6]O[6])(Cl)(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]O[6])(Cl)(H)2	C[6](C[6]C[6]C)(O[6]C[6])(CClHH){1|H<1>,1|N<3>,2|C<3>}	Cl(CC[6]HH)	109.9470	0.000	1	109.9470	0.000	1	109.9470	0.000	1	109.9470	0.000	1	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[3,5,6]H)(C[6]C[6]O)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[3,5,6]H)(C[6]C[6]O)(CClHH){1|H<1>,3|C<4>}	Cl(CC[6]HH)	115.1650	0.000	1	115.1650	0.000	1	112.1409	6.345	7	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CClHH){1|C<3>,2|H<1>}	Cl(CC[6]HH)	110.1750	0.000	1	109.5580	0.519	3	112.1409	6.345	7	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CClHH){1|Re<6>,1|C<3>,1|H<1>}	Cl(CC[6]HH)	109.2495	0.684	2	109.5580	0.519	3	112.1409	6.345	7	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)2(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)2(CClHH){1|C<3>,1|H<1>,1|N<3>}	Cl(CC[6]HH)	113.5005	0.394	2	113.7157	0.216	3	112.1409	6.345	7	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)2(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6]H)2(CClHH){1|N<3>,2|H<1>}	Cl(CC[6]HH)	114.1460	0.000	1	113.7157	0.216	3	112.1409	6.345	7	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(Cl)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]N[6])(Cl)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CClHH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	Cl(CC[6]HH)	109.9130	0.000	1	109.9130	0.000	1	108.7717	1.895	4	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(Cl)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]N[6])(Cl)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CClHH){1|C<3>,1|C<4>,1|H<1>}	Cl(CC[6]HH)	107.6020	0.457	2	108.3913	1.973	3	108.7717	1.895	4	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(Cl)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]N[6])(Cl)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CClHH){1|C<3>,2|H<1>}	Cl(CC[6]HH)	109.9700	0.000	1	108.3913	1.973	3	108.7717	1.895	4	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(Cl)(H)2	C[6](N[6]C[5a,6]H)(C[6]C[6]C)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]N[6])(Cl)(H)2	C[6](N[6]C[5a,6]H)(C[6]C[6]C)(CClHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	Cl(CC[6]HH)	109.7160	0.000	1	109.7160	0.000	1	109.9550	0.674	3	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(Cl)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]N[6])(Cl)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CClHH){1|C<3>,2|H<1>}	Cl(CC[6]HH)	110.8690	0.000	1	110.8690	0.000	1	109.9550	0.674	3	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(Cl)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]N[6])(Cl)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CClHH){1|C<3>,2|H<1>}	Cl(CC[6]HH)	109.2800	0.000	1	109.2800	0.000	1	109.9550	0.674	3	110.7099	5.859	14	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	3:4:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:	C-4:	C(C[6]C[5,6]C[6])(Cl)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]2H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[5,6]C[6])(Cl)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]2H)(CClHH){1|C<3>,2|H<1>,2|O<2>,6|C<4>}	Cl(CC[6]HH)	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	108.9590	0.000	1	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	4:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CClHH){1|N<3>,2|C<4>,2|H<1>}	Cl(CC[6]HH)	111.6940	0.276	2	111.6940	0.076	2	111.7378	0.041	4	111.7378	0.041	4	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	4:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]H)(CClHH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	Cl(CC[6]HH)	111.9230	0.000	1	111.9230	0.000	1	111.7378	0.041	4	111.7378	0.041	4	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:1:1:1:	4:3:4:	4:	C[6]-3:Cl-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]N[6]CH)(C[6]C[6]H)(CClHH)	Cl(CC[6]HH)	C(C[6]C[6]2)(Cl)(H)2	C[6](C[6]N[6]CH)(C[6]C[6]H)(CClHH){1|C<4>,1|S<4>,2|H<1>}	Cl(CC[6]HH)	111.6400	0.000	1	111.6400	0.000	1	111.7378	0.041	4	111.7378	0.041	4	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:3:3:1:	3:2:4:	4:	C[6]-3:N-3:N-3:Cl-1:	N[6]-3:N[6]-2:C-4:	C-4:	C(C[6]N[6]2)(NOO)2(Cl)	C[6](N[6]C[6]H)(N[6]C[6])(CClNN)	Cl(CC[6]NN)	C(C[6]N[6]2)(NOO)2(Cl)	C[6](N[6]C[6]H)(N[6]C[6])(CClNN){1|N<3>,4|H<1>}	Cl(CC[6]NN)	114.6320	0.000	1	114.6320	0.000	1	114.8345	0.082	2	114.8345	0.082	2	110.7821	4.616	32	110.7821	4.616	32
490	762	790	0:SP3_SP-NON_SP2	C	C[6]	Cl	3:3:3:1:	3:2:4:	4:	C[6]-3:N-3:N-3:Cl-1:	N[6]-3:N[6]-2:C-4:	C-4:	C(C[6]N[6]2)(NOO)2(Cl)	C[6](N[6]C[6]N)(N[6]C[6])(CClNN)	Cl(CC[6]NN)	C(C[6]N[6]2)(NOO)2(Cl)	C[6](N[6]C[6]N)(N[6]C[6])(CClNN){1|N<3>,4|H<1>}	Cl(CC[6]NN)	115.0370	0.000	1	115.0370	0.000	1	114.8345	0.082	2	114.8345	0.082	2	110.7821	4.616	32	110.7821	4.616	32
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[5a]HH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH)	C(N[5a]C[5a]N[5a])(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[5a]HH){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<4>}	113.4400	0.000	1	113.4400	0.000	1	113.4400	0.000	1	112.5256	0.798	8	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH)	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CN[5a]HH){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<3>}	111.9260	0.000	1	111.9260	0.000	1	111.9260	0.000	1	112.5256	0.798	8	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6]HH)	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CN[5a]HH){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6]HH){1|C<3>,1|H<1>}	112.3820	0.000	1	112.3820	0.000	1	112.4732	0.875	6	112.5256	0.798	8	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6]HH)	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6]HH){1|H<1>,3|C<3>}	112.2180	0.000	1	112.2180	0.000	1	112.4732	0.875	6	112.5256	0.798	8	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH)	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<3>}	110.8510	0.000	1	110.8510	0.000	1	112.4732	0.875	6	112.5256	0.798	8	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6]HH)	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CN[5a]HH){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6]HH){1|C<4>,1|H<1>}	113.3800	0.000	2	113.3800	0.000	2	112.4732	0.875	6	112.5256	0.798	8	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:2:4:	N[5a]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH)	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CN[5a]HH){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<3>}	112.6280	0.000	1	112.6280	0.000	1	112.4732	0.875	6	112.5256	0.798	8	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:N[5a]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C(C[6]C[6]N[6])(N[5a]C[5a]2)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6]HH)	C(C[6]C[6]N[6])(N[5a]C[5a]2)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6]HH){2|H<1>}	113.6510	0.000	1	113.6510	0.000	1	113.6510	0.000	1	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(C[6]C[5a,6]N[6])(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CN[5a]HH)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6]HH)	C(N[5a]C[5a,6]C[5a])(C[6]C[5a,6]N[6])(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6,6a]H)(CN[5a]HH){1|H<1>,4|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6]HH){2|C<3>}	113.5720	0.000	1	113.5720	0.000	1	113.5720	0.000	1	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH)	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5a]HH){1|Zn<6>,1|C<3>,1|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH){1|H<1>,2|C<3>}	111.9080	0.000	1	111.9080	0.000	1	112.4093	0.231	3	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH)	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[5a]HH){1|C<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH){1|H<1>,2|C<3>,2|C<4>}	112.6600	0.293	2	112.6600	0.086	2	112.4093	0.231	3	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]H)2(CC[6]HH)	C(N[5a]C[5a]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5a]HH){1|Zn<4>,1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)2(CC[6]HH){2|H<1>}	112.4520	0.000	1	112.4520	0.000	1	113.1542	2.621	4	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5a]HH)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6]HH)	C(N[5a]C[5a]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[5a]HH){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6]HH){1|H<1>,1|N<2>,1|N<3>}	112.1930	0.000	1	112.1930	0.000	1	113.1542	2.621	4	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[5a]HH)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6]HH)	C(N[5a]C[5a]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[5a]HH){1|N<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6]HH){1|H<1>,1|N<2>,1|N<3>}	113.9860	2.250	2	113.9860	5.063	2	113.1542	2.621	4	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:1:1:	3:3:4:	3:3:4:	N[5a]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH)	C(N[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[5a]HH){1|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>}	111.7130	0.000	1	111.7130	0.000	1	111.7130	0.000	1	112.8781	1.303	10	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:3:3:	4:3:3:	3:4:2:	N[5a]-3:C[6]-3:C[6]-3:N[5]-3:	C-4:N[6]-3:C[6]-3:	C[5a]-3:C-4:N[5a]-2:	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])2(N[5]C[5]N[5])	C[6](CN[5a]C[6]N[5])(N[6]C[6]Cr)(C[6]C[6]H)	N[5a](C[5a]C[5a]H)(CC[6]2N[5])(N[5a]C[5a])	C(N[5a]C[5a]N[5a])(C[6]C[6]N[6])2(N[5]C[5]N[5])	C[6](CN[5a]C[6]N[5])(N[6]C[6]Cr)(C[6]C[6]H){1|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(CC[6]2N[5])(N[5a]C[5a]){2|H<1>}	111.7870	0.584	2	111.7870	0.341	2	111.7870	0.341	2	111.7870	0.341	2	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:3:4:	3:3:4:	4:3:2:	N[5a]-3:N[5a]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CN[5a]2C)	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CN[5a]2C){1|O<1>,2|C<3>}	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>}	108.4270	1.997	2	108.4270	3.987	2	108.8758	1.259	6	108.8758	1.259	6	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:3:4:	3:3:4:	4:3:2:	N[5a]-3:N[5a]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C[6](C[6]C[6]H)(C[6]C[6]O)(CN[5a]2C)	N[5a](CN[5a]C[6]C)(C[5a]C[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C[6](C[6]C[6]H)(C[6]C[6]O)(CN[5a]2C){1|C<3>,1|H<1>,1|O<1>}	N[5a](CN[5a]C[6]C)(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>}	109.0720	1.302	2	109.0720	1.696	2	108.8758	1.259	6	108.8758	1.259	6	111.7621	3.642	26	111.7621	3.642	26
490	762	813	0:SP3_SP2_SP2	C	C[6]	N[5a]	3:3:3:4:	3:3:4:	4:3:2:	N[5a]-3:N[5a]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C[6](C[6]C[6]H)(C[6]C[6]O)(CN[5a]2C)	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C[6](C[6]C[6]H)(C[6]C[6]O)(CN[5a]2C){1|C<3>,1|H<1>,1|O<1>}	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	109.1285	0.047	2	109.1285	0.002	2	108.8758	1.259	6	108.8758	1.259	6	111.7621	3.642	26	111.7621	3.642	26
490	762	818	0:SP3_SP2_SP2	C	C[6,6]	C[5]	3:3:4:1:	4:3:4:	4:4:3:	C[6,6]-3:C[5]-3:C-4:H-1:	C[4,6,6]-4:C[6,6]-3:C-4:	C[5]-4:C-4:C[5]-3:	C(C[6,6]C[4,6,6]C[6,6])(C[5]C[5]2)(CN[5]2H)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CC[5]CH)	C[5](C[5]C[5]ZnH)(CC[6,6]CH)(C[5]C[5]H)	C(C[6,6]C[4,6,6]C[6,6])(C[5]C[5]2)(CN[5]2H)(H)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CC[5]CH){3|C<4>,4|H<1>}	C[5](C[5]C[5]ZnH)(CC[6,6]CH)(C[5]C[5]H){2|H<1>}	115.6150	0.000	1	115.6150	0.000	1	115.6150	0.000	1	115.6150	0.000	1	115.6150	0.000	1	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	N[5]-3:N[5]-3:C-4:	C(C[5]N[5]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]C)2(CC[5]HH)	C[5](N[5]C[5]C)(N[5]C[5]H)(CC[6]HH)	C(C[5]N[5]2)(C[6]C[6]2)(H)2	C[6](C[6]C[6]C)2(CC[5]HH){1|C<3>,2|C<4>}	C[5](N[5]C[5]C)(N[5]C[5]H)(CC[6]HH){2|H<1>}	114.2730	1.248	3	114.2730	1.557	3	114.2730	1.557	3	115.8206	5.664	5	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[5]HH)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]HH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[5]HH){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]HH){1|H<1>,3|C<3>}	117.2530	0.000	1	117.2530	0.000	1	118.1420	1.581	2	115.8206	5.664	5	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:1:1:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[5]HH)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Zn)(CC[6]HH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[5]HH){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Zn)(CC[6]HH){1|H<1>,3|C<3>}	119.0310	0.000	1	119.0310	0.000	1	118.1420	1.581	2	115.8206	5.664	5	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:C[6]-3:H-1:	C-4:C[6]-3:C[6]-3:	C-4:C[5]-3:C[5]-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(C[6]C[6]2)(H)	C[6](CC[6a]C[5]H)(C[6]C[6]O)2	C[5](CC[6a]C[6]H)(C[5]C[5]N)(C[5]N[5]O)	C(C[6a]C[6a]2)(C[5]C[5]2)(C[6]C[6]2)(H)	C[6](CC[6a]C[5]H)(C[6]C[6]O)2{1|C<4>,4|H<1>}	C[5](CC[6a]C[6]H)(C[5]C[5]N)(C[5]N[5]O){1|C<4>,1|O<1>}	111.5390	0.000	1	111.5390	0.000	1	111.5390	0.000	1	111.5390	0.000	1	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:3:2:	3:3:4:	4:3:3:	C[6]-3:C[5]-3:C[5]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:N[5]-3:N[5]-3:	C(C[6]C[6]N[6])(C[5]N[5]2)2(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5]2O)	C[5](CC[5]C[6]O)(N[5]C[5]Cu)(N[5]C[5]C)	C(C[6]C[6]N[6])(C[5]N[5]2)2(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5]2O){1|C<3>,2|H<1>}	C[5](CC[5]C[6]O)(N[5]C[5]Cu)(N[5]C[5]C){2|C<3>}	109.1690	0.000	1	109.2155	0.004	2	109.2155	0.004	2	109.2155	0.004	2	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:3:2:	3:3:4:	4:3:3:	C[6]-3:C[5]-3:C[5]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:N[5]-3:N[5]-3:	C(C[6]C[6]N[6])(C[5]N[5]2)2(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5]2O)	C[5](CC[5]C[6]O)(N[5]C[5]Cu)(N[5]C[5]C)	C(C[6]C[6]N[6])(C[5]N[5]2)2(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5]2O){1|C<3>,2|H<1>}	C[5](CC[5]C[6]O)(N[5]C[5]Cu)(N[5]C[5]C){2|H<1>}	109.2620	0.000	1	109.2155	0.004	2	109.2155	0.004	2	109.2155	0.004	2	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:3:3:	3:3:4:	3:4:3:	C[5]-3:C[5]-3:C[5]-3:C[6]-3:	N[6]-3:C[6]-3:C-4:	C[5,6]-3:C-4:N[5]-3:	C(C[5]C[5,6]N[5])3(C[6]C[6]N[6])	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]3)	C[5](C[5,6]N[5,6]C[6])(CC[5]2C[6])(N[5]C[5]Fe)	C(C[5]C[5,6]N[5])3(C[6]C[6]N[6])	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]3){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(CC[5]2C[6])(N[5]C[5]Fe){1|H<1>,3|C<3>}	109.5987	7.220	3	109.5987	52.132	3	109.5987	52.132	3	109.5987	52.132	3	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	C[5]-3:C[6]-3:C[6a]-3:O-3:	C-4:N[6]-3:C[6]-3:	C-4:N[5]-3:C[5]-3:	C(C[5]C[5]N[5])(C[6]C[6]N[6])(C[6a]C[6a]2)(OCu2)	C[6](CC[6a]C[5]O)(N[6]C[6]Cu)(C[6]C[6]H)	C[5](CC[6a]C[6]O)(N[5]N[5]Cu)(C[5]N[5]H)	C(C[5]C[5]N[5])(C[6]C[6]N[6])(C[6a]C[6a]2)(OCu2)	C[6](CC[6a]C[5]O)(N[6]C[6]Cu)(C[6]C[6]H){1|C<3>,2|H<1>}	C[5](CC[6a]C[6]O)(N[5]N[5]Cu)(C[5]N[5]H){1|C<4>}	109.7920	0.000	1	109.7920	0.000	1	109.7920	0.000	1	109.7920	0.000	1	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:4:1:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[5]CH)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[5]CH){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH){1|H<1>,3|C<3>}	114.1160	4.207	2	114.1160	17.701	2	114.4600	6.657	6	113.4844	12.210	7	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:4:1:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[5]CH)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Co)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[5]CH){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Co)(CC[6]CH){1|H<1>,3|C<3>}	115.2800	0.000	1	115.2800	0.000	1	114.4600	6.657	6	113.4844	12.210	7	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:4:1:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]CH)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[5]CH){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Fe)(CC[6]CH){1|H<1>,3|C<3>}	111.5110	0.000	1	111.5110	0.000	1	114.4600	6.657	6	113.4844	12.210	7	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:4:1:	3:3:4:	3:3:4:	C[5]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6]-3:N[5]-3:C-4:	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[5]CH)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Zn)(CC[6]CH)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[5]CH){1|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Zn)(CC[6]CH){1|H<1>,3|C<3>}	115.8685	1.418	2	115.8685	2.010	2	114.4600	6.657	6	113.4844	12.210	7	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:3:4:1:	3:3:4:	3:3:4:	C[6]-3:C[5]-3:N-4:H-1:	N[6]-3:C[6]-3:C-4:	N[5]-3:N[5]-3:C-4:	C(C[6]C[6]N[6])(C[5]N[5]2)(NMoCH)(H)	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[5]HN)	C[5](N[5]C[5]Mo)(N[5]C[5]C)(CC[6]HN)	C(C[6]C[6]N[6])(C[5]N[5]2)(NMoCH)(H)	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[5]HN){1|C<3>,2|H<1>}	C[5](N[5]C[5]Mo)(N[5]C[5]C)(CC[6]HN){2|H<1>}	107.6310	0.000	1	107.6310	0.000	1	107.6310	0.000	1	113.4844	12.210	7	112.4727	18.062	20	112.6223	17.629	21
