542	818	822	5:SP2_SP2_SP3	N[5]	C[5]	As[3,5]	3:3:3:	3:3:1:	3:3:3:	As[3,5]-3:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[3]-3:As[3,5]-3:N[5]-3:	N[5](As[3,5]As[3,5]N[3])(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]As[3,5]C[6a])(C[5]As[3,5]H)(H)	As[3,5](N[3]As[3,5]C[6a])(As[3,5]C[5]N[3])(N[5]C[6a]C[5])	N[5](As[3,5]As[3,5]N[3])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,5|C<3>}	C[5](N[5]As[3,5]C[6a])(C[5]As[3,5]H)(H){1|N<3>,2|C<3>}	As[3,5](N[3]As[3,5]C[6a])(As[3,5]C[5]N[3])(N[5]C[6a]C[5]){2|H<1>,4|C<3>}	118.3420	0.000	1	118.3420	0.000	1	118.3420	0.000	1	118.3420	0.000	1	118.3420	0.000	1	118.3420	0.000	1
542	818	838	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:3:3:	3:3:3:	3:3:2:	C[5,5]-3:C[6a]-3:Ga[5]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:P-2:	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(Ga[5]N[5]P)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(PGa[6])	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(Ga[5]N[5]P){2|C<4>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|P<2>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(PGa[6]){6|C<3>}	108.1920	1.078	2	108.1920	1.161	2	108.1920	1.161	2	108.1920	1.161	2	108.1920	1.161	2	109.4480	0.996	7
542	818	838	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	3:3:3:	3:3:1:	3:3:3:	Ga[5]-3:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:Ge[4]-3:	N[5](Ga[5]Ge[4]N[5])(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]H)(H)	Ga[5](N[5]C[6a]C[5])2(Ge[4]N[4]2)	N[5](Ga[5]Ge[4]N[5])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,2|C<4>,2|N<3>,3|C<3>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]H)(H){1|Ge<3>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(Ge[4]N[4]2){2|H<1>,7|C<3>}	109.6495	0.190	2	109.6495	0.036	2	109.6495	0.036	2	109.6495	0.036	2	109.9504	0.099	5	109.4480	0.996	7
542	818	838	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	3:3:3:	3:3:4:	3:3:3:	Ga[5]-3:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:Ga[5]-3:	N[5](Ga[5]Ga[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)	Ga[5](N[5]C[6a]C[5])2(Ga[5]N[5]2)	N[5](Ga[5]Ga[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C){2|N<3>,3|C<3>,3|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3){1|Ga<3>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(Ga[5]N[5]2){2|C<4>,8|C<3>}	110.1510	0.173	3	110.1510	0.030	3	110.1510	0.030	3	110.1510	0.030	3	109.9504	0.099	5	109.4480	0.996	7
542	818	838	5:SP3_SP-NON_SP2	N[5]	C[5]	Ga[5]	3:3:3:	3:3:4:	3:3:3:	Ga[5]-3:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:Ga[5]-3:	N[5](Ga[5]Ga[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)	Ga[5](N[5]C[6a]C[5])2(Ga[5]N[5]2)	N[5](Ga[5]Ga[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C){2|N<3>,3|C<3>,3|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3){1|Ga<3>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(Ga[5]N[5]2){2|C<4>,8|C<3>}	109.1760	0.000	1	109.1760	0.000	1	109.1760	0.000	1	109.1760	0.000	1	109.1760	0.000	1	109.1760	0.000	1