490	762	818	0:SP3_SP2_SP2	C	C[6]	C[5]	3:4:3:1:	3:3:4:	3:3:4:	C[6]-3:N-4:C[5]-3:H-1:	N[6]-3:C[6]-3:C-4:	N[5]-3:N[5]-3:C-4:	C(C[6]C[6]N[6])(NC[6a]MoH)(C[5]N[5]2)(H)	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[5]HN)	C[5](N[5]C[5]Mo)(N[5]C[5]C)(CC[6]HN)	C(C[6]C[6]N[6])(NC[6a]MoH)(C[5]N[5]2)(H)	C[6](N[6]C[6]Mo)(C[6]C[6]H)(CC[5]HN){1|C<3>,2|H<1>}	C[5](N[5]C[5]Mo)(N[5]C[5]C)(CC[6]HN){2|H<1>}	107.4010	0.000	1	107.4010	0.000	1	107.4010	0.000	1	107.4010	0.000	1	112.4727	18.062	20	112.6223	17.629	21
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-2:C[6]-2:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6])2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6])2(CF3){1|C<3>}	F(CC[6]FF)	112.2513	0.838	6	112.2513	0.703	6	112.2513	0.703	6	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-2:N[6]-2:C-4:	C-4:	C(C[6]N[6]2)(F)3	C[6](N[6]C[6,6a])(N[6]N[6])(CF3)	F(CC[6]FF)	C(C[6]N[6]2)(F)3	C[6](N[6]C[6,6a])(N[6]N[6])(CF3){3|C<3>}	F(CC[6]FF)	111.7683	0.976	15	111.7683	0.953	15	111.8234	2.580	39	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-2:N[6]-2:C-4:	C-4:	C(C[6]N[6]2)(F)3	C[6](N[6]C[6])(N[6]S[6])(CF3)	F(CC[6]FF)	C(C[6]N[6]2)(F)3	C[6](N[6]C[6])(N[6]S[6])(CF3){1|C<3>,1|N<2>}	F(CC[6]FF)	111.4370	1.326	22	111.4370	1.759	22	111.8234	2.580	39	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-2:N[6]-2:C-4:	C-4:	C(C[6]N[6]2)(F)3	C[6](N[6]C[6])2(CF3)	F(CC[6]FF)	C(C[6]N[6]2)(F)3	C[6](N[6]C[6])2(CF3){1|F<1>,1|N<2>,2|C<4>}	F(CC[6]FF)	116.4870	0.972	2	116.4870	0.944	2	111.8234	2.580	39	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	O[6]-2:N[6]-2:C-4:	C-4:	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6,6])(N[6]N[6])(CF3)	F(CC[6]FF)	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6,6])(N[6]N[6])(CF3){1|Cl<1>,1|O<2>,4|C<4>}	F(CC[6]FF)	111.0923	1.988	3	111.5394	3.701	21	111.5836	3.564	24	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	O[6]-2:N[6]-2:C-4:	C-4:	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6,6])(N[6]N[6])(CF3)	F(CC[6]FF)	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6,6])(N[6]N[6])(CF3){2|Cl<1>,1|O<2>,4|C<4>}	F(CC[6]FF)	112.2153	1.872	6	111.5394	3.701	21	111.5836	3.564	24	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	O[6]-2:N[6]-2:C-4:	C-4:	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6,6])(N[6]N[6])(CF3)	F(CC[6]FF)	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6,6])(N[6]N[6])(CF3){2|O<2>,4|C<4>}	F(CC[6]FF)	111.3132	2.014	12	111.5394	3.701	21	111.5836	3.564	24	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:2:4:	4:	C[6]-3:F-1:F-1:F-1:	O[6]-2:N[6]-2:C-4:	C-4:	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6])(N[6]N[6])(CF3)	F(CC[6]FF)	C(C[6]N[6]O[6])(F)3	C[6](O[6]Si[6])(N[6]N[6])(CF3){1|Cl<1>,4|C<4>}	F(CC[6]FF)	111.8933	1.952	3	111.8933	3.811	3	111.5836	3.564	24	111.7772	2.733	69	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	2:3:4:	4:	C[6]-3:Br-1:F-1:F-1:	N[6]-2:N[6]-3:C-4:	C-4:	C(C[6]N[6]2)(Br)(F)2	C[6](N[6]C[6,6a])(N[6]C[6]C)(CBrFF)	F(CC[6]BrF)	C(C[6]N[6]2)(Br)(F)2	C[6](N[6]C[6,6a])(N[6]C[6]C)(CBrFF){3|C<3>}	F(CC[6]BrF)	112.0705	2.204	2	112.0705	4.858	2	112.0705	4.858	2	112.0705	4.858	2	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[5,6]-3:O[6]-2:C-4:	C-4:	C(C[6]C[5,6]O[6])(F)3	C[6](C[5,6]C[5,6]C[5])(O[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[5,6]O[6])(F)3	C[6](C[5,6]C[5,6]C[5])(O[6]C[6])(CF3){2|O<2>,3|C<4>,3|H<1>}	F(CC[6]FF)	112.3627	1.101	3	112.3627	1.212	3	112.3627	1.212	3	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-2:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]C[6])(CF3){1|B<4>,1|C<3>,1|C<4>}	F(CC[6]FF)	114.9947	0.793	3	113.6011	2.270	8	113.6011	2.270	8	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-2:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]C[6])(CF3){1|C<3>,2|H<1>}	F(CC[6]FF)	112.7650	1.152	5	113.6011	2.270	8	113.6011	2.270	8	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-2:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]C)(N[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]C)(N[6]C[6])(CF3){1|C<3>,1|H<1>,2|N<3>}	F(CC[6]FF)	112.1867	1.348	3	112.1867	1.817	3	111.9659	2.252	9	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-2:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6])(CF3){1|C<3>,1|C<4>,1|N<3>}	F(CC[6]FF)	111.4873	2.571	3	111.4873	6.612	3	111.9659	2.252	9	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-2:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6a]N[6])(N[6]C[6,6a])(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6a]N[6])(N[6]C[6,6a])(CF3){1|O<1>,4|C<3>}	F(CC[6]FF)	112.2237	0.253	3	112.2237	0.064	3	111.9659	2.252	9	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:O[6]-2:C-4:	C-4:	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[5,6]H)(O[6]Nb[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[5,6]H)(O[6]Nb[6])(CF3){1|N<3>,1|S<2>,4|O<2>}	F(CC[6]FF)	112.1550	1.182	3	112.1550	1.398	3	112.4116	2.833	39	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:O[6]-2:C-4:	C-4:	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6,6]H)(O[6]Nb[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6,6]H)(O[6]Nb[6])(CF3){1|C<3>,1|N<3>,4|O<2>}	F(CC[6]FF)	112.6653	1.674	3	112.6653	2.804	3	112.4116	2.833	39	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:O[6]-2:C-4:	C-4:	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6]C)(O[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6]C)(O[6]C[6])(CF3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	F(CC[6]FF)	113.9743	1.722	3	113.9743	2.967	3	112.4116	2.833	39	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:O[6]-2:C-4:	C-4:	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6]H)(O[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6]H)(O[6]C[6])(CF3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	F(CC[6]FF)	112.1910	1.773	27	112.2557	2.926	30	112.4116	2.833	39	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:O[6]-2:C-4:	C-4:	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6]H)(O[6]C[6])(CF3)	F(CC[6]FF)	C(C[6]C[6]O[6])(F)3	C[6](C[6]C[6]H)(O[6]C[6])(CF3){2|C<4>,3|H<1>}	F(CC[6]FF)	112.8373	0.995	3	112.2557	2.926	30	112.4116	2.833	39	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:2:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-3:N[6]-2:C-4:	C-4:	C(C[6]N[6]2)(F)3	C[6](N[6]C[6a]C[6])(N[6]C[6,6a])(CF3)	F(CC[6]FF)	C(C[6]N[6]2)(F)3	C[6](N[6]C[6a]C[6])(N[6]C[6,6a])(CF3){5|C<3>}	F(CC[6]FF)	111.8387	1.538	3	111.8387	2.367	3	111.8387	2.367	3	112.4703	2.665	62	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[5a,6]-3:C[5a,6]-3:C-4:	C-4:	C(C[6]C[5a,6]2)(F)3	C[6](C[5a,6]N[5a,6]C[5a])2(CF3)	F(CC[6]FF)	C(C[6]C[5a,6]2)(F)3	C[6](C[5a,6]N[5a,6]C[5a])2(CF3){1|B<4>,2|H<1>,4|C<3>}	F(CC[6]FF)	113.4408	2.421	15	113.4408	5.861	15	113.4408	5.861	15	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[5a,6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[5a,6]C[6])(F)3	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[5a,6]C[6])(F)3	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(CF3){1|H<1>,3|C<3>}	F(CC[6]FF)	112.5630	0.928	3	112.5630	0.861	3	112.5630	0.861	3	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6,6a]C[6])(F)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6,6a]C[6])(F)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CF3){1|Ni<6>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	F(CC[6]FF)	112.1210	0.858	3	112.1210	0.736	3	112.1210	0.736	3	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[5a,6]O)(C[6]C[6]O)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[5a,6]O)(C[6]C[6]O)(CF3){1|C<3>,1|N<3>,1|O<1>}	F(CC[6]FF)	112.5330	0.767	3	112.5330	0.589	3	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]F)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]F)(CF3){1|C<2>,1|C<3>,1|O<1>}	F(CC[6]FF)	112.2250	0.779	3	112.2250	0.607	3	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CF3){1|C<3>,1|C<4>,2|O<2>}	F(CC[6]FF)	111.5283	2.040	3	112.4089	1.557	9	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]H)(CF3){1|C<3>,2|C<4>}	F(CC[6]FF)	112.8492	0.359	6	112.4089	1.557	9	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]O)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)(C[6]C[6]O)(CF3){1|C<3>,2|C<4>}	F(CC[6]FF)	112.4893	0.715	6	112.4893	0.512	6	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)2(CF3){1|C<3>,1|C<4>,1|O<1>}	F(CC[6]FF)	112.0565	1.989	6	112.2640	7.063	9	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]C)2(CF3){1|C<3>,2|C<4>}	F(CC[6]FF)	112.6790	4.239	3	112.2640	7.063	9	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|Au<4>,1|C<3>,1|H<1>}	F(CC[6]FF)	112.4210	0.469	6	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|C<3>,1|C<4>,1|H<1>}	F(CC[6]FF)	111.8200	0.196	3	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|C<3>,1|H<1>}	F(CC[6]FF)	112.9417	0.300	3	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|C<3>,2|H<1>}	F(CC[6]FF)	112.5213	0.446	15	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|Ir<6>,1|C<3>,1|H<1>}	F(CC[6]FF)	113.5614	2.495	27	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|Ir<9>,1|C<4>,1|H<1>}	F(CC[6]FF)	112.3840	1.173	3	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|Pd<4>,1|C<3>,1|H<1>}	F(CC[6]FF)	112.8068	1.121	6	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|Pd<5>,1|C<3>,1|H<1>}	F(CC[6]FF)	112.3370	0.553	6	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|Pt<4>,1|C<3>,1|H<1>}	F(CC[6]FF)	113.8739	2.194	36	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]H)(CF3){1|Ru<9>,1|C<3>,1|H<1>}	F(CC[6]FF)	112.3287	0.506	6	113.1913	3.588	111	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]S)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]S)(CF3){1|Cd<6>,1|C<3>,1|H<1>}	F(CC[6]FF)	112.7883	1.020	12	112.8922	0.992	18	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]S)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)(C[6]N[6]S)(CF3){1|Zn<6>,1|C<3>,1|H<1>}	F(CC[6]FF)	113.1000	1.002	6	112.8922	0.992	18	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|B<4>,1|C<2>,1|C<4>}	F(CC[6]FF)	113.4027	0.342	3	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|C<3>,1|C<4>,1|N<3>}	F(CC[6]FF)	112.3138	0.669	6	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|C<3>,1|H<1>,1|N<3>}	F(CC[6]FF)	112.3008	1.344	48	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|C<4>,1|H<1>,1|N<3>}	F(CC[6]FF)	112.7520	1.397	3	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|H<1>,2|C<3>}	F(CC[6]FF)	113.6387	0.429	3	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|Ir<6>,1|C<3>,1|N<3>}	F(CC[6]FF)	111.9480	0.540	3	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|N<3>,2|C<4>}	F(CC[6]FF)	111.8315	1.059	8	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){1|N<3>,2|H<1>}	F(CC[6]FF)	113.6683	1.202	6	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]H)2(CF3){3|C<4>}	F(CC[6]FF)	112.7068	0.939	6	112.4703	1.568	86	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6a]C[6])(C[6]C[5a,6]O)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6a]C[6])(C[6]C[5a,6]O)(CF3){1|N<3>,1|O<1>,3|C<3>}	F(CC[6]FF)	112.4130	1.779	3	112.4130	3.165	3	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CF3){1|B<4>,1|C<3>,1|H<1>}	F(CC[6]FF)	113.0603	0.149	3	113.0977	0.045	6	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CF3){1|C<3>,1|C<4>,1|H<1>}	F(CC[6]FF)	113.1350	0.293	3	113.0977	0.045	6	112.8183	2.602	254	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6,6]C)(N[6]C[6,6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6,6]C)(N[6]C[6,6]H)(CF3){2|H<1>,3|C<4>}	F(CC[6]FF)	112.6747	1.304	3	112.6747	1.701	3	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	F(CC[6]FF)	112.3870	1.203	3	112.9458	0.865	30	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3){1|Mo<7>,1|C<3>,1|C<4>,2|H<1>}	F(CC[6]FF)	112.4800	0.530	3	112.9458	0.865	30	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3){1|Mo<7>,1|C<4>,2|H<1>}	F(CC[6]FF)	112.3960	1.123	3	112.9458	0.865	30	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3){1|Mo<7>,1|C<4>,3|H<1>}	F(CC[6]FF)	113.2417	0.367	9	112.9458	0.865	30	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]C)(CF3){1|Mo<7>,2|C<4>,2|H<1>}	F(CC[6]FF)	113.1175	1.145	12	112.9458	0.865	30	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]H)(CF3){1|C<3>,1|H<1>,1|N<3>}	F(CC[6]FF)	111.9304	0.340	9	111.9304	0.115	9	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]S)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](C[6]C[6]H)(N[6]C[6]S)(CF3){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	F(CC[6]FF)	113.1343	1.419	3	113.1343	2.014	3	112.7372	0.934	45	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[5a,6]H)(C[6]C[6]C)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[5a,6]H)(C[6]C[6]C)(CF3){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	F(CC[6]FF)	111.8823	1.930	3	111.8823	3.726	3	112.0125	0.764	66	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CF3){1|H<1>,2|C<3>}	F(CC[6]FF)	112.0382	0.751	46	112.0382	0.565	46	112.0125	0.764	66	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CF3){1|C<3>,1|C<4>,1|H<1>}	F(CC[6]FF)	112.6843	1.516	3	111.9395	0.894	14	112.0125	0.764	66	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CF3){1|H<1>,2|C<3>}	F(CC[6]FF)	111.7364	0.701	11	111.9395	0.894	14	112.0125	0.764	66	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]N[6])(F)3	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CF3){1|C<3>,1|C<4>,1|N<2>}	F(CC[6]FF)	112.0897	1.578	3	112.0897	2.489	3	112.0125	0.764	66	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:F-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)2(H)	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(CFFH)	F(CC[6]FH)	C(C[6]C[6]N[6])(F)2(H)	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(CFFH){1|H<1>,1|N<2>,4|C<3>}	F(CC[6]FH)	110.7030	0.170	2	110.7030	0.029	2	110.7030	0.029	2	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:3:4:	4:	C[6]-3:F-1:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])(F)(H)2	C[6](C[6]C[6a]C[6])(N[6]C[6]H)(CFHH)	F(CC[6]HH)	C(C[6]C[6]N[6])(F)(H)2	C[6](C[6]C[6a]C[6])(N[6]C[6]H)(CFHH){1|N<2>,2|C<3>,2|N<3>}	F(CC[6]HH)	109.7335	1.789	4	109.7335	3.200	4	109.7335	3.200	4	112.6476	2.379	392	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:4:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-4:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH)(CF3){2|H<1>,4|C<3>}	F(CC[6]FF)	113.6837	2.769	3	113.6837	7.666	3	114.1963	4.221	6	114.1963	4.221	6	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	3:4:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-3:C[6]-4:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CF3){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	F(CC[6]FF)	114.7090	1.448	3	114.7090	2.097	3	114.1963	4.221	6	114.1963	4.221	6	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	4:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6,6]C[6a]C)(C[6]C[6]F)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6,6]C[6a]C)(C[6]C[6]F)(CF3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	F(CC[6]FF)	111.9260	0.703	3	111.9260	0.494	3	112.8132	1.555	6	112.8132	1.555	6	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	4:3:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]Li2)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]Li2)(C[6]C[6]H)(CF3){1|C<3>,2|H<1>}	F(CC[6]FF)	113.7003	1.016	3	113.7003	1.033	3	112.8132	1.555	6	112.8132	1.555	6	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:1:1:1:	4:4:4:	4:	C[6]-3:F-1:F-1:F-1:	C[6]-4:C[6]-4:C-4:	C-4:	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]HH)2(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(F)3	C[6](C[6]C[6]HH)2(CF3){1|B<4>,2|C<4>}	F(CC[6]FF)	113.3755	1.349	6	113.3755	1.819	6	113.3755	1.819	6	113.3755	1.819	6	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:2:1:1:	4:3:4:	4:	C[6]-3:F-2:F-1:F-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(FLi)(F)2	C[6](C[6]C[6]Li2)(C[6]C[6]H)(CF3)	F(CC[6]FF)	C(C[6]C[6]2)(FLi)(F)2	C[6](C[6]C[6]Li2)(C[6]C[6]H)(CF3){1|C<3>,2|C<4>}	F(CC[6]FF)	113.1125	0.595	8	113.1125	0.354	8	113.1125	0.354	8	113.1125	0.354	8	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:3:1:1:	4:3:4:	4:	C[6]-3:C-3:F-1:F-1:	C[6]-4:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(CC[6]O)(F)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCFF)	F(CC[6]CF)	C(C[6]C[6]2)(CC[6]O)(F)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCFF){1|O<1>,1|O<2>,2|C<4>}	F(CC[6]CF)	111.9505	2.651	2	111.9505	7.028	2	111.9505	7.028	2	111.9505	7.028	2	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:3:3:1:	3:3:4:	4:	C[6]-3:C[6]-3:C[6]-3:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6,6]Cu)(C[6]C[6]H)(CC[6]2F)	F(CC[6]3)	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6,6]Cu)(C[6]C[6]H)(CC[6]2F){1|C<3>,1|H<1>,1|N<3>}	F(CC[6]3)	106.7077	0.345	6	106.7077	0.119	6	106.9174	0.107	17	106.9174	0.107	17	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:3:3:1:	3:3:4:	4:	C[6]-3:C[6]-3:C[6]-3:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F)	F(CC[6]3)	C(C[6]C[6]N[6])3(F)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2F){1|C<3>,2|H<1>}	F(CC[6]3)	107.0317	0.266	11	107.0317	0.071	11	106.9174	0.107	17	106.9174	0.107	17	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:3:3:1:	4:3:3:	4:	C[6]-3:C[6]-3:C[6a]-3:F-1:	C-4:N[6]-3:C[6]-3:	C-4:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(F)	C[6](CC[6a]C[6]F)(N[6]C[6]Ni)(C[6]C[6]H)	F(CC[6a]C[6]2)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(F)	C[6](CC[6a]C[6]F)(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,2|H<1>}	F(CC[6a]C[6]2)	106.9395	0.076	2	106.9395	0.006	2	106.9395	0.006	2	106.9395	0.006	2	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:3:4:1:	3:3:4:	4:	C[6]-3:C[6]-3:C-4:F-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])2(CC3)(F)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CF)	F(CC[6]2C)	C(C[6]C[6]N[6])2(CC3)(F)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CF){1|C<3>,2|H<1>}	F(CC[6]2C)	106.1694	1.707	10	106.1694	2.914	10	106.1694	2.914	10	106.1694	2.914	10	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:4:1:1:	3:3:4:	4:	C[6]-3:C-4:F-1:F-1:	C[5a,6]-3:C[5a,6]-3:C-4:	C-4:	C(C[6]C[5a,6]2)(CCFF)(F)2	C[6](C[5a,6]N[5a,6]C[5a])2(CCFF)	F(CC[6]CF)	C(C[6]C[5a,6]2)(CCFF)(F)2	C[6](C[5a,6]N[5a,6]C[5a])2(CCFF){1|B<4>,2|H<1>,4|C<3>}	F(CC[6]CF)	111.6990	0.300	4	111.6990	0.090	4	111.7163	0.111	6	111.7163	0.111	6	112.2489	4.071	588	112.2489	4.071	588
490	762	830	0:SP3_SP-NON_SP2	C	C[6]	F	3:4:1:1:	3:3:4:	4:	C[6]-3:C-4:F-1:F-1:	C[5a,6]-3:C[5a,6]-3:C-4:	C-4:	C(C[6]C[5a,6]2)(CF3)(F)2	C[6](C[5a,6]N[5a,6]C[5a])2(CCFF)	F(CC[6]CF)	C(C[6]C[5a,6]2)(CF3)(F)2	C[6](C[5a,6]N[5a,6]C[5a])2(CCFF){1|B<4>,2|H<1>,4|C<3>}	F(CC[6]CF)	111.7510	0.530	2	111.7510	0.281	2	111.7163	0.111	6	111.7163	0.111	6	112.2489	4.071	588	112.2489	4.071	588
490	762	854	0:SP3_SP2_SP3	C	C[6]	N[6]	4:3:1:1:	3:3:4:	4:4:4:1:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(N[6]C[6]2H)(C[6]C[6]2)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[6]HH)(H)	C(N[6]C[6]2H)(C[6]C[6]2)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(CN[6]HH){1|N<2>,2|C<3>}	N[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	113.0007	0.834	4	113.0007	0.695	4	113.0007	0.695	4	113.0007	0.695	4	111.2254	4.622	8	111.2254	4.622	8
490	762	854	0:SP3_SP2_SP3	C	C[6]	N[6]	4:3:4:1:	3:3:4:	4:4:4:1:	N[6]-4:C[6]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(N[6]C[6]2H)(C[6]C[6]2)(CCHH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[6]CH)	N[6](C[6]C[6]HH)2(CC[6]CH)(H)	C(N[6]C[6]2H)(C[6]C[6]2)(CCHH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN[6]CH){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[6]CH)(H){1|C<4>,4|H<1>}	109.4500	1.298	4	109.4500	1.684	4	109.4500	1.684	4	109.4500	1.684	4	111.2254	4.622	8	111.2254	4.622	8
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6,6a]C[6])(N[6]C[6]2)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6]H)2(CC[6]HH)	C(C[6]C[6,6a]C[6])(N[6]C[6]2)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[6]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[6](C[6]C[6]H)2(CC[6]HH){1|C<3>,2|H<1>}	109.4377	0.495	3	109.4555	0.165	4	109.4555	0.165	4	111.6617	1.775	31	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6,6a]C[6])(N[6]C[6]2)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6]H)2(CC[6]HH)	C(C[6]C[6,6a]C[6])(N[6]C[6]2)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[6]HH){1|N<3>,2|C<3>,2|H<1>}	N[6](C[6]C[6]H)2(CC[6]HH){1|C<3>,2|H<1>}	109.5090	0.000	1	109.4555	0.165	4	109.4555	0.165	4	111.6617	1.775	31	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[6]HH)	N[6](C[6]C[6,6a]O)2(CC[6]HH)	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[6]HH){1|N<3>,2|H<1>}	N[6](C[6]C[6,6a]O)2(CC[6]HH){3|C<3>}	111.7930	1.139	21	111.7930	1.298	21	111.9093	1.177	25	111.6617	1.775	31	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]N[6]H)(C[6]N[6]N)(CN[6]HH)	N[6](C[6]C[6]H)(C[6]N[6]C)(CC[6]HH)	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]N[6]H)(C[6]N[6]N)(CN[6]HH){1|C<3>,1|C<4>}	N[6](C[6]C[6]H)(C[6]N[6]C)(CC[6]HH){1|C<3>,1|C<4>}	112.5200	0.412	4	112.5200	0.170	4	111.9093	1.177	25	111.6617	1.775	31	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6,6a]-3:C[6,6a]-3:C-4:	C(C[6]C[6]N[6])(N[6]C[6,6a]2)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CN[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])2(CC[6]HH)	C(C[6]C[6]N[6])(N[6]C[6,6a]2)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CN[6]HH){1|C<3>,2|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])2(CC[6]HH){2|H<1>,5|C<3>}	112.8860	0.000	1	112.8860	0.000	1	112.8860	0.000	1	111.6617	1.775	31	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6,6a]O)2(CC[6]HH)	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CN[6]HH){1|C<3>,2|H<1>}	N[6](C[6]C[6,6a]O)2(CC[6]HH){3|C<3>}	113.0740	0.000	1	113.0740	0.000	1	113.0740	0.000	1	111.6617	1.775	31	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6]HH)(C[6]N[6]Pd)(CC[6]HH)	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CN[6]HH){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]Pd)(CC[6]HH){4|C<4>}	111.3460	1.458	2	111.3460	2.126	2	111.3460	2.126	2	111.3460	2.126	2	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	3:4:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CN[6]HH)	N[6](C[6]C[6]H)2(CC[6]HH)	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CN[6]HH){1|C<3>,1|C<4>}	N[6](C[6]C[6]H)2(CC[6]HH){1|C<3>,2|H<1>}	111.1300	0.000	1	111.1300	0.000	1	111.1300	0.000	1	111.1300	0.000	1	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:1:1:	4:3:4:	3:3:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6]H)2(CC[6]HH)	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CN[6]HH){1|C<3>,2|C<4>}	N[6](C[6]C[6]H)2(CC[6]HH){1|C<3>,2|H<1>}	114.6160	0.000	1	114.6160	0.000	1	114.6160	0.000	1	114.6160	0.000	1	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP2	C	C[6]	N[6]	3:3:4:1:	3:3:4:	4:3:4:	N[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	C[5,6]-4:C[6]-3:C-4:	C(N[6]C[5,6]C[6])(C[6]C[6]N[6])(CH3)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CN[6]CH)	N[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]Ni)(CC[6]CH)	C(N[6]C[5,6]C[6])(C[6]C[6]N[6])(CH3)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CN[6]CH){1|C<3>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]Ni)(CC[6]CH){2|H<1>,5|C<4>}	109.7620	0.000	1	109.7620	0.000	1	109.7620	0.000	1	109.7620	0.000	1	111.6587	1.948	36	111.6587	1.948	36
490	762	856	0:SP3_SP2_SP3	C	C[6]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[6]HH)	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CN[6]HH){1|H<1>,1|N<3>,1|O<2>}	N[6](C[6]C[6]HH)2(CC[6]HH){1|O<2>,4|H<1>}	112.0550	0.000	1	112.0550	0.000	1	113.0917	1.393	11	112.9441	4.392	14	112.9167	4.073	16	112.9167	4.073	16
490	762	856	0:SP3_SP2_SP3	C	C[6]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[6]HH)	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]H)2(CN[6]HH){1|N<3>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[6]HH){1|N<3>,4|H<1>}	113.1954	1.190	10	113.1954	1.416	10	113.0917	1.393	11	112.9441	4.392	14	112.9167	4.073	16	112.9167	4.073	16
490	762	856	0:SP3_SP2_SP3	C	C[6]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[6]HH)	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CN[6]HH){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)2(CC[6]HH){1|C<4>,4|H<1>}	109.7665	0.589	2	109.7665	0.347	2	109.7665	0.347	2	112.9441	4.392	14	112.9167	4.073	16	112.9167	4.073	16
490	762	856	0:SP3_SP2_SP3	C	C[6]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[6]HH)	N[6](C[6]N[6]HH)2(CC[6]HH)	C(C[6]C[6]N[6])(N[6]C[6]2)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN[6]HH){1|C<3>,2|H<1>}	N[6](C[6]N[6]HH)2(CC[6]HH){1|Cu<5>,3|C<4>}	117.6760	0.000	1	117.6760	0.000	1	117.6760	0.000	1	112.9441	4.392	14	112.9167	4.073	16	112.9167	4.073	16
490	762	856	0:SP3_SP2_SP3	C	C[6]	N[6]	3:3:1:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN[6]HH)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]HH)	C(C[6]C[6]2)(N[6]C[6]2)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN[6]HH){1|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]HH){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	114.1240	0.000	1	114.1240	0.000	1	114.1240	0.000	1	114.1240	0.000	1	112.9167	4.073	16	112.9167	4.073	16
490	762	856	0:SP3_SP2_SP3	C	C[6]	N[6]	3:3:4:1:	4:3:4:	4:4:4:	C[6]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[6]C[6]2)(N[6]C[6]2)(CC[6a]HO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN[6]CH)	N[6](C[6]C[6]HH)2(CC[6]CH)	C(C[6]C[6]2)(N[6]C[6]2)(CC[6a]HO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN[6]CH){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6]CH){1|O<2>,4|H<1>}	111.3250	0.000	1	111.3250	0.000	1	111.3250	0.000	1	111.3250	0.000	1	112.9167	4.073	16	112.9167	4.073	16
490	762	857	0:SP3_SP2_SP2	C	C[6]	Ge[4]	3:3:1:1:	3:3:4:	3:3:4:	C[6]-3:Ge[4]-3:H-1:H-1:	N[6]-3:C[6]-3:C-4:	N[4]-3:N[4]-3:C-4:	C(C[6]C[6]N[6])(Ge[4]N[4]2)(H)2	C[6](N[6]C[6a]Ge[6])(C[6]C[6]H)(CGe[4]HH)	Ge[4](N[4]C[4]C)2(CC[6]HH)	C(C[6]C[6]N[6])(Ge[4]N[4]2)(H)2	C[6](N[6]C[6a]Ge[6])(C[6]C[6]H)(CGe[4]HH){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>}	Ge[4](N[4]C[4]C)2(CC[6]HH){1|C<3>}	111.5630	0.000	1	111.5630	0.000	1	111.5630	0.000	1	111.5630	0.000	1	111.5630	0.000	1	111.5630	0.000	1
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	3:1:1:1:	3:3:4:	4:	C[6]-3:H-1:H-1:O-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(H)2(O)	C[6](C[6]C[6,6]Br)(C[6]C[3,6]O)(CHHO)	O(CC[6]HH)	C(C[6]C[6]2)(H)2(O)	C[6](C[6]C[6,6]Br)(C[6]C[3,6]O)(CHHO){2|C<4>,3|O<2>}	O(CC[6]HH)	107.6180	0.000	2	107.6180	0.000	2	107.6180	0.000	2	107.6180	0.000	2	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	3:2:2:1:	3:2:4:	4:	C[6]-3:C-2:C-2:O-1:	C[6]-3:C[6]-2:C-4:	C-4:	C(C[6]C[6]2)(CN[5])2(O)	C[6](C[6]C[6]F)(C[6]C[6])(CCCO)	O(CC[6]CC)	C(C[6]C[6]2)(CN[5])2(O)	C[6](C[6]C[6]F)(C[6]C[6])(CCCO){1|C<3>}	O(CC[6]CC)	110.5490	0.000	1	110.5490	0.000	1	110.5490	0.000	1	110.5490	0.000	1	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	3:3:3:1:	3:3:4:	4:	C[6]-3:C[6]-3:C-3:O-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])2(COO)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO)	O(CC[6]2C)	C(C[6]C[6]N[6])2(COO)(O)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO){1|C<3>,2|H<1>}	O(CC[6]2C)	109.7230	0.345	6	109.7230	0.119	6	109.7230	0.119	6	109.1482	5.582	12	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	3:3:3:1:	3:3:4:	4:	C[6]-3:C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]3)	104.2450	0.303	2	108.5733	11.369	6	108.5733	11.369	6	109.1482	5.582	12	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	3:3:3:1:	3:3:4:	4:	C[6]-3:C[6]-3:C[6]-3:O-1:	N[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)	C(C[6]C[6]N[6])3(O)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)	110.7375	0.428	4	108.5733	11.369	6	108.5733	11.369	6	109.1482	5.582	12	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	3:4:1:1:	3:3:4:	4:	C[6]-3:C-4:H-1:O-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(CC3)(H)(O)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)	C(C[6]C[6]2)(CC3)(H)(O)	C[6](C[6]C[6]H)2(CCHO){1|C<3>,1|H<1>}	O(CC[6]CH)	112.5550	0.000	2	112.5550	0.000	2	113.4987	2.672	3	113.4987	2.672	3	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	3:4:1:1:	3:3:4:	4:	C[6]-3:C-4:H-1:O-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2)(CH3)(H)(O)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)	C(C[6]C[6]2)(CH3)(H)(O)	C[6](C[6]C[6]H)2(CCHO){1|C<2>,2|H<1>}	O(CC[6]CH)	115.3860	0.000	1	115.3860	0.000	1	113.4987	2.672	3	113.4987	2.672	3	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	4:3:1:1:	3:4:3:	4:	C[6,6]-4:C[6]-3:H-1:O-1:	C[6,6a]-3:C-4:C[6]-3:	C-4:	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H)	O(CC[6,6]C[6]H)	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H){1|H<1>,1|N<2>,2|C<3>}	O(CC[6,6]C[6]H)	106.9420	0.000	1	106.9420	0.000	1	106.9420	0.000	1	106.9420	0.000	1	109.5724	6.944	20	109.5724	6.944	20
490	762	863	0:SP3_SP2_SP2	C	C[6]	O	4:3:4:1:	3:3:4:	4:	C[6]-4:C[6]-3:C-4:O-1:	C[6]-3:C[6]-3:C-4:	C-4:	C(C[6]C[6]2H)(C[6]C[6]2)(CC[6a]HO)(O)	C[6](C[6]C[6]H)2(CC[6]CO)	O(CC[6]2C)	C(C[6]C[6]2H)(C[6]C[6]2)(CC[6a]HO)(O)	C[6](C[6]C[6]H)2(CC[6]CO){1|C<2>,2|H<1>}	O(CC[6]2C)	108.4460	0.000	1	108.4460	0.000	1	108.4460	0.000	1	108.4460	0.000	1	109.5724	6.944	20	109.5724	6.944	20
490	762	874	0:SP3_SP2_SP3	C	C[6]	B[6,6]	4:3:1:1:	3:4:3:	4:4:3:4:	B[6,6]-4:C[6]-3:H-1:H-1:	N[6]-3:C-4:C[6]-3:	C[6,6]-4:C[6,6]-4:N[6]-3:C-4:	C(B[6,6]C[6,6]2N[6])(C[6]C[6]N[6])(H)2	C[6](N[6]B[6,6]C[6])(CB[6,6]HH)(C[6]C[6]H)	B[6,6](C[6,6]C[6]2H)2(N[6]C[6]2)(CC[6]HH)	C(B[6,6]C[6,6]2N[6])(C[6]C[6]N[6])(H)2	C[6](N[6]B[6,6]C[6])(CB[6,6]HH)(C[6]C[6]H){1|C<3>,2|H<1>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[6]C[6]2)(CC[6]HH){2|C<3>,3|C<4>,9|H<1>}	110.5840	0.639	2	110.5840	0.409	2	110.5840	0.409	2	110.5840	0.409	2	112.7027	13.671	3	112.7027	13.671	3
490	762	874	0:SP3_SP2_SP3	C	C[6]	B[6,6]	4:3:1:1:	3:4:3:	4:4:4:3:	B[6,6]-4:C[6]-3:H-1:H-1:	N[6]-3:C-4:C[6]-3:	C[6,6]-4:C[6,6]-4:C-4:O-3:	C(B[6,6]C[6,6]2O)(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Li)(CB[6,6]HH)(C[6]C[6]H)	B[6,6](C[6,6]C[6]2H)2(CC[6]HH)(OLiC)	C(B[6,6]C[6,6]2O)(C[6]C[6]N[6])(H)2	C[6](N[6]C[6]Li)(CB[6,6]HH)(C[6]C[6]H){1|C<3>,2|H<1>}	B[6,6](C[6,6]C[6]2H)2(CC[6]HH)(OLiC){2|C<4>,8|H<1>}	116.9400	0.000	1	116.9400	0.000	1	116.9400	0.000	1	116.9400	0.000	1	112.7027	13.671	3	112.7027	13.671	3
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:3:4:4:	3:3:4:	4:4:4:4:	C[6]-3:As-3:Si-4:Si-4:	N[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]N[6])(AsAlH)(SiC3)2	C[6](N[6]C[6]Al)(C[6]C[6]H)(CAsSi2)	Si(CC[6]AsSi)(CH3)3	C(C[6]C[6]N[6])(AsAlH)(SiC3)2	C[6](N[6]C[6]Al)(C[6]C[6]H)(CAsSi2){1|C<3>,1|C<4>,1|H<1>}	Si(CC[6]AsSi)(CH3)3	108.1575	2.392	2	108.1575	5.722	2	108.1575	5.722	2	108.1575	5.722	2	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:1:1:	3:3:4:	3:3:4:4:	C[6]-3:Si-4:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6a]-3:C[6a]-3:C-4:C-4:	C(C[6]C[6]N[6])(SiC[6a]2C)(H)2	C[6](N[6]C[6]Li)(C[6]C[6]H)(CSiHH)	Si(C[6a]C[6a]2)2(CC[6]HH)2	C(C[6]C[6]N[6])(SiC[6a]2C)(H)2	C[6](N[6]C[6]Li)(C[6]C[6]H)(CSiHH){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)2(CC[6]HH)2	114.2943	0.595	4	114.2943	0.354	4	114.2943	0.354	4	114.2943	0.354	4	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:Si-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2)(SiC3)(H)2	C[6](C[6]C[6]H)2(CSiHH)	Si(CC[6]HH)(CC3)(CH3)2	C(C[6]C[6]2)(SiC3)(H)2	C[6](C[6]C[6]H)2(CSiHH){1|N<3>,2|H<1>}	Si(CC[6]HH)(CC3)(CH3)2	111.3330	0.000	1	111.3330	0.000	1	114.2545	17.070	2	116.4030	12.211	4	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:Si-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2)(SiC3)(H)2	C[6](C[6]C[6]H)2(CSiHH)	Si(CC[6]HH)(CCCH)3	C(C[6]C[6]2)(SiC3)(H)2	C[6](C[6]C[6]H)2(CSiHH){1|N<3>,2|H<1>}	Si(CC[6]HH)(CCCH)3	117.1760	0.000	1	117.1760	0.000	1	114.2545	17.070	2	116.4030	12.211	4	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:Si-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]N[6])(SiC3)(H)2	C[6](C[6]C[6]H)(N[6]C[6]C)(CSiHH)	Si(CC[6]HH)(CCCH)3	C(C[6]C[6]N[6])(SiC3)(H)2	C[6](C[6]C[6]H)(N[6]C[6]C)(CSiHH){1|C<3>,2|H<1>}	Si(CC[6]HH)(CCCH)3	117.8100	0.000	1	117.8100	0.000	1	117.8100	0.000	1	116.4030	12.211	4	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:Si-4:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]N[6])(SiC3)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CSiHH)	Si(CC[6]HH)(CH3)3	C(C[6]C[6]N[6])(SiC3)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CSiHH){1|C<3>,1|C<5>,1|H<1>}	Si(CC[6]HH)(CH3)3	119.2930	0.000	1	119.2930	0.000	1	119.2930	0.000	1	116.4030	12.211	4	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:1:1:	4:3:4:	4:4:4:4:	C[6]-3:Si-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2)(SiC3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(CSiHH)	Si(CC[6]HH)(CH3)3	C(C[6]C[6]2)(SiC3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(CSiHH){1|C<3>,2|C<4>,2|H<1>}	Si(CC[6]HH)(CH3)3	114.9620	0.000	1	114.9620	0.000	1	114.9620	0.000	1	114.9620	0.000	1	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:3:1:	4:3:3:	4:3:4:4:	C[6a]-3:Si-4:C[6]-3:H-1:	C-4:C[6]-3:C[6]-3:	C-4:C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(SiC[6a]CC)(C[6]C[6]2)(H)	C[6](CC[6a]SiH)(C[6]C[6]H)2	Si(CC[6a]C[6]H)(C[6a]C[6a]2)(CH3)2	C(C[6a]C[6a]2)(SiC[6a]CC)(C[6]C[6]2)(H)	C[6](CC[6a]SiH)(C[6]C[6]H)2{1|C<3>,2|C<4>}	Si(CC[6a]C[6]H)(C[6a]C[6a]2)(CH3)2	111.4295	2.092	2	111.4295	4.378	2	111.4295	4.378	2	111.4295	4.378	2	113.4417	11.791	15	113.4417	11.791	15
490	762	880	0:SP3_SP2_SP3	C	C[6]	Si	3:4:4:1:	3:3:4:	4:4:4:4:	C[6]-3:Si-4:Si-4:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2)(SiC3)2(H)	C[6](C[6]C[6]H)2(CSi2H)	Si(CC[6]SiH)(CH3)3	C(C[6]C[6]2)(SiC3)2(H)	C[6](C[6]C[6]H)2(CSi2H){1|N<3>,2|H<1>}	Si(CC[6]SiH)(CH3)3	112.3500	3.264	2	112.3500	10.654	2	112.3500	10.654	2	112.3500	10.654	2	113.4417	11.791	15	113.4417	11.791	15
490	762	887	0:SP3_SP2_SP3	C	C[6]	S	3:3:1:1:	3:2:4:	4:3:1:	C[6]-3:S-3:H-1:H-1:	C[6]-3:C[6]-2:C-4:	C-4:C-3:O-1:	C(C[6]C[6]2)(SCO)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHS)	S(CC[6]HH)(CC[6a]C)(O)	C(C[6]C[6]2)(SCO)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHS){1|C<3>,2|H<1>}	S(CC[6]HH)(CC[6a]C)(O)	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	112.9626	6.264	5	112.9626	6.264	5
490	762	887	0:SP3_SP2_SP3	C	C[6]	S	3:3:1:1:	3:3:4:	3:4:1:	C[6]-3:S-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6]C[6]2)(SC[6a]O)(H)2	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CHHS)	S(C[6a]C[6a]2)(CC[6]HH)(O)	C(C[6]C[6]2)(SC[6a]O)(H)2	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CHHS){3|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)(O)	114.5995	3.171	2	114.5995	10.058	2	114.5995	10.058	2	114.5995	10.058	2	112.9626	6.264	5	112.9626	6.264	5
490	762	887	0:SP3_SP2_SP3	C	C[6]	S	3:3:1:1:	3:3:4:	4:3:1:	C[6]-3:S-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:O-1:	C(C[6]C[6]2)(SCO)(H)2	C[6](C[6]C[6]H)2(CHHS)	S(CC[6]HH)(CC[6a]C)(O)	C(C[6]C[6]2)(SCO)(H)2	C[6](C[6]C[6]H)2(CHHS){1|C<3>,1|H<1>}	S(CC[6]HH)(CC[6a]C)(O)	112.3410	0.000	1	112.3410	0.000	1	112.3410	0.000	1	112.3410	0.000	1	112.9626	6.264	5	112.9626	6.264	5
490	762	887	0:SP3_SP2_SP3	C	C[6]	S	3:3:1:1:	4:3:4:	4:4:1:	C[6]-3:S-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:O-1:	C(C[6]C[6]2)(SCO)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHHS)	S(CC[6]HH)(CH3)(O)	C(C[6]C[6]2)(SCO)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHHS){1|C<3>,1|O<2>,2|H<1>}	S(CC[6]HH)(CH3)(O)	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	112.9626	6.264	5	112.9626	6.264	5
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:3:3:4:	3:3:4:	4:1:1:1:	C[6a]-3:C[6a]-3:C[6]-3:N-4:	C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)2(C[6]C[6]2)(NH3)	C[6](C[6]C[6]H)2(CC[6a]2N)	N(CC[6a]2C[6])(H)3	C(C[6a]C[6a]2)2(C[6]C[6]2)(NH3)	C[6](C[6]C[6]H)2(CC[6a]2N){1|C<3>,1|H<1>}	N(CC[6a]2C[6])(H)3	107.8190	0.000	1	107.8190	0.000	1	107.8190	0.000	1	107.8190	0.000	1	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:2:4:	4:1:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6])(NH3)(H)2	C[6](C[6]C[6]H)(N[6]C[6])(CHHN)	N(CC[6]HH)(H)3	C(C[6]C[6]N[6])(NH3)(H)2	C[6](C[6]C[6]H)(N[6]C[6])(CHHN){1|C<3>,1|H<1>}	N(CC[6]HH)(H)3	112.7435	0.530	2	112.7435	0.281	2	112.7435	0.281	2	112.7435	0.281	2	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:2:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-2:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6])(NCCH)(H)2	C[6](C[6]C[6]H)(N[6]C[6])(CHHN)	N(CC[6]HH)(CCHH)2(H)	C(C[6]C[6]N[6])(NCCH)(H)2	C[6](C[6]C[6]H)(N[6]C[6])(CHHN){1|C<3>,1|H<1>}	N(CC[6]HH)(CCHH)2(H)	114.3260	0.000	1	114.3260	0.000	1	114.3260	0.000	1	114.3260	0.000	1	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:1:1:1:	C[6]-3:N-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6,6a]C[6])(NH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHHN)	N(CC[6]HH)(H)3	C(C[6]C[6,6a]C[6])(NH3)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHHN){1|C<2>,2|C<3>,2|H<1>}	N(CC[6]HH)(H)3	113.6240	0.000	1	113.6240	0.000	1	113.6240	0.000	1	111.3462	4.812	51	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:1:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2)(NH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(CC[6]HH)(H)3	C(C[6]C[6]2)(NH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]HH)(H)3	113.3800	2.827	2	111.1357	10.047	15	110.9023	7.328	27	111.3462	4.812	51	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:1:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2)(NH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(CC[6]HH)(H)3	C(C[6]C[6]2)(NH3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|C<3>,2|H<1>}	N(CC[6]HH)(H)3	110.7905	3.176	13	111.1357	10.047	15	110.9023	7.328	27	111.3462	4.812	51	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:1:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2)(NH3)(H)2	C[6](C[6]C[6]H)2(CHHN)	N(CC[6]HH)(H)3	C(C[6]C[6]2)(NH3)(H)2	C[6](C[6]C[6]H)2(CHHN){1|N<3>,2|H<1>}	N(CC[6]HH)(H)3	110.6105	2.089	12	110.6105	4.365	12	110.9023	7.328	27	111.3462	4.812	51	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:1:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]N[6])(NH3)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN)	N(CC[6]HH)(H)3	C(C[6]C[6]N[6])(NH3)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN){1|C<3>,2|H<1>}	N(CC[6]HH)(H)3	111.7683	1.270	23	111.7683	1.613	23	111.7683	1.613	23	111.3462	4.812	51	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]2)(C[6]C[6]H)(CHHN)	N(CC[6]CH)(CC[6]HH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]2)(C[6]C[6]H)(CHHN){1|C<2>,1|C<4>,2|C<3>}	N(CC[6]CH)(CC[6]HH)(H)2	111.9300	0.000	1	111.7625	0.056	2	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]2)(C[6]C[6]H)(CHHN)	N(CC[6]CH)(CC[6]HH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]2)(C[6]C[6]H)(CHHN){1|H<1>,4|C<3>}	N(CC[6]CH)(CC[6]HH)(H)2	111.5950	0.000	1	111.7625	0.056	2	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHN)	N(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHN){1|Br<1>,1|C<3>,1|H<1>}	N(CC[6]HH)(CCHH)(H)2	113.6600	0.000	1	112.3957	1.187	4	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHN)	N(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6]HH)(CCHH)(H)2	111.5435	0.564	2	112.3957	1.187	4	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHN)	N(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHN){2|Cl<1>,1|C<3>}	N(CC[6]HH)(CCHH)(H)2	112.8360	0.000	1	112.3957	1.187	4	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|C<3>,2|H<1>}	N(CC[6]HH)(CCHH)(H)2	111.0126	1.277	8	111.0126	1.630	8	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)2(CHHN)	N(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)2(CHHN){1|N<3>,2|H<1>}	N(CC[6]HH)(CCHH)(H)2	110.6497	1.333	6	110.6497	1.777	6	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)2(CHHN)	N(CC[6a]HH)(CC[6]HH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)2(CHHN){1|C<2>,2|C<4>}	N(CC[6a]HH)(CC[6]HH)(H)2	111.2750	0.000	1	111.8240	0.401	3	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)2(CHHN)	N(CC[6a]HH)(CC[6]HH)(H)2	C(C[6]C[6]2)(NCHH)(H)2	C[6](C[6]C[6]H)2(CHHN){1|N<3>,2|H<1>}	N(CC[6a]HH)(CC[6]HH)(H)2	112.0985	0.592	2	111.8240	0.401	3	111.3295	1.543	23	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NC[6]HH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6]2)(NC[6]HH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(CC[6]HH)(H)2	111.9588	1.720	4	111.9588	2.957	4	112.7244	2.836	7	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NC[6]HH)(H)2	C[6](C[6]C[6]H)2(CHHN)	N(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6]2)(NC[6]HH)(H)2	C[6](C[6]C[6]H)2(CHHN){1|N<3>,2|H<1>}	N(C[6]C[6]2H)(CC[6]HH)(H)2	113.7453	1.157	3	113.7453	1.338	3	112.7244	2.836	7	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]N[6])(NCHH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN)	N(CC[6]HH)(CCHH)(H)2	C(C[6]C[6]N[6])(NCHH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN){1|C<3>,2|H<1>}	N(CC[6]HH)(CCHH)(H)2	113.8600	0.000	1	113.8600	0.000	1	113.8600	0.000	1	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[6]C[6]N[6])(NC[6]HH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN)	N(C[6]C[6]2H)(CC[6]HH)(H)2	C(C[6]C[6]N[6])(NC[6]HH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN){1|C<3>,2|H<1>}	N(C[6]C[6]2H)(CC[6]HH)(H)2	111.1760	0.000	1	111.1760	0.000	1	111.1760	0.000	1	111.7089	2.142	32	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(CC[6]HH)(CCHH)2(H)	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|C<3>,2|H<1>}	N(CC[6]HH)(CCHH)2(H)	112.5035	0.063	2	112.5035	0.004	2	112.7037	0.122	3	112.9938	0.222	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]O[6]O)2(CHHN)	N(CC[6]HH)(CH3)2(H)	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]O[6]O)2(CHHN){1|C<4>}	N(CC[6]HH)(CH3)2(H)	113.1040	0.000	1	113.1040	0.000	1	112.7037	0.122	3	112.9938	0.222	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6])(NCCH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN)	N(CC[6]HH)(CCHH)2(H)	C(C[6]C[6]N[6])(NCCH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN){1|H<1>,2|C<3>}	N(CC[6]HH)(CCHH)2(H)	113.5120	0.000	1	113.5120	0.000	1	113.4290	0.014	2	112.9938	0.222	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]N[6])(NCCH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(CHHN)	N(CC[6]HH)(CCHH)2(H)	C(C[6]C[6]N[6])(NCCH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(CHHN){1|H<1>,2|C<3>}	N(CC[6]HH)(CCHH)2(H)	113.3460	0.000	1	113.3460	0.000	1	113.4290	0.014	2	112.9938	0.222	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2)(NC3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(CC[6]HH)(CCCH)(CH3)2	C(C[6]C[6]2)(NC3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6]HH)(CCCH)(CH3)2	115.1880	0.000	1	115.1880	0.000	1	115.3477	0.352	9	115.3441	0.313	10	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2)(NC3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(CC[6]HH)(CCHH)(CH3)2	C(C[6]C[6]2)(NC3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|Cu<5>,1|C<3>,1|H<1>}	N(CC[6]HH)(CCHH)(CH3)2	115.4630	0.271	4	115.4630	0.074	4	115.3477	0.352	9	115.3441	0.313	10	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:N-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]2)(NC3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN)	N(CC[6]HH)(CCHH)3	C(C[6]C[6]2)(NC3)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHN){1|Cu<5>,1|C<3>,1|H<1>}	N(CC[6]HH)(CCHH)3	115.2722	0.911	4	115.2722	0.830	4	115.3477	0.352	9	115.3441	0.313	10	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	3:3:4:	4:4:4:4:	C[6]-3:N-4:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[6]C[6]N[6])(NC3)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN)	N(CC[6a]HH)(CC[6]HH)(CCHH)(CH3)	C(C[6]C[6]N[6])(NC3)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHN){1|C<3>,2|H<1>}	N(CC[6a]HH)(CC[6]HH)(CCHH)(CH3)	115.3120	0.000	1	115.3120	0.000	1	115.3120	0.000	1	115.3441	0.313	10	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	4:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHHN)	N(CC[6]HH)(CCHH)(CH3)(H)	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHHN){1|C<3>,1|C<4>,1|O<2>}	N(CC[6]HH)(CCHH)(CH3)(H)	112.7320	0.000	1	112.3510	0.290	2	111.4272	4.403	5	111.4272	4.403	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	4:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHHN)	N(CC[6]HH)(CCHH)(CH3)(H)	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]DyO)(C[6]C[6]H)(CHHN){1|C<3>,1|C<4>,1|O<3>}	N(CC[6]HH)(CCHH)(CH3)(H)	111.9700	0.000	1	112.3510	0.290	2	111.4272	4.403	5	111.4272	4.403	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	4:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHN)	N(CC[6]HH)2(CH3)(H)	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHN){1|C<3>,2|C<4>}	N(CC[6]HH)2(CH3)(H)	109.2640	0.335	2	109.2640	0.112	2	111.4272	4.403	5	111.4272	4.403	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	4:3:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHN)	N(CC[6a]HH)(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCCH)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHN){1|C<3>,2|C<4>}	N(CC[6a]HH)(CC[6]HH)(CCHH)(H)	113.9060	0.000	1	113.9060	0.000	1	111.4272	4.403	5	111.4272	4.403	5	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:1:1:	4:4:4:	4:4:4:1:	C[6]-3:N-4:H-1:H-1:	S[6]-4:S[6]-4:C-4:	C-4:C-4:C-4:H-1:	C(C[6]S[6]2)(NCCH)(H)2	C[6](S[6]C[6]OO)2(CHHN)	N(CC[6]HH)(CH3)2(H)	C(C[6]S[6]2)(NCCH)(H)2	C[6](S[6]C[6]OO)2(CHHN){1|C<4>,4|F<1>}	N(CC[6]HH)(CH3)2(H)	114.0320	0.000	1	114.0320	0.000	1	114.0320	0.000	1	114.0320	0.000	1	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(COO)(H)	C[6](C[6]C[6]2)(C[6]C[6]H)(CCHN)	N(CC[6]CH)(CC[6]HH)(H)2	C(C[6]C[6]2)(NCHH)(COO)(H)	C[6](C[6]C[6]2)(C[6]C[6]H)(CCHN){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	N(CC[6]CH)(CC[6]HH)(H)2	111.8120	0.000	1	111.0625	1.124	2	111.0625	1.124	2	111.0625	1.124	2	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	3:3:4:	4:4:1:1:	C[6]-3:N-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[6]C[6]2)(NCHH)(COO)(H)	C[6](C[6]C[6]2)(C[6]C[6]H)(CCHN)	N(CC[6]CH)(CC[6]HH)(H)2	C(C[6]C[6]2)(NCHH)(COO)(H)	C[6](C[6]C[6]2)(C[6]C[6]H)(CCHN){1|C<4>,1|H<1>,3|C<3>}	N(CC[6]CH)(CC[6]HH)(H)2	110.3130	0.000	1	111.0625	1.124	2	111.0625	1.124	2	111.0625	1.124	2	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:3:4:	4:1:1:1:	C[6]-3:N-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2)(NH3)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHN)	N(CC[6]CH)(H)3	C(C[6]C[6]2)(NH3)(CNO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHN){1|C<3>,3|H<1>}	N(CC[6]CH)(H)3	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:4:1:	3:3:4:	4:1:1:1:	C[6]-3:C-4:N-4:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2)(CC[6]HO)(NH3)(H)	C[6](C[6]C[6]H)2(CCHN)	N(CC[6]CH)(H)3	C(C[6]C[6]2)(CC[6]HO)(NH3)(H)	C[6](C[6]C[6]H)2(CCHN){1|N<3>,2|H<1>}	N(CC[6]CH)(H)3	111.4250	0.249	2	111.4250	0.062	2	110.9663	0.662	3	110.9663	0.662	3	111.9030	4.482	114	111.9030	4.482	114
490	762	892	0:SP3_SP2_SP3	C	C[6]	N	3:4:4:1:	3:3:4:	4:1:1:1:	C[6]-3:C-4:N-4:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[6]C[6]2)(CH3)(NH3)(H)	C[6](C[6]C[6]H)2(CCHN)	N(CC[6]CH)(H)3	C(C[6]C[6]2)(CH3)(NH3)(H)	C[6](C[6]C[6]H)2(CCHN){1|C<3>,3|H<1>}	N(CC[6]CH)(H)3	110.0490	0.000	1	110.0490	0.000	1	110.9663	0.662	3	110.9663	0.662	3	111.9030	4.482	114	111.9030	4.482	114
490	762	893	0:SP3_SP2_SP2	C	C[6,6]	O	3:2:1:1:	4:3:4:	4:3:	C[6,6]-3:O-2:H-1:H-1:	C[3x6]-4:C[6,6]-3:C-4:	C-4:C-3:	C(C[6,6]C[3x6]C[6,6])(OC)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]H)(CHHO)	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[3x6]C[6,6])(OC)(H)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]H)(CHHO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[6,6]HH)(CC[6a]O)	111.4750	0.000	1	111.4750	0.000	1	111.4750	0.000	1	111.4750	0.000	1	111.4750	0.000	1	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:2:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-2:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHO){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]2)(CC[6]HH)	103.1240	0.000	1	103.1240	0.000	1	103.1240	0.000	1	103.1240	0.000	1	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:2:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-2:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHO)	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHO){1|C<3>,1|H<1>}	O(CC[6]HH)(CNO)	109.3030	0.000	1	108.2055	2.409	2	108.2055	2.409	2	108.2055	2.409	2	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:2:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-2:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHO)	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]C[6])(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(CNO)	107.1080	0.000	1	108.2055	2.409	2	108.2055	2.409	2	108.2055	2.409	2	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CHHO){2|C<3>}	O(C[6a]C[6a]2)(CC[6]HH)	108.1370	0.000	1	108.1370	0.000	1	107.7484	2.213	14	108.2281	3.639	28	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Cu<5>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6]HH)	108.1040	0.000	1	107.3772	2.738	9	107.7484	2.213	14	108.2281	3.639	28	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Pd<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)(CC[6]HH)	107.2864	1.745	8	107.3772	2.738	9	107.7484	2.213	14	108.2281	3.639	28	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)2(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]H)2(CHHO){1|N<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6]HH)	108.4865	1.049	4	108.4865	1.100	4	107.7484	2.213	14	108.2281	3.639	28	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]N[6])(OC[6a])(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6])(OC[6a])(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(CHHO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6]HH)	107.9452	1.936	9	107.9452	3.749	9	107.9452	3.749	9	108.2281	3.639	28	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6]-3:C-4:	C(C[6]C[6]N[6])(OC[6])(H)2	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CHHO)	O(C[6]C[6]N[6])(CC[6]HH)	C(C[6]C[6]N[6])(OC[6])(H)2	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(C[6]C[6]N[6])(CC[6]HH)	110.4090	0.000	1	110.4090	0.000	1	110.4090	0.000	1	108.2281	3.639	28	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]N[6])(OC[6a])(H)2	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6])(OC[6a])(H)2	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CHHO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)(CC[6]HH)	109.9982	2.467	4	109.9982	6.088	4	109.9982	6.088	4	108.2281	3.639	28	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[3,6]O)(C[6]C[6,6]H)(CHHO)	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[3,6]O)(C[6]C[6,6]H)(CHHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]HH)(CCO)	110.5820	0.000	1	110.5820	0.000	1	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]C)(C[6]O[6]O)(CHHO)	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]C)(C[6]O[6]O)(CHHO){1|C<4>,2|H<1>}	O(CC[6]HH)(CCO)	107.9030	0.000	1	107.9030	0.000	1	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]F)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]F)(C[6]C[6]H)(CHHO){1|C<3>,1|F<1>}	O(CC[6]HH)(CC[6a]O)	115.5750	0.000	1	115.5750	0.000	1	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|C<2>,2|H<1>}	O(CC[6]HH)(CCO)	108.0260	0.000	1	108.0260	0.000	1	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|N<3>,2|H<1>}	O(CC[6]HH)(CC[5a]O)	108.9330	0.000	1	108.9330	0.000	1	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|N<3>,2|H<1>}	O(CC[6]HH)(CC[6a]O)	109.7470	0.779	2	109.7470	0.607	2	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(CHO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|N<3>,2|H<1>}	O(CC[6]HH)(CHO)	109.0390	0.000	1	109.0390	0.000	1	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|C<2>,2|H<1>}	O(CC[6]HH)(CNO)	111.8330	0.000	1	111.8330	0.000	1	110.1539	5.707	9	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CC[5]O)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6,6a]Fe)(C[6]C[6]H)(CHHO){1|H<1>,2|C<3>}	O(CC[6]HH)(CC[5]O)	109.5970	0.000	1	109.5970	0.000	1	110.9295	3.551	2	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HH)(CC[6a]O)	112.2620	0.000	1	112.2620	0.000	1	110.9295	3.551	2	110.2949	5.019	11	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:4:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:	C-4:C-3:	C(C[6]C[5,6]C[6])(OC)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]C[6])(OC)(H)2	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(CHHO){1|C<3>,2|H<1>,4|C<4>}	O(CC[6]HH)(CC[6a]O)	110.7380	0.000	1	110.7380	0.000	1	110.7380	0.000	1	107.7820	7.269	4	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:4:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HO)(CHHO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]HH)(CC[6a]O)	109.3920	0.000	1	109.3920	0.000	1	106.7967	5.079	3	107.7820	7.269	4	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	3:4:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CHHO)	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CHHO){1|C<3>,1|C<4>}	O(CC[6]HH)(CCO)	105.4990	0.232	2	105.4990	0.054	2	106.7967	5.079	3	107.7820	7.269	4	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,3|H<1>}	O(C[6a]C[6a]2)(CC[6]HH)	111.0660	0.000	1	111.0660	0.000	1	109.0637	3.247	3	109.0637	3.247	3	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHHO)	O(C[6a]C[5a,6a]C[6a,6a])(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHHO){1|C<4>,4|H<1>}	O(C[6a]C[5a,6a]C[6a,6a])(CC[6]HH)	107.5730	0.000	1	107.5730	0.000	1	109.0637	3.247	3	109.0637	3.247	3	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	3:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHHO)	O(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(OC[6a])(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[6]HH)	108.5520	0.000	1	108.5520	0.000	1	109.0637	3.247	3	109.0637	3.247	3	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6,6]C[6])(OC)(H)2	C[6](C[6,6]C[3,6]O[6]2)(C[6]C[6]Br)(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]C[6])(OC)(H)2	C[6](C[6,6]C[3,6]O[6]2)(C[6]C[6]Br)(CHHO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(CC[6]HH)(CC[6a]O)	108.8220	0.000	1	108.8220	0.000	1	108.8220	0.000	1	107.7080	0.796	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]S)(CHHO)	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]S)(CHHO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]HH)(CC[5a]O)	106.4660	0.000	1	106.4660	0.000	1	107.4937	0.792	3	107.7080	0.796	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]H)(CHHO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]HH)(CC[6a]O)	108.0240	0.000	1	108.0240	0.000	1	107.4937	0.792	3	107.7080	0.796	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHHO)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CHHO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]HH)(CC[6a]O)	107.9910	0.000	1	107.9910	0.000	1	107.4937	0.792	3	107.7080	0.796	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:1:1:	4:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-4:N[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]HO)(N[6]C[6]O)(CHHO)	O(CC[6]HH)(CCO)	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]HO)(N[6]C[6]O)(CHHO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]HH)(CCO)	107.2370	0.000	1	107.2370	0.000	1	107.2370	0.000	1	107.7080	0.796	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:2:4:4:	3:2:4:	3:4:	C[6]-3:O-2:C-4:C-4:	C[6]-3:S[6]-2:C-4:	C[6a]-3:C-4:	C(C[6]C[6]S[6])(OC[6a])(CH3)2	C[6](C[6]C[6]H)(S[6]C[6])(CCCO)	O(C[6a]C[6a]2)(CC[6]CC)	C(C[6]C[6]S[6])(OC[6a])(CH3)2	C[6](C[6]C[6]H)(S[6]C[6])(CCCO){1|C<4>,1|O<1>,2|H<1>}	O(C[6a]C[6a]2)(CC[6]CC)	110.4260	0.000	1	110.4260	0.000	1	110.4260	0.000	1	110.4260	0.000	1	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:3:2:1:	4:3:4:	4:3:	C[6]-3:C-3:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]CH)(CCO)	110.1075	0.896	2	110.1075	0.803	2	110.3483	0.575	3	110.3483	0.575	3	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:3:2:1:	4:3:4:	4:3:	C[6]-3:C-3:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(COO)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]CH)(COO)	110.8300	0.000	1	110.8300	0.000	1	110.3483	0.575	3	110.3483	0.575	3	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:4:2:1:	3:4:4:	4:3:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-4:C-4:	C-4:C-3:	C(C[6]C[6]2)(CH3)(OC)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCHO)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2)(CH3)(OC)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCHO){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	O(CC[6]CH)(CC[6a]O)	110.4330	0.000	1	110.4330	0.000	1	110.4330	0.000	1	110.4330	0.000	1	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:4:2:1:	4:2:4:	4:3:	C[6]-3:C-4:O-2:H-1:	C[6]-4:N[6]-2:C-4:	C-4:C-3:	C(C[6]C[6]N[6])(CH3)(OC)(H)	C[6](C[6]C[6a]C[6]H)(N[6]O[6])(CCHO)	O(CC[6]CH)(CCO)	C(C[6]C[6]N[6])(CH3)(OC)(H)	C[6](C[6]C[6a]C[6]H)(N[6]O[6])(CCHO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]CH)(CCO)	111.6865	0.668	2	111.6865	0.447	2	111.6865	0.447	2	111.6865	0.447	2	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:4:2:1:	4:3:4:	4:3:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(CCHO)(OC)(H)	C[6](C[6]C[6]CH)(C[6]O[6]H)(CCHO)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CCHO)(OC)(H)	C[6](C[6]C[6]CH)(C[6]O[6]H)(CCHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]CH)(CCO)	110.5020	0.000	1	110.5020	0.000	1	110.6328	0.839	5	110.6328	0.839	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:4:2:1:	4:3:4:	4:3:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){2|C<4>,3|H<1>}	O(CC[6]CH)(CCO)	112.2360	0.000	1	112.2360	0.000	1	110.6328	0.839	5	110.6328	0.839	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:4:2:1:	4:3:4:	4:3:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]CH)(CCO)	109.9700	0.000	1	110.1420	0.024	3	110.6328	0.839	5	110.6328	0.839	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	3:4:2:1:	4:3:4:	4:3:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]CH)(CCO)	110.2280	0.054	2	110.1420	0.024	3	110.6328	0.839	5	110.6328	0.839	5	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	4:3:2:1:	3:3:4:	4:3:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6,6]C[6]O)(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HO)	O(CC[6]2H)(CCO)	C(C[6]C[6,6]C[6]O)(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6]HO){1|H<1>,4|C<4>}	O(CC[6]2H)(CCO)	107.1170	0.148	2	107.1170	0.022	2	108.5300	6.001	3	108.5300	6.001	3	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	4:3:2:1:	3:3:4:	4:3:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]O[6]H)(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6]H)2(CC[6]HO)	O(CC[6]2H)(CC[6a]O)	C(C[6]C[6]O[6]H)(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6]H)2(CC[6]HO){1|C<3>,1|H<1>}	O(CC[6]2H)(CC[6a]O)	111.3560	0.000	1	111.3560	0.000	1	108.5300	6.001	3	108.5300	6.001	3	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP2	C	C[6]	O	4:3:4:2:	3:3:4:	4:3:	C[6]-4:C[6]-3:C-4:O-2:	C[6]-3:C[6]-3:C-4:	C-4:C-3:	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)(OC)	C[6](C[6]C[6]H)2(CC[6]CO)	O(CC[6]2C)(CC[6a]O)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)(OC)	C[6](C[6]C[6]H)2(CC[6]CO){1|C<3>,1|H<1>}	O(CC[6]2C)(CC[6a]O)	107.9420	0.000	1	107.9420	0.000	1	107.9420	0.000	1	107.9420	0.000	1	108.8857	4.677	70	108.9222	4.704	71
490	762	893	0:SP3_SP2_SP3	C	C[6,6]	O	3:3:2:1:	4:3:4:	4:4:	C[6,6]-3:C-3:O-2:H-1:	C[3x6]-4:C[6,6]-3:C-4:	C-4:C-4:	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	C[6,6](C[3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(CCHO)	O(CC[6,6]CH)(CH3)	C(C[6,6]C[3x6]C[6,6])(COO)(OC)(H)	C[6,6](C[3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(CCHO){1|O<1>,2|C<3>,3|C<4>}	O(CC[6,6]CH)(CH3)	112.5530	0.000	1	112.5530	0.000	1	112.5530	0.000	1	112.5530	0.000	1	110.9325	3.213	6	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6,6]	O	3:3:3:2:	4:3:4:	4:1:	C[6,6]-3:C[6a]-3:C[6a]-3:O-2:	C[3x6]-4:C[6,6]-3:C-4:	C-4:H-1:	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)2(OH)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(CC[6a]2O)	O(CC[6,6]C[6a]2)(H)	C(C[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)2(OH)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]C)(CC[6a]2O){1|H<1>,4|C<3>}	O(CC[6,6]C[6a]2)(H)	110.4365	2.027	4	110.4365	4.108	4	110.4365	4.108	4	110.4365	4.108	4	110.9325	3.213	6	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6,6]	O	3:4:2:1:	3:4:4:	4:1:	C[6,6]-3:C-4:O-2:H-1:	C[6,6]-3:C[3x6]-4:C-4:	C-4:H-1:	C(C[6,6]C[3x6]C[6,6])(CH3)(OH)(H)	C[6,6](C[6,6]N[5,3x6]H)(C[3x6]C[6,6]2H)(CCHO)	O(CC[6,6]CH)(H)	C(C[6,6]C[3x6]C[6,6])(CH3)(OH)(H)	C[6,6](C[6,6]N[5,3x6]H)(C[3x6]C[6,6]2H)(CCHO){3|C<4>,3|H<1>}	O(CC[6,6]CH)(H)	111.2960	0.000	1	111.2960	0.000	1	111.2960	0.000	1	111.2960	0.000	1	110.9325	3.213	6	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:2:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[5,6]-3:O[6]-2:C-4:	C-4:H-1:	C(C[6]C[5,6]O[6])(OH)(H)2	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(CHHO)	O(CC[6]HH)(H)	C(C[6]C[5,6]O[6])(OH)(H)2	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6])(CHHO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]HH)(H)	112.1310	0.000	1	112.1310	0.000	1	112.1310	0.000	1	109.5525	13.297	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:2:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-2:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]N[6]N)(C[6]N[6])(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]N[6]N)(C[6]N[6])(CHHO){1|C<3>,1|C<4>}	O(CC[6]HH)(H)	106.9740	0.000	1	106.9740	0.000	1	106.9740	0.000	1	109.5525	13.297	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:2:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[5,6]-3:O[6]-2:C-4:	C-4:P-4:	C(C[6]C[5,6]O[6])(OP)(H)2	C[6](C[5,6]C[5,6]O[5])(O[6]C[5,6])(CHHO)	O(CC[6]HH)(PSeOS)	C(C[6]C[5,6]O[6])(OP)(H)2	C[6](C[5,6]C[5,6]O[5])(O[6]C[5,6])(CHHO){2|C<4>,2|H<1>,2|O<2>}	O(CC[6]HH)(PSeOS)	106.2150	0.000	1	106.2150	0.000	1	106.2150	0.000	1	108.2677	3.166	3	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:2:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:O[6]-2:C-4:	C-4:C-4:	C(C[6]C[6]O[6])(OC)(H)2	C[6](C[6]C[6,6a]H)(O[6]C[6])(CHHO)	O(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]O[6])(OC)(H)2	C[6](C[6]C[6,6a]H)(O[6]C[6])(CHHO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]HH)(CC[6]HH)	109.2180	0.000	1	109.2180	0.000	1	109.2180	0.000	1	108.2677	3.166	3	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:2:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:S[6]-2:C-4:	C-4:C-4:	C(C[6]C[6]S[6])(OC)(H)2	C[6](C[6]S[6]C)(S[6]C[6])(CHHO)	O(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]S[6])(OC)(H)2	C[6](C[6]S[6]C)(S[6]C[6])(CHHO){1|C<4>,2|H<1>}	O(CC[6a]HH)(CC[6]HH)	109.3700	0.000	1	109.3700	0.000	1	109.3700	0.000	1	108.2677	3.166	3	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6,6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]N[6]H)(CHHO){1|C<3>,2|H<1>,3|O<2>}	O(CC[6]HH)(H)	111.3900	0.000	1	111.3900	0.000	1	111.3900	0.000	1	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:D-1:	C(C[6]C[6]2)(OD)(H)2	C[6](C[6]C[5,6]C)(C[6]C[5,6]O)(CHHO)	O(CC[6]HH)(D)	C(C[6]C[6]2)(OD)(H)2	C[6](C[6]C[5,6]C)(C[6]C[5,6]O)(CHHO){1|H<1>,1|N<3>,3|C<4>}	O(CC[6]HH)(D)	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[4,5,6]H)(C[6]C[3,6]O)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[4,5,6]H)(C[6]C[3,6]O)(CHHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]HH)(H)	113.2883	0.301	3	113.2883	0.091	3	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5]C[6])(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5]C[6])(C[6]N[6]H)(CHHO){1|C<3>,1|H<1>,1|O<2>,2|N<2>}	O(CC[6]HH)(H)	115.1210	0.000	1	115.1210	0.000	1	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CHHO){2|H<1>,3|C<4>}	O(CC[6]HH)(H)	113.4280	0.150	2	113.4280	0.022	2	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6a]H)(C[6]C[6,6]O)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6a]H)(C[6]C[6,6]O)(CHHO){1|O<2>,3|C<3>}	O(CC[6]HH)(H)	112.5520	0.000	1	112.5520	0.000	1	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[5,6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[5,6]H)(CHHO){3|C<3>}	O(CC[6]HH)(H)	109.5500	0.000	1	109.5500	0.000	1	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]C)(C[6]C[6]O)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]C)(C[6]C[6]O)(CHHO){1|C<4>,1|H<1>,1|N<3>}	O(CC[6]HH)(H)	112.0021	1.517	9	112.0021	2.301	9	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(CHHO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]HH)(H)	110.2023	1.495	16	110.2682	2.171	17	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(CHHO){1|C<3>,1|O<2>}	O(CC[6]HH)(H)	111.3230	0.000	1	110.2682	2.171	17	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHO){1|N<3>,2|C<3>}	O(CC[6]HH)(H)	112.6410	0.000	1	112.6410	0.000	1	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HH)(H)	113.7830	0.632	7	113.5941	0.760	12	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Ir<4>,1|C<3>,1|H<1>}	O(CC[6]HH)(H)	114.2010	0.000	1	113.5941	0.760	12	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Ir<6>,1|C<3>,1|H<1>}	O(CC[6]HH)(H)	113.2960	0.000	1	113.5941	0.760	12	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]HH)(H)	111.3440	0.000	1	113.5941	0.760	12	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Rh<4>,1|C<3>,1|H<1>}	O(CC[6]HH)(H)	113.9035	0.009	2	113.5941	0.760	12	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]N)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)(C[6]N[6]N)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(H)	113.7960	0.000	1	113.7960	0.000	1	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)2(CHHO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]HH)(H)	111.9774	1.465	8	112.3162	1.823	17	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)2(CHHO){1|N<3>,2|H<1>}	O(CC[6]HH)(H)	113.7077	1.370	3	112.3162	1.823	17	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]H)2(CHHO){3|N<3>}	O(CC[6]HH)(H)	112.0723	0.814	6	112.3162	1.823	17	112.0841	3.161	65	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(H)	112.4930	1.288	2	112.4930	1.660	2	111.2405	3.449	4	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](C[6]C[6]O)(N[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](C[6]C[6]O)(N[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(H)	111.0860	0.000	1	111.0860	0.000	1	111.2405	3.449	4	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](C[6]C[6]S)(N[6]C[6]C)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](C[6]C[6]S)(N[6]C[6]C)(CHHO){2|C<4>,3|H<1>}	O(CC[6]HH)(H)	108.8900	0.000	1	108.8900	0.000	1	111.2405	3.449	4	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(CHHO){1|H<1>,2|C<3>}	O(CC[6]HH)(H)	114.0150	0.000	1	114.0150	0.000	1	112.1876	2.057	11	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HH)(H)	113.2605	0.896	2	113.2605	0.803	2	112.1876	2.057	11	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CHHO){1|H<1>,2|C<3>}	O(CC[6]HH)(H)	111.4373	1.424	6	111.4373	2.027	6	112.1876	2.057	11	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Ir)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HH)(H)	111.9670	0.000	1	111.9670	0.000	1	112.1876	2.057	11	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]N[6])(OH)(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHHO){1|H<1>,2|C<3>}	O(CC[6]HH)(H)	112.9370	0.000	1	112.9370	0.000	1	112.1876	2.057	11	112.0485	2.921	82	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:3:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:N-3:	C(C[6]C[6]N[6])(ON)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(NPdC)	C(C[6]C[6]N[6])(ON)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(NPdC)	112.5694	0.835	8	112.5694	0.698	8	112.5694	0.698	8	112.5694	0.698	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CHHO){2|C<3>}	O(CC[6]HH)(CCHH)	109.4660	0.000	1	109.4660	0.000	1	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]C)(C[6]C[6]O)(CHHO)	O(CC[6]HH)(CCHO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]C)(C[6]C[6]O)(CHHO){1|C<4>,1|H<1>,1|N<3>}	O(CC[6]HH)(CCHO)	112.5920	0.000	1	112.5920	0.000	1	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(CCHO)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(CHHO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]HH)(CCHO)	111.1480	0.000	1	111.1480	0.000	1	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHO)	O(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]C[6]O)(CHHO){1|C<3>,2|C<4>}	O(CC[6a]HH)(CC[6]HH)	98.4441	0.000	1	98.4441	0.000	1	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(CCHH)	108.1945	0.153	2	111.5275	1.930	19	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Pt<4>,1|C<3>,1|H<1>}	O(CC[6]HH)(CCHH)	112.0535	0.578	16	111.5275	1.930	19	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Re<6>,1|C<3>,1|H<1>}	O(CC[6]HH)(CCHH)	109.7780	0.000	1	111.5275	1.930	19	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(CC[6]HH)2	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Cu<5>,1|C<3>,1|H<1>}	O(CC[6]HH)2	108.7230	0.000	1	108.7230	0.000	1	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]HH)(CCHH)	111.0784	1.685	9	110.4938	3.989	15	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|N<3>,2|H<1>}	O(CC[6]HH)(CCHH)	109.6168	2.256	6	110.4938	3.989	15	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO)	O(CC[6]HH)2	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]H)2(CHHO){1|C<3>,1|H<1>}	O(CC[6]HH)2	114.2625	0.537	2	114.2625	0.288	2	110.8617	7.206	41	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C-4:	C(C[6]C[6]2)(OC[6])(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO)	O(C[6]C[6]2H)(CC[6]HH)	C(C[6]C[6]2)(OC[6])(H)2	C[6](C[6]C[6]H)(C[6]N[6]H)(CHHO){1|Ir<6>,1|C<3>,1|H<1>}	O(C[6]C[6]2H)(CC[6]HH)	105.1609	1.369	9	105.1609	1.874	9	105.5787	3.412	10	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-4:C-4:	C(C[6]C[6]2)(OC[6])(H)2	C[6](C[6]C[6]H)2(CHHO)	O(C[6]C[6,6]C[6]H)(CC[6]HH)	C(C[6]C[6]2)(OC[6])(H)2	C[6](C[6]C[6]H)2(CHHO){1|C<3>,1|H<1>}	O(C[6]C[6,6]C[6]H)(CC[6]HH)	109.3390	0.000	1	109.3390	0.000	1	105.5787	3.412	10	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]C)(N[6]C[6]H)(CHHO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]HH)(CCHH)	108.9530	0.895	2	108.9530	0.801	2	109.7254	1.352	9	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHO)	O(CC[6]HH)(CH3)	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHO){1|N<3>,1|O<1>,1|S<1>}	O(CC[6]HH)(CH3)	108.8120	0.531	3	108.8120	0.282	3	109.7254	1.352	9	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHO)	O(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]N[6])(OC)(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CHHO){1|C<3>,2|C<4>}	O(CC[6a]HH)(CC[6]HH)	110.7968	0.622	4	110.7968	0.387	4	109.7254	1.352	9	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-3:N[6]-3:C-4:	C-4:P-4:	C(C[6]C[6]N[6])(OP)(H)2	C[6](C[6]C[6]O)(N[6]C[6]H)(CHHO)	O(CC[6]HH)(PCOO)	C(C[6]C[6]N[6])(OP)(H)2	C[6](C[6]C[6]O)(N[6]C[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HH)(PCOO)	106.3700	0.000	1	106.3700	0.000	1	106.3700	0.000	1	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CH3)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CHHO){1|H<1>,2|C<3>}	O(CC[6]HH)(CH3)	109.5040	0.000	1	109.5040	0.000	1	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CPdCH)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(CPdCH)	115.7980	0.000	1	115.7980	0.000	1	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CHHO)	O(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]HH)(CC[6]HH)	110.2605	1.471	2	110.2605	2.165	2	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HH)(CCHH)	109.8463	2.742	3	110.4722	7.553	5	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(CCHH)	111.4110	3.499	2	110.4722	7.553	5	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CHHO)	O(CC[6]HH)2	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HH)2	111.2360	0.000	1	110.0995	2.583	2	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CHHO)	O(CC[6]HH)2	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)2	108.9630	0.000	1	110.0995	2.583	2	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6a]S[6])(C[6]C[6,6a]H)(CHHO)	O(CC[6]HH)(CH3)	C(C[6]C[6]N[6])(OC)(H)2	C[6](N[6]C[6a]S[6])(C[6]C[6,6a]H)(CHHO){2|O<1>,4|C<3>}	O(CC[6]HH)(CH3)	114.0655	0.827	2	114.0655	0.683	2	111.2703	6.905	13	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C-4:P-4:	C(C[6]C[6]N[6])(OP)(H)2	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(PNiCC)	C(C[6]C[6]N[6])(OP)(H)2	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHHO){1|C<3>,2|H<1>}	O(CC[6]HH)(PNiCC)	112.2070	0.000	1	112.2070	0.000	1	112.2070	0.000	1	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	N[6]-3:C[6]-3:C-4:	C[6]-4:C-4:	C(C[6]C[6]N[6])(OC[6])(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHHO)	O(C[6]C[6]2H)(CC[6]HH)	C(C[6]C[6]N[6])(OC[6])(H)2	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHHO){1|C<4>,2|C<3>}	O(C[6]C[6]2H)(CC[6]HH)	107.7265	1.831	4	107.7265	3.352	4	107.7265	3.352	4	109.9322	9.085	79	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:4:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[5,6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6]C[5,6]C[6])(OH)(H)2	C[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6])(OH)(H)2	C[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(CHHO){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]HH)(H)	110.1280	0.025	2	110.1280	0.001	2	110.1280	0.001	2	111.0600	4.766	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:4:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]CC)(CHHO){2|O<2>,3|C<4>,3|H<1>}	O(CC[6]HH)(H)	109.2490	0.000	2	109.2490	0.000	2	109.2490	0.000	2	111.0600	4.766	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:4:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[4,6]H)(C[6]C[6]HH)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[4,6]H)(C[6]C[6]HH)(CHHO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]HH)(H)	113.1790	0.000	1	113.1790	0.000	1	112.4315	5.846	4	111.0600	4.766	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:4:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5,5,6,6]H)(C[6]C[6]HH)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5,5,6,6]H)(C[6]C[6]HH)(CHHO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]HH)(H)	115.4540	0.000	1	115.4540	0.000	1	112.4315	5.846	4	111.0600	4.766	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:4:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5a,6]H)(C[6]C[6]CH)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5a,6]H)(C[6]C[6]CH)(CHHO){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]HH)(H)	111.1540	0.000	1	111.1540	0.000	1	112.4315	5.846	4	111.0600	4.766	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	3:4:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CHHO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]HH)(H)	109.9390	0.000	1	109.9390	0.000	1	112.4315	5.846	4	111.0600	4.766	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:2:4:	4:3:	C[6]-3:O-2:H-1:H-1:	C[6]-4:N[6]-2:C-4:	C-4:N-3:	C(C[6]C[6]N[6])(ON)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]O[6])(CHHO)	O(CC[6]HH)(NOO)	C(C[6]C[6]N[6])(ON)(H)2	C[6](C[6]C[6a]C[6]H)(N[6]O[6])(CHHO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]HH)(NOO)	112.3730	0.000	1	112.3730	0.000	1	112.3730	0.000	1	112.3730	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:	C-4:D-1:	C(C[6]C[5,6]C[6])(OD)(H)2	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]C)(CHHO)	O(CC[6]HH)(D)	C(C[6]C[5,6]C[6])(OD)(H)2	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]C)(CHHO){1|C<3>,1|D<1>,1|H<1>,1|O<1>,2|C<4>}	O(CC[6]HH)(D)	112.0260	0.000	1	112.0260	0.000	1	112.0260	0.000	1	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[5,6]C[6])(OH)(H)2	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6])(OH)(H)2	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]H)(CHHO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]HH)(H)	110.9870	0.000	1	110.9870	0.000	1	112.1075	2.511	2	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[5,6]C[6])(OH)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[5,6]C[6])(OH)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]H)(CHHO){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O(CC[6]HH)(H)	113.2280	0.000	1	113.2280	0.000	1	112.1075	2.511	2	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHHO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]HH)(H)	111.3300	0.000	1	111.3300	0.000	1	112.1874	1.857	10	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]H)(CHHO){3|C<4>,5|H<1>}	O(CC[6]HH)(H)	112.8205	0.440	4	112.8205	0.194	4	112.1874	1.857	10	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CHHO){2|C<3>,2|C<4>,4|H<1>}	O(CC[6]HH)(H)	112.2417	1.844	4	112.2417	3.401	4	112.1874	1.857	10	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(OH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CHHO){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(CC[6]HH)(H)	110.2950	0.000	1	110.2950	0.000	1	112.1874	1.857	10	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CHHO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]HH)(H)	111.0105	0.206	2	111.0105	0.042	2	112.6977	3.326	9	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(CHHO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[6]HH)(H)	115.1470	0.000	1	115.1470	0.000	1	112.6977	3.326	9	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(CHHO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]HH)(H)	114.8690	0.000	1	114.8690	0.000	1	112.6977	3.326	9	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]HO)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6,6]HO)(C[6]C[6]H)(CHHO){2|H<1>,3|C<4>}	O(CC[6]HH)(H)	111.6165	2.437	2	111.6165	5.941	2	112.6977	3.326	9	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHHO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]HH)(H)	113.9280	0.000	1	113.9280	0.000	1	112.6977	3.326	9	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]C)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]C)(CHHO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]HH)(H)	112.9370	0.000	1	112.5405	0.314	2	112.6977	3.326	9	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:1:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]C)(CHHO)	O(CC[6]HH)(H)	C(C[6]C[6]2)(OH)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]C)(CHHO){1|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]HH)(H)	112.1440	0.000	1	112.5405	0.314	2	112.6977	3.326	9	112.3815	2.257	22	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:	C-4:Si-4:	C(C[6]C[5,6]C[6])(OSi)(H)2	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(SiC3)	C(C[6]C[5,6]C[6])(OSi)(H)2	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]H)(CHHO){1|C<3>,2|C<4>,3|H<1>}	O(CC[6]HH)(SiC3)	110.5700	0.000	1	110.5700	0.000	1	110.5700	0.000	1	109.9068	5.712	25	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:	Si-4:C-4:	C(C[6]C[5,6]C[6])(OSi)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]C)(CHHO)	O(SiC[6a]2C)(CC[6]HH)	C(C[6]C[5,6]C[6])(OSi)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]C)(CHHO){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	O(SiC[6a]2C)(CC[6]HH)	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	109.9068	5.712	25	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHO)	O(CC[6]HH)2	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHO){1|C<3>,2|C<4>}	O(CC[6]HH)2	109.7374	2.771	16	109.8777	6.158	20	109.8777	6.158	20	109.9068	5.712	25	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHO)	O(CC[6]HH)2	C(C[6]C[6]2)(OC)(H)2	C[6](C[6]C[6]OU)(C[6]C[6]H)(CHHO){1|C<4>,2|C<3>}	O(CC[6]HH)2	110.4393	0.311	4	109.8777	6.158	20	109.8777	6.158	20	109.9068	5.712	25	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:Si-4:	C(C[6]C[6]2)(OSi)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHHO)	O(CC[6]HH)(SiCCO)	C(C[6]C[6]2)(OSi)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]H)(CHHO){2|C<4>,3|H<1>}	O(CC[6]HH)(SiCCO)	106.7700	0.000	1	106.7700	0.000	1	109.6100	16.131	2	109.9068	5.712	25	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:Si-4:	C(C[6]C[6]2)(OSi)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]C)(CHHO)	O(CC[6]HH)(SiC3)	C(C[6]C[6]2)(OSi)(H)2	C[6](C[6]C[6]HO)(C[6]C[6]C)(CHHO){2|H<1>,3|C<4>}	O(CC[6]HH)(SiC3)	112.4500	0.000	1	112.4500	0.000	1	109.6100	16.131	2	109.9068	5.712	25	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:1:1:	4:3:4:	4:4:	C[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:	Si-4:C-4:	C(C[6]C[6]2)(OSi)(H)2	C[6](C[6]C[6]OO)(C[6]C[6]Br)(CHHO)	O(SiC[6a]2C)(CC[6]HH)	C(C[6]C[6]2)(OSi)(H)2	C[6](C[6]C[6]OO)(C[6]C[6]Br)(CHHO){1|C<3>,1|H<1>,1|O<1>}	O(SiC[6a]2C)(CC[6]HH)	108.9000	0.000	1	108.9000	0.000	1	108.9000	0.000	1	109.9068	5.712	25	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:1:	C[6]-3:O-2:O-2:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6,6a]C[6])(OC)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHOO)	O(CC[6]HO)(H)	C(C[6]C[6,6a]C[6])(OC)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHOO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]HO)(H)	108.3520	0.000	1	108.3520	0.000	1	108.3520	0.000	1	109.0740	5.730	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:1:	C[6]-3:O-2:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO)	O(CC[6]HO)(H)	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]HO)(H)	107.0100	0.000	1	108.7345	5.948	2	108.7345	5.948	2	109.0740	5.730	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:1:	C[6]-3:O-2:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO)	O(CC[6]HO)(H)	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO){1|N<3>,2|H<1>}	O(CC[6]HO)(H)	110.4590	0.000	1	108.7345	5.948	2	108.7345	5.948	2	109.0740	5.730	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:1:	C[6]-3:O-2:O-2:H-1:	C[6]-3:N[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(OH)2(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CHOO)	O(CC[6]HO)(H)	C(C[6]C[6]N[6])(OH)2(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CHOO){1|C<3>,2|H<1>}	O(CC[6]HO)(H)	109.7745	3.904	2	109.7745	15.241	2	109.7745	15.241	2	109.0740	5.730	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:4:	C[6]-3:O-2:O-2:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6,6a]C[6])(OC)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHOO)	O(CC[6]HO)(CH3)	C(C[6]C[6,6a]C[6])(OC)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CHOO){1|N<3>,2|C<3>,2|H<1>}	O(CC[6]HO)(CH3)	104.8140	0.000	1	104.8140	0.000	1	104.8140	0.000	1	108.8782	7.237	17	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:4:	C[6]-3:O-2:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO)	O(CC[6]HO)(CCHH)	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO){1|N<3>,2|H<1>}	O(CC[6]HO)(CCHH)	105.9370	0.000	1	105.9370	0.000	1	107.2455	3.424	2	108.8782	7.237	17	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:4:	C[6]-3:O-2:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO)	O(CC[6]HO)(CH3)	C(C[6]C[6]2)(OC)(OH)(H)	C[6](C[6]C[6]H)2(CHOO){1|C<3>,1|H<1>,1|N<3>}	O(CC[6]HO)(CH3)	108.5540	0.000	1	108.5540	0.000	1	107.2455	3.424	2	108.8782	7.237	17	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:4:	C[6]-3:O-2:O-2:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)2(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CHOO)	O(CC[6]HO)(CH3)	C(C[6]C[6]N[6])(OC)2(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CHOO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HO)(CH3)	109.0088	2.992	8	109.0088	8.953	8	109.0088	8.953	8	108.8782	7.237	17	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:2:2:1:	3:3:4:	4:4:	C[6]-3:O-2:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OC)2(H)	C[6](N[6]C[6,6a]Bi)(C[6]C[6]H)(CHOO)	O(CC[6]HO)(CCHH)	C(C[6]C[6]N[6])(OC)2(H)	C[6](N[6]C[6,6a]Bi)(C[6]C[6]H)(CHOO){1|H<1>,2|C<3>}	O(CC[6]HO)(CCHH)	109.9257	2.056	6	109.9257	4.226	6	109.9257	4.226	6	108.8782	7.237	17	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6]-3:C-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CCH)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CCH)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHO){1|C<3>,1|O<2>,2|C<4>}	O(CC[6]CH)(H)	109.3815	1.890	2	109.3815	3.572	2	109.3495	1.583	4	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6]-3:C-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(COO)(OH)(H)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(COO)(OH)(H)	C[6](C[6]C[6]H)2(CCHO){1|C<2>,2|H<1>}	O(CC[6]CH)(H)	110.0830	0.000	1	109.3175	1.172	2	109.3495	1.583	4	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6]-3:C-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(COO)(OH)(H)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(COO)(OH)(H)	C[6](C[6]C[6]H)2(CCHO){1|C<3>,1|H<1>}	O(CC[6]CH)(H)	108.5520	0.000	1	109.3175	1.172	2	109.3495	1.583	4	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6]-3:C-3:O-2:H-1:	C[6]-3:N[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(CNO)(OH)(H)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]N[6])(CNO)(OH)(H)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCHO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]CH)(H)	108.7110	2.968	2	108.7110	8.812	2	108.7110	8.812	2	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6a]-3:C[6]-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]Br)(C[6]C[6]N)(CC[6a]HO)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]Br)(C[6]C[6]N)(CC[6a]HO){1|C<4>,4|H<1>}	O(CC[6a]C[6]H)(H)	112.4210	0.000	1	112.4210	0.000	1	110.8800	2.737	7	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6a]-3:C[6]-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]HO)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]HO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6a]C[6]H)(H)	111.6910	0.000	1	110.6232	2.731	6	110.8800	2.737	7	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6a]-3:C[6]-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]HO)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]HO){1|C<3>,1|O<2>,2|C<4>}	O(CC[6a]C[6]H)(H)	110.9955	1.344	4	110.6232	2.731	6	110.8800	2.737	7	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:1:	C[6a]-3:C[6]-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]HO)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CC[6a]HO){1|C<4>,4|H<1>}	O(CC[6a]C[6]H)(H)	108.0660	0.000	1	110.6232	2.731	6	110.8800	2.737	7	110.0754	3.362	13	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:4:	C[6]-3:C-3:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:Si-4:	C(C[6]C[6]2)(CCH)(OSi)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHO)	O(CC[6]CH)(SiC3)	C(C[6]C[6]2)(CCH)(OSi)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHO){1|C<3>,1|O<2>,2|C<4>}	O(CC[6]CH)(SiC3)	107.6640	0.000	1	107.6640	0.000	1	107.6640	0.000	1	110.0150	7.799	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:4:	C[6]-3:C[6a]-3:O-2:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OC)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6a]HO)	O(CC[6a]C[6]H)(CCHH)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(OC)(H)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6a]HO){1|C<3>,2|H<1>}	O(CC[6a]C[6]H)(CCHH)	106.1190	0.000	1	106.1190	0.000	1	106.1190	0.000	1	110.0150	7.799	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:4:	C[6]-3:N-3:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(NC[6a]Fe)(OC)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(CH3)	C(C[6]C[6]N[6])(NC[6a]Fe)(OC)(H)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CHNO){1|C<3>,2|H<1>}	O(CC[6]HN)(CH3)	108.3250	0.000	1	108.3250	0.000	1	109.3840	1.388	3	110.0150	7.799	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:4:	C[6]-3:N-3:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(NC[6a]Ni)(OC)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(CH3)	C(C[6]C[6]N[6])(NC[6a]Ni)(OC)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHNO){1|C<3>,2|H<1>}	O(CC[6]HN)(CH3)	109.9135	1.046	2	109.9135	1.094	2	109.3840	1.388	3	110.0150	7.799	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:4:	C[6]-3:O-3:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OPtC)(OC)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHOO)	O(CC[6]HO)(CH3)	C(C[6]C[6]N[6])(OPtC)(OC)(H)	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CHOO){1|C<3>,2|H<1>}	O(CC[6]HO)(CH3)	112.7720	2.796	2	112.7720	7.817	2	112.7283	3.914	3	110.0150	7.799	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:3:4:	4:4:	C[6]-3:O-3:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OReC)(OC)(H)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CHOO)	O(CC[6]HO)(CH3)	C(C[6]C[6]N[6])(OReC)(OC)(H)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CHOO){1|C<3>,2|H<1>}	O(CC[6]HO)(CH3)	112.6410	0.000	1	112.6410	0.000	1	112.7283	3.914	3	110.0150	7.799	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:4:4:	4:1:	C[6a]-3:C[6]-3:O-2:H-1:	C[6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CC[6a]HO)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CC[6a]HO){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	O(CC[6a]C[6]H)(H)	112.2790	0.000	1	112.2790	0.000	1	112.2790	0.000	1	112.2790	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	3:4:4:	4:4:	C[6a]-3:C[6]-3:O-2:H-1:	C[6]-3:C[6]-4:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]HO)	O(CC[6a]C[6]H)(CCHH)	C(C[6a]C[6a]2)(C[6]C[6]2)(OC)(H)	C[6](C[6]C[6,6a]C[6a])(C[6]N[6]HH)(CC[6a]HO){1|S<4>,4|C<3>}	O(CC[6a]C[6]H)(CCHH)	107.3240	0.000	1	107.3240	0.000	1	107.3240	0.000	1	107.3240	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	4:3:4:	4:1:	C[6]-3:C-3:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CC[6]O)(OH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6]O)(OH)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]CH)(H)	112.4963	1.611	3	112.4963	2.596	3	112.4963	2.596	3	112.8272	2.169	4	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	4:3:4:	4:1:	C[6a]-3:C[6]-3:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CC[6a]HO)	O(CC[6a]C[6]H)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(OH)(H)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CC[6a]HO){1|C<4>,2|H<1>,2|O<2>}	O(CC[6a]C[6]H)(H)	113.8200	0.000	1	113.8200	0.000	1	113.8200	0.000	1	112.8272	2.169	4	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:1:	4:3:4:	4:4:	C[6]-3:C-3:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(CH3)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]CH)(CH3)	111.1135	2.252	2	111.1135	5.072	2	111.1135	5.072	2	111.1135	5.072	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	109.7903	2.707	6	109.7903	7.330	6	109.2341	5.457	14	109.2341	5.457	14	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(OH)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OH)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	108.8169	2.106	8	108.8169	4.435	8	109.2341	5.457	14	109.2341	5.457	14	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-2:O-2:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OFe)(OC)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OFe)(OC)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CH3)	101.1790	0.000	1	101.1790	0.000	1	101.1790	0.000	1	107.7386	15.323	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CCHH)	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CCHH)	108.5960	3.265	2	108.5960	10.663	2	108.6757	9.681	7	107.7386	15.323	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OC)(OH)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CH3)	108.1545	3.710	4	108.1545	13.763	4	108.6757	9.681	7	107.7386	15.323	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:2:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-2:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OFe)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OFe)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CH3)	110.9200	0.000	1	110.9200	0.000	1	108.6757	9.681	7	107.7386	15.323	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	O(CC[6]3)(H)	107.8098	2.524	6	107.8098	6.368	6	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]3)(H)	103.9995	0.547	2	108.7022	13.472	6	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(H)	111.0535	0.488	4	108.7022	13.472	6	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]3)(H)	106.7825	2.459	4	109.2564	7.313	18	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(H)	110.0260	2.614	10	109.2564	7.313	18	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	O(CC[6]3)(H)	109.8065	2.086	4	109.2564	7.313	18	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]3)(H)	104.0085	0.377	2	108.3379	7.885	9	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(H)	109.5926	1.913	5	108.3379	7.885	9	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	O(CC[6]3)(H)	109.5305	0.301	2	108.3379	7.885	9	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(H)	110.0543	3.045	3	109.6592	6.990	9	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	O(CC[6]3)(H)	109.4617	2.708	6	109.6592	6.990	9	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(H)	108.4870	3.208	3	108.4870	10.290	3	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Rh)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(H)	109.5327	1.584	3	109.5327	2.511	3	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(H)	C(C[6]C[6]N[6])3(OH)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	O(CC[6]3)(H)	109.1877	3.820	3	109.1877	14.590	3	108.9348	7.444	57	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(ONi2)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONi2)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	109.9095	1.790	2	109.9095	3.203	2	111.0336	3.637	8	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(ONiH)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONiH)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	111.4083	1.943	6	111.4083	3.777	6	111.0336	3.637	8	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6]-3:C[6a]-3:C[6a]-3:O-2:	C[6,6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)2(OH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(CC[6a]2O)	O(CC[6a]2C[6])(H)	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)2(OH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(CC[6a]2O){1|H<1>,1|N<3>,4|C<3>}	O(CC[6a]2C[6])(H)	109.0505	0.513	2	109.0505	0.263	2	109.0505	0.263	2	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6a]-3:C[6a]-3:C[6]-3:O-2:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CC[6a]2O)	O(CC[6a]2C[6])(H)	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	C[6](C[6]C[6,6a]H)(C[6]C[6]O)(CC[6a]2O){3|C<3>}	O(CC[6a]2C[6])(H)	106.4580	3.568	2	106.4580	12.731	2	106.5419	3.785	23	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6a]-3:C[6a]-3:C[6]-3:O-2:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	C[6](C[6]C[6]C)(C[6]C[6]O)(CC[6a]2O)	O(CC[6a]2C[6])(H)	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	C[6](C[6]C[6]C)(C[6]C[6]O)(CC[6a]2O){1|C<3>,1|C<4>,1|O<1>}	O(CC[6a]2C[6])(H)	109.0080	0.000	1	109.0080	0.000	1	106.5419	3.785	23	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:1:	C[6a]-3:C[6a]-3:C[6]-3:O-2:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	C[6](C[6]C[6]H)2(CC[6a]2O)	O(CC[6a]2C[6])(H)	C(C[6a]C[6a]2)2(C[6]C[6]2)(OH)	C[6](C[6]C[6]H)2(CC[6a]2O){1|N<3>,2|H<1>}	O(CC[6a]2C[6])(H)	106.4270	1.838	20	106.4270	3.378	20	106.5419	3.785	23	108.5124	7.604	90	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[5]-3:C[5]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(C[5]N[5]2)2(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5]2O)	O(CC[5]2C[6])(CH3)	C(C[6]C[6]N[6])(C[5]N[5]2)2(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[5]2O){1|C<3>,2|H<1>}	O(CC[5]2C[6])(CH3)	105.7680	0.000	1	105.7680	0.000	1	105.7680	0.000	1	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]3)(CH3)	109.8870	0.129	2	108.6946	5.489	9	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(CH3)	108.0758	2.720	6	108.6946	5.489	9	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]2O){1|H<1>,2|C<3>}	O(CC[6]3)(CH3)	110.0220	0.000	1	108.6946	5.489	9	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]3)(CH3)	108.2950	1.907	7	108.5754	3.078	9	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(CH3)	109.5570	0.581	2	108.5754	3.078	9	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]3)(CH3)	109.3330	0.731	4	108.3087	3.121	11	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(CH3)	107.7234	1.958	7	108.3087	3.121	11	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]3)(CH3)	109.7228	0.802	4	108.0939	5.468	12	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(CH3)	107.2795	2.458	8	108.0939	5.468	12	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C[6]-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O)	O(CC[6]3)(CH3)	C(C[6]C[6]N[6])3(OC)	C[6](N[6]C[6]Re)(C[6]C[6]H)(CC[6]2O){1|C<3>,2|H<1>}	O(CC[6]3)(CH3)	108.8830	2.521	3	108.8830	6.358	3	108.4228	4.083	44	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:N-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(NCuN)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]NO)	O(CC[6]2N)(CH3)	C(C[6]C[6]N[6])2(NCuN)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]NO){1|C<3>,2|H<1>}	O(CC[6]2N)(CH3)	111.2385	4.594	2	111.2385	21.106	2	111.2385	21.106	2	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OCd2)(OC)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OCd2)(OC)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CH3)	104.6885	4.993	2	104.6885	24.929	2	106.3009	13.357	26	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OCo2)(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OCo2)(OC)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CH3)	105.9582	3.661	6	105.9582	13.403	6	106.3009	13.357	26	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CH3)	107.7460	4.429	2	107.4232	13.897	6	106.3009	13.357	26	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OFe2)(OC)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CC[6]OO){1|H<1>,2|C<3>}	O(CC[6]2O)(CH3)	107.2618	4.064	4	107.4232	13.897	6	106.3009	13.357	26	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(ONi2)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CCHH)	C(C[6]C[6]N[6])2(ONi2)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CCHH)	106.3475	5.198	2	106.3475	27.019	2	106.3009	13.357	26	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(ONi2)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(ONi2)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(CH3)	106.0456	3.828	8	106.0456	14.654	8	106.3009	13.357	26	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(OZn2)(OC)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(CH3)	C(C[6]C[6]N[6])2(OZn2)(OC)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CC[6]OO){1|H<1>,2|C<3>}	O(CC[6]2O)(CH3)	106.5495	5.366	2	106.5495	28.796	2	106.3009	13.357	26	107.7078	8.795	73	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:4:2:	4:4:	C[6]-3:C[6a]-3:C[6a]-3:O-2:	C[6]-3:C-4:O[6]-2:	C-4:C-4:	C(C[6]C[6]O[6])(C[6a]C[6a]2)2(OC)	C[6](C[6]C[6]C)(CC[6a]2O)(O[6]C[6])	O(CC[6a]2C[6])(CCHH)	C(C[6]C[6]O[6])(C[6a]C[6a]2)2(OC)	C[6](C[6]C[6]C)(CC[6a]2O)(O[6]C[6]){1|C<4>,4|H<1>}	O(CC[6a]2C[6])(CCHH)	112.3310	0.000	1	112.3310	0.000	1	112.3310	0.000	1	108.7235	26.028	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	3:4:2:	4:4:	C[6a]-3:C[6a]-3:C[6]-3:O-2:	C[6]-3:C-4:C[6]-2:	C-4:C-4:	C(C[6a]C[6a]2)2(C[6]C[6]2)(OC)	C[6](C[6]C[6]H)(CC[6a]2O)(C[6]C[6])	O(CC[6a]2C[6])(CC[6]HH)	C(C[6a]C[6a]2)2(C[6]C[6]2)(OC)	C[6](C[6]C[6]H)(CC[6a]2O)(C[6]C[6]){1|C<3>,2|H<1>}	O(CC[6a]2C[6])(CC[6]HH)	105.1160	0.000	1	105.1160	0.000	1	105.1160	0.000	1	108.7235	26.028	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	4:3:3:	4:1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:C[6]-3:C[6]-3:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	C[6](CC[6a]C[6]O)(C[6]C[6]H)2	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	C[6](CC[6a]C[6]O)(C[6]C[6]H)2{1|C<3>}	O(CC[6a]C[6]2)(H)	110.6400	0.000	1	107.8215	15.888	2	107.8215	15.888	2	107.8339	4.978	18	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	4:3:3:	4:1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:C[6]-3:C[6]-3:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	C[6](CC[6a]C[6]O)(C[6]C[6]H)2	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)2(OH)	C[6](CC[6a]C[6]O)(C[6]C[6]H)2{1|H<1>,1|N<3>}	O(CC[6a]C[6]2)(H)	105.0030	0.000	1	107.8215	15.888	2	107.8215	15.888	2	107.8339	4.978	18	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	4:3:3:	4:1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:H-1:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H)	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]C[6]2)(H)	105.4255	0.245	2	107.6762	3.800	12	107.8355	4.582	16	107.8339	4.978	18	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	4:3:3:	4:1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:H-1:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H)	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Ag)(C[6]C[6]H){1|C<3>,2|H<1>}	O(CC[6a]C[6]2)(H)	108.1263	1.813	10	107.6762	3.800	12	107.8355	4.582	16	107.8339	4.978	18	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	4:3:3:	4:1:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:H-1:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Pd)(C[6]C[6]H)	O(CC[6a]C[6]2)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OH)	C[6](CC[6a]C[6]O)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	O(CC[6a]C[6]2)(H)	108.3135	2.928	4	108.3135	8.574	4	107.8355	4.582	16	107.8339	4.978	18	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	4:3:3:	4:4:	C[6]-3:C[6]-3:C[6a]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:C-4:	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H)	O(CC[6a]C[6]2)(CH3)	C(C[6]C[6]N[6])2(C[6a]C[6a]2)(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Cu)(C[6]C[6]H){1|H<1>,2|C<3>}	O(CC[6a]C[6]2)(CH3)	109.1565	0.392	2	109.1565	0.154	2	109.1565	0.154	2	108.0198	4.189	4	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:3:2:	4:3:3:	4:4:	C[6a]-3:C[6]-3:C[6]-3:O-2:	C-4:N[6]-3:C[6]-3:	C-4:C-4:	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Pt)(C[6]C[6]H)	O(CC[6a]C[6]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2(OC)	C[6](CC[6a]C[6]O)(N[6]C[6]Pt)(C[6]C[6]H){1|C<3>,2|H<1>}	O(CC[6a]C[6]2)(CC[6a]HH)	106.8830	2.691	2	106.8830	7.243	2	106.8830	7.243	2	108.0198	4.189	4	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CO)	O(CC[6]2C)(H)	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	O(CC[6]2C)(H)	108.4333	0.646	6	108.4333	0.418	6	108.2421	1.049	10	107.8148	2.999	60	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	O(CC[6]2C)(H)	C(C[6]C[6]N[6])2(CH3)(OH)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	O(CC[6]2C)(H)	107.9552	1.506	4	107.9552	2.269	4	108.2421	1.049	10	107.8148	2.999	60	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(OCd3)(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OCd3)(OH)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	106.1445	3.853	2	106.1445	14.846	2	107.6922	3.481	48	107.8148	2.999	60	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(OCo3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OCo3)(OH)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	108.1016	1.492	12	108.1016	2.226	12	107.6922	3.481	48	107.8148	2.999	60	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(OMn3)(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(OMn3)(OH)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	107.4321	1.711	8	107.4321	2.929	8	107.6922	3.481	48	107.8148	2.999	60	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:1:	C[6]-3:C[6]-3:O-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])2(ONi3)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO)	O(CC[6]2O)(H)	C(C[6]C[6]N[6])2(ONi3)(OH)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]OO){1|C<3>,2|H<1>}	O(CC[6]2O)(H)	107.7023	1.964	26	107.7023	3.857	26	107.6922	3.481	48	107.8148	2.999	60	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:1:	C[6a]-3:C[6]-3:C-4:O-2:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	C[6](C[6]C[6]H)2(CC[6a]CO)	O(CC[6a]C[6]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(CC[6a]HH)(OH)	C[6](C[6]C[6]H)2(CC[6a]CO){1|N<3>,2|H<1>}	O(CC[6a]C[6]C)(H)	108.6205	0.218	2	108.6205	0.048	2	108.6205	0.048	2	107.8148	2.999	60	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(CCHH)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO)	O(CC[6a]HH)(CC[6]2C)	C(C[6]C[6]N[6])2(CCHH)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	O(CC[6a]HH)(CC[6]2C)	109.3760	0.311	2	109.3760	0.097	2	109.1993	0.100	4	109.3384	13.051	11	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:4:	C[6]-3:C[6]-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])2(CH3)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO)	O(CC[6]2C)(CH3)	C(C[6]C[6]N[6])2(CH3)(OC)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CC[6]CO){1|H<1>,2|C<3>}	O(CC[6]2C)(CH3)	109.0225	0.278	2	109.0225	0.077	2	109.1993	0.100	4	109.3384	13.051	11	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:4:	C[6]-3:C[6a]-3:C-4:O-2:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)(OC)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6a]CO)	O(CC[6a]C[6]C)(CCHH)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)(OC)	C[6](C[6]C[6]H)(N[6]C[6]H)(CC[6a]CO){1|C<3>,2|H<1>}	O(CC[6a]C[6]C)(CCHH)	102.6855	1.034	2	102.6855	1.070	2	102.6855	1.070	2	109.3384	13.051	11	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:3:4:2:	3:3:4:	4:4:	C[6]-3:O-3:C-4:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(OPdC)(CH3)(OC)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCOO)	O(CC[6]CO)(CH3)	C(C[6]C[6]N[6])(OPdC)(CH3)(OC)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCOO){1|H<1>,2|C<3>}	O(CC[6]CO)(CH3)	112.1108	0.726	5	112.1108	0.527	5	112.1108	0.527	5	109.3384	13.051	11	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:2:4:	4:1:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-2:C-4:	C-4:H-1:	C(C[6]C[6]2)(CCHN)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6])(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CCHN)(OH)(H)	C[6](C[6]C[6]H)(C[6]C[6])(CCHO){1|C<3>,1|H<1>}	O(CC[6]CH)(H)	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CCHN)(OH)(H)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CCHN)(OH)(H)	C[6](C[6]C[6]H)2(CCHO){1|C<2>,2|H<1>}	O(CC[6]CH)(H)	113.8390	0.000	1	113.8390	0.000	1	111.0549	4.351	7	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CC[6]HN)(OH)(H)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6]HN)(OH)(H)	C[6](C[6]C[6]H)2(CCHO){1|N<3>,2|H<1>}	O(CC[6]CH)(H)	110.9630	1.925	2	110.9630	3.705	2	111.0549	4.351	7	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CC[6a]2O)(OH)(H)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CC[6a]2O)(OH)(H)	C[6](C[6]C[6]H)2(CCHO){1|C<3>,2|H<1>}	O(CC[6]CH)(H)	110.2390	0.000	1	110.2390	0.000	1	111.0549	4.351	7	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CH3)(OH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[5,6]H)(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(OH)(H)	C[6](C[6]C[6,6a]O)(C[6]C[5,6]H)(CCHO){3|C<3>}	O(CC[6]CH)(H)	109.1965	1.824	2	109.1965	3.326	2	111.0549	4.351	7	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CHHN)(OH)(H)	C[6](C[6]C[6]H)2(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]2)(CHHN)(OH)(H)	C[6](C[6]C[6]H)2(CCHO){1|C<3>,2|H<1>}	O(CC[6]CH)(H)	112.9870	0.000	1	112.9870	0.000	1	111.0549	4.351	7	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:C-4:O-2:H-1:	C[6]-3:N[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(CCCH)(OH)(H)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCHO)	O(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCCH)(OH)(H)	C[6](C[6]C[6]H)(N[6]C[6]O)(CCHO){1|C<3>,1|H<1>,1|O<2>}	O(CC[6]CH)(H)	109.9650	0.000	1	109.9650	0.000	1	109.9650	0.000	1	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:N-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(NCuCH)(OH)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NCuCH)(OH)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CHNO){1|H<1>,2|C<3>}	O(CC[6]HN)(H)	109.3470	0.000	1	109.3470	0.000	1	108.7197	2.667	3	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:N-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(NNiCH)(OH)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NNiCH)(OH)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHNO){1|H<1>,2|C<3>}	O(CC[6]HN)(H)	106.8660	0.000	1	106.8660	0.000	1	108.7197	2.667	3	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:N-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]N[6])(NZnCC)(OH)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(H)	C(C[6]C[6]N[6])(NZnCC)(OH)(H)	C[6](N[6]C[6]Zn)(C[6]C[6]H)(CHNO){1|C<3>,2|H<1>}	O(CC[6]HN)(H)	109.9460	0.000	1	109.9460	0.000	1	108.7197	2.667	3	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:1:	C[6]-3:P-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(PO3)(OH)(H)	C[6](C[6]C[6]H)2(CHOP)	O(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(OH)(H)	C[6](C[6]C[6]H)2(CHOP){1|N<3>,2|H<1>}	O(CC[6]HP)(H)	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	110.1815	4.138	12	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:3:	C[6]-3:C-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:N-3:	C(C[6]C[6]N[6])(CH3)(ON)(H)	C[6](N[6]C[6]Zn)(C[6]N[6]H)(CCHO)	O(CC[6]CH)(NCC)	C(C[6]C[6]N[6])(CH3)(ON)(H)	C[6](N[6]C[6]Zn)(C[6]N[6]H)(CCHO){1|Zn<6>,1|C<3>,1|H<1>}	O(CC[6]CH)(NCC)	102.0480	0.214	2	102.0480	0.046	2	102.0480	0.046	2	102.0480	0.046	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:4:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-3:C-4:	C-4:Si-4:	C(C[6]C[6]2)(CCHH)(OSi)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHO)	O(CC[6]CH)(SiC3)	C(C[6]C[6]2)(CCHH)(OSi)(H)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCHO){1|C<3>,1|O<2>,2|C<4>}	O(CC[6]CH)(SiC3)	108.9360	0.000	1	108.9360	0.000	1	108.9360	0.000	1	107.9267	1.021	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:4:	C[6]-3:C-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(CH3)(OC)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCHO)	O(CC[6]CH)(CH3)	C(C[6]C[6]N[6])(CH3)(OC)(H)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCHO){1|H<1>,2|C<3>}	O(CC[6]CH)(CH3)	108.4620	0.000	1	108.4620	0.000	1	108.4620	0.000	1	107.9267	1.021	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:4:	C[6]-3:C[5]-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(C[5]C[5]2Mn)(OC)(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[5]HO)	O(CC[5]C[6]H)(CCHH)	C(C[6]C[6]N[6])(C[5]C[5]2Mn)(OC)(H)	C[6](N[6]C[6]Mn)(C[6]C[6]H)(CC[5]HO){1|C<3>,2|H<1>}	O(CC[5]C[6]H)(CCHH)	106.4815	0.811	2	106.4815	0.658	2	106.4815	0.658	2	107.9267	1.021	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:4:	C[6]-3:N-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(NCoCH)(OC)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(CH3)	C(C[6]C[6]N[6])(NCoCH)(OC)(H)	C[6](N[6]C[6]Co)(C[6]C[6]H)(CHNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]HN)(CH3)	108.4340	0.000	1	108.4340	0.000	1	108.2632	0.185	4	107.9267	1.021	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:4:	C[6]-3:N-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(NCuCH)(OC)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(CCHH)	C(C[6]C[6]N[6])(NCuCH)(OC)(H)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CHNO){1|H<1>,2|C<3>}	O(CC[6]HN)(CCHH)	108.6530	0.000	1	108.6530	0.000	1	108.2632	0.185	4	107.9267	1.021	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:3:4:	4:4:	C[6]-3:N-4:O-2:H-1:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(NNiCH)(OC)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHNO)	O(CC[6]HN)(CH3)	C(C[6]C[6]N[6])(NNiCH)(OC)(H)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CHNO){1|C<3>,2|H<1>}	O(CC[6]HN)(CH3)	107.9830	0.465	2	107.9830	0.216	2	108.2632	0.185	4	107.9267	1.021	8	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	3:4:4:	4:4:	C[6]-3:C-4:O-2:H-1:	C[6]-3:C[6]-4:C-4:	C-4:Si-4:	C(C[6]C[6]2)(CCHH)(OSi)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CCHO)	O(CC[6]CH)(SiC3)	C(C[6]C[6]2)(CCHH)(OSi)(H)	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(CCHO){2|C<3>}	O(CC[6]CH)(SiC3)	109.8830	0.000	1	109.8830	0.000	1	109.8830	0.000	1	109.8830	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	4:3:4:	4:4:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCHO)	O(CC[6a]HH)(CC[6]CH)	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCHO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6a]HH)(CC[6]CH)	113.1890	0.000	1	113.1890	0.000	1	112.9884	1.838	5	112.9884	1.838	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	4:3:4:	4:4:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(CH3)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCHO){1|H<1>,1|O<1>,2|C<4>}	O(CC[6]CH)(CH3)	115.2740	0.000	1	115.2740	0.000	1	112.9884	1.838	5	112.9884	1.838	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	4:3:4:	4:4:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHO)	O(CC[6]CH)(CH3)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCHO){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]CH)(CH3)	112.0320	0.000	1	112.0320	0.000	1	112.9884	1.838	5	112.9884	1.838	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:1:	4:3:4:	4:4:	C[6]-3:C-4:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]2)(CC[6a]CH)(OC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHO)	O(CC[6]CH)(CH3)	C(C[6]C[6]2)(CC[6a]CH)(OC)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHO){1|C<4>,4|H<1>}	O(CC[6]CH)(CH3)	112.2235	0.036	2	112.2235	0.001	2	112.9884	1.838	5	112.9884	1.838	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:2:	3:3:4:	4:4:	C[6]-3:C-4:O-2:O-2:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(CH3)(OC)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CCOO)	O(CC[6]CO)(CH3)	C(C[6]C[6]N[6])(CH3)(OC)2	C[6](C[6]C[6]H)(N[6]C[6]H)(CCOO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]CO)(CH3)	107.0182	3.097	4	107.0182	9.589	4	107.0182	9.589	4	107.1987	7.249	6	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:2:2:	3:3:4:	4:4:	C[6]-3:C-4:O-2:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(CH3)(OC)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCOO)	O(CC[6]CO)(CH3)	C(C[6]C[6]N[6])(CH3)(OC)2	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCOO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]CO)(CH3)	107.5595	2.662	2	107.5595	7.088	2	107.5595	7.088	2	107.1987	7.249	6	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:3:2:	3:3:4:	4:1:	C[6]-3:C-4:C-3:O-2:	N[6]-3:N[6]-3:C-4:	C-4:H-1:	C(C[6]N[6]2)(CH3)(CNS)(OH)	C[6](N[6]C[6]H)2(CCCO)	O(CC[6]CC)(H)	C(C[6]N[6]2)(CH3)(CNS)(OH)	C[6](N[6]C[6]H)2(CCCO){1|C<4>,4|H<1>}	O(CC[6]CC)(H)	107.7600	0.000	1	107.7600	0.000	1	107.7600	0.000	1	107.7600	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:3:2:	3:3:4:	4:4:	C[6]-3:C-4:O-3:O-2:	N[6]-3:C[6]-3:C-4:	C-4:C-4:	C(C[6]C[6]N[6])(CCHH)(OCu2)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCOO)	O(CC[6]CO)(CH3)	C(C[6]C[6]N[6])(CCHH)(OCu2)(OC)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CCOO){1|C<3>,2|H<1>}	O(CC[6]CO)(CH3)	109.1680	0.000	1	109.1680	0.000	1	109.1680	0.000	1	109.1680	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:4:2:	3:3:4:	4:4:	C[6]-3:C-4:C-4:O-2:	N[6]-3:C[6]-3:C-4:	P-4:C-4:	C(C[6]C[6]N[6])(CH3)2(OP)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCCO)	O(PC[6a]2Ni)(CC[6]CC)	C(C[6]C[6]N[6])(CH3)2(OP)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCCO){1|C<3>,1|C<4>,1|H<1>}	O(PC[6a]2Ni)(CC[6]CC)	108.8210	0.000	1	108.3215	0.499	2	109.4518	1.557	5	109.4518	1.557	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:4:2:	3:3:4:	4:4:	C[6]-3:C-4:C-4:O-2:	N[6]-3:C[6]-3:C-4:	P-4:C-4:	C(C[6]C[6]N[6])(CH3)2(OP)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCCO)	O(PC[6a]2Ni)(CC[6]CC)	C(C[6]C[6]N[6])(CH3)2(OP)	C[6](N[6]C[6]Ni)(C[6]C[6]H)(CCCO){1|C<3>,2|H<1>}	O(PC[6a]2Ni)(CC[6]CC)	107.8220	0.000	1	108.3215	0.499	2	109.4518	1.557	5	109.4518	1.557	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:4:2:	3:3:4:	4:4:	C[6]-3:C-4:C-4:O-2:	N[6]-3:C[6]-3:C-4:	P-4:C-4:	C(C[6]C[6]N[6])(CH3)2(OP)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCCO)	O(PC[6a]2Pd)(CC[6]CC)	C(C[6]C[6]N[6])(CH3)2(OP)	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CCCO){1|C<3>,1|C<4>,1|H<1>}	O(PC[6a]2Pd)(CC[6]CC)	110.2053	0.857	3	110.2053	0.735	3	109.4518	1.557	5	109.4518	1.557	5	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:4:2:	3:4:4:	4:1:	C[6]-3:C-4:C-4:O-2:	C[6]-3:C[6]-4:C-4:	C-4:H-1:	C(C[6]C[6]2)(CHHO)(CH3)(OH)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(CCCO)	O(CC[6]CC)(H)	C(C[6]C[6]2)(CHHO)(CH3)(OH)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(CCCO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]CC)(H)	111.0800	0.000	1	111.0800	0.000	1	111.0800	0.000	1	111.0800	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:4:2:	4:3:4:	4:1:	C[6]-3:C-4:C-4:O-2:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	C[6](C[6]C[6]HH)(C[6]O[6]H)(CCCO)	O(CC[6]CC)(H)	C(C[6]C[6]2)(CC[6a]CH)(CF3)(OH)	C[6](C[6]C[6]HH)(C[6]O[6]H)(CCCO){1|C<4>,2|H<1>}	O(CC[6]CC)(H)	112.7810	0.000	1	112.7810	0.000	1	112.5657	0.035	3	112.5657	0.035	3	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	3:4:4:2:	4:3:4:	4:1:	C[6]-3:C-4:C-4:O-2:	C[6]-4:C[6]-3:C-4:	C-4:H-1:	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	C[6](C[6]C[6]HH)(C[6]O[6]H)(CCCO)	O(CC[6]CC)(H)	C(C[6]C[6]2)(CC[6a]HH)(CF3)(OH)	C[6](C[6]C[6]HH)(C[6]O[6]H)(CCCO){1|C<4>,2|H<1>}	O(CC[6]CC)(H)	112.4580	0.000	2	112.4580	0.000	2	112.5657	0.035	3	112.5657	0.035	3	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	4:3:2:1:	3:2:4:	4:1:	C[5]-4:C[6]-3:O-2:H-1:	C[6]-3:S[6]-2:C-4:	C-4:H-1:	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	C[6](C[6]S[6]C)(S[6]C[6])(CC[5]HO)	O(CC[5]C[6]H)(H)	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	C[6](C[6]S[6]C)(S[6]C[6])(CC[5]HO){1|C<4>,2|H<1>}	O(CC[5]C[6]H)(H)	109.8710	0.000	1	109.8710	0.000	1	109.8710	0.000	1	109.8710	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	4:3:2:1:	3:4:3:	4:1:	C[6,6]-4:C[6]-3:O-2:H-1:	C[6,6a]-3:C-4:C[6]-3:	C-4:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H)	O(CC[6,6]C[6]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H){1|H<1>,1|N<3>,2|C<3>}	O(CC[6,6]C[6]H)(H)	108.7100	0.000	1	109.9659	2.892	14	109.9659	2.892	14	109.9659	2.892	14	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	4:3:2:1:	3:4:3:	4:1:	C[6,6]-4:C[6]-3:O-2:H-1:	C[6,6a]-3:C-4:C[6]-3:	C-4:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H)	O(CC[6,6]C[6]H)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H){1|N<3>,2|C<3>,2|H<1>}	O(CC[6,6]C[6]H)(H)	110.0625	1.729	13	109.9659	2.892	14	109.9659	2.892	14	109.9659	2.892	14	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	4:3:2:1:	3:4:3:	4:4:	C[6,6]-4:C[6]-3:O-2:H-1:	C[6,6a]-3:C-4:C[6]-3:	C-4:Si-4:	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OSi)(H)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H)	O(CC[6,6]C[6]H)(SiC3)	C(C[6,6]C[6,6]N[3x6]H)(C[6]C[6,6a]C[6])(OSi)(H)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6,6]HO)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6,6]C[6]H)(SiC3)	111.2000	0.000	1	111.2000	0.000	1	111.2000	0.000	1	111.2000	0.000	1	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	4:3:2:1:	4:3:4:	4:4:	C[6]-4:C[6]-3:O-2:H-1:	C[6]-4:C[6]-3:C-4:	C-4:Si-4:	C(C[6]C[6]O[6]C)(C[6]C[6]2)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6]HO)	O(CC[6]2H)(SiC3)	C(C[6]C[6]O[6]C)(C[6]C[6]2)(OSi)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6]HO){1|C<4>,4|H<1>}	O(CC[6]2H)(SiC3)	110.4095	0.142	2	110.4095	0.020	2	110.4095	0.020	2	110.4095	0.020	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	5:3:2:1:	4:3:3:	4:1:	C[3x3,4,3x5,14x6]-5:C[6]-3:O-2:H-1:	C-4:N[6]-3:C[6]-3:	C-4:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(OH)(H)	C[6](CC[3x3,4,3x5,14x6]HO)(N[6]C[6]Pd)(C[6]C[6]H)	O(CC[3x3,4,3x5,14x6]C[6]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6]C[6]N[6])(OH)(H)	C[6](CC[3x3,4,3x5,14x6]HO)(N[6]C[6]Pd)(C[6]C[6]H){1|C<3>,2|H<1>}	O(CC[3x3,4,3x5,14x6]C[6]H)(H)	109.5955	0.070	2	109.5955	0.005	2	109.5955	0.005	2	109.5955	0.005	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	6:3:2:1:	4:3:3:	4:1:	C[3x3,3x5,12x6]-6:C[6]-3:O-2:H-1:	C-4:N[6]-3:C[6]-3:	C-4:H-1:	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[6]C[6]N[6])(OH)(H)	C[6](CC[3x3,3x5,12x6]HO)(N[6]C[6]Co)(C[6]C[6]H)	O(CC[3x3,3x5,12x6]C[6]H)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[6]C[6]N[6])(OH)(H)	C[6](CC[3x3,3x5,12x6]HO)(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,2|H<1>}	O(CC[3x3,3x5,12x6]C[6]H)(H)	109.1730	0.000	1	109.1730	0.000	1	109.1730	0.000	1	111.3120	9.151	2	109.4966	8.400	629	109.5102	8.365	635
490	762	893	0:SP3_SP2_SP3	C	C[6]	O	6:3:2:1:	4:3:3:	4:1:	C[5x3,5x5,20x6]-6:C[6]-3:O-2:H-1:	C-4:C[6]-3:C[6]-3:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[6](CC[5x3,5x5,20x6]HO)(C[6]C[6]H)(C[6]N[6]H)	O(CC[5x3,5x5,20x6]C[6]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6]C[6]2)(OH)(H)	C[6](CC[5x3,5x5,20x6]HO)(C[6]C[6]H)(C[6]N[6]H){1|Co<4>,1|C<3>,1|H<1>}	O(CC[5x3,5x5,20x6]C[6]H)(H)	113.4510	0.000	1	113.4510	0.000	1	113.4510	0.000	1	111.3120	9.151	2	109.4966	8.400	629	109.5102	8.365	635