542	818	846	0:SP2_SP2_SP2	N[5]	C[5]	C[4]	3:4:3:	3:2:1:	4:3:2:	C[4]-3:C[5]-4:C[5]-3:	N[5]-3:S[5]-2:S-1:	C[4]-4:N[5]-3:N[4]-2:	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]S[5]S)	C[5](N[5]C[4]C[5])(S[5]C[5])(S)	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4])	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]S[5]S){2|C<4>,3|H<1>}	C[5](N[5]C[4]C[5])(S[5]C[5])(S){1|N<2>,2|C<4>,3|H<1>}	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4]){1|C<3>,1|S<1>,1|S<2>,2|C<4>,2|H<1>}	124.1660	0.000	1	124.1660	0.000	1	124.1660	0.000	1	124.1660	0.000	1	124.3540	0.567	3	124.3540	0.567	3
542	818	846	0:SP2_SP2_SP2	N[5]	C[5]	C[4]	3:4:3:	3:3:1:	4:3:2:	C[4]-3:C[5]-4:C[5]-3:	N[5]-3:N[5]-3:O-1:	C[4]-4:N[5]-3:N[4]-2:	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]N[5]O)	C[5](N[5]C[6a]C[5])(N[5]C[4]C[5])(O)	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4])	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]N[5]O){1|C<3>,2|C<4>,3|H<1>}	C[5](N[5]C[6a]C[5])(N[5]C[4]C[5])(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4]){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	124.4480	1.039	2	124.4480	1.080	2	124.4480	1.080	2	124.4480	1.080	2	124.3540	0.567	3	124.3540	0.567	3
542	818	846	5:SP2_SP2_SP2	N[5]	C[5]	C[4,5]	3:3:4:	3:3:1:	3:3:2:	C[4,5]-3:C[5]-3:C-4:	C[5]-3:N[5]-3:H-1:	N[4,5]-3:N[5]-3:S[4]-2:	N[5](C[4,5]N[4,5]S[4])(C[5]C[5]H)(CC3)	C[5](C[5]N[4,5]H)(N[5]C[4,5]C)(H)	C[4,5](N[4,5]In[4]C[5])(N[5]C[5]C)(S[4]In[4])	N[5](C[4,5]N[4,5]S[4])(C[5]C[5]H)(CC3){1|In<5>,1|H<1>}	C[5](C[5]N[4,5]H)(N[5]C[4,5]C)(H){1|In<5>,1|S<2>}	C[4,5](N[4,5]In[4]C[5])(N[5]C[5]C)(S[4]In[4]){1|Cl<1>,2|H<1>,2|S<2>}	106.1660	2.727	2	106.1660	7.434	2	106.1660	7.434	2	106.1660	7.434	2	106.1660	7.434	2	106.1660	7.434	2
542	818	849	0:SP2_SP2_SP3	N[5]	C[5]	P[6]	4:3:3:	3:3:4:	3:3:2:2:	P[6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:N[6]-2:N[6]-2:	N[5](P[6]N[5]N[6]2)(N[5]C[5]Pd)(C[5]C[5]C)	C[5](N[5]N[5]P[6])(C[5]C[5]H)(CH3)	P[6](N[5]C[5]N[5])2(N[6]P[6])2	N[5](P[6]N[5]N[6]2)(N[5]C[5]Pd)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|P<4>}	C[5](N[5]N[5]P[6])(C[5]C[5]H)(CH3){1|Pd<4>,1|C<4>,1|N<3>,2|N<2>}	P[6](N[5]C[5]N[5])2(N[6]P[6])2{1|Pd<4>,1|N<2>,2|C<4>,4|C<3>,4|N<3>}	131.0860	0.000	1	131.0860	0.000	1	131.0860	0.000	1	131.0860	0.000	1	130.2793	0.727	3	130.2793	0.727	3
542	818	849	0:SP2_SP2_SP3	N[5]	C[5]	P[6]	4:3:3:	3:3:4:	3:3:3:2:	P[6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	N[5a]-3:N[5]-3:N[6]-3:N[6]-2:	N[5](P[6]N[5a]N[6]2)(N[5]C[5]Co)(C[5]C[5]C)	C[5](N[5]N[5]P[6])(C[5]C[5]H)(CH3)	P[6](N[5a]C[5a]N[5a])(N[5]C[5]N[5])(N[6]P[6]Co)(N[6]P[6])	N[5](P[6]N[5a]N[6]2)(N[5]C[5]Co)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|P<4>}	C[5](N[5]N[5]P[6])(C[5]C[5]H)(CH3){1|Co<5>,1|C<4>,1|N<2>,2|N<3>}	P[6](N[5a]C[5a]N[5a])(N[5]C[5]N[5])(N[6]P[6]Co)(N[6]P[6]){1|N<2>,2|C<4>,4|C<3>,4|N<3>}	129.8760	0.692	2	129.8760	0.478	2	129.8760	0.478	2	129.8760	0.478	2	130.2793	0.727	3	130.2793	0.727	3
542	818	852	5:SP2_SP2_SP3	N[5]	C[5]	P[3,5]	3:3:3:	3:3:1:	3:3:3:	P[3,5]-3:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[3]-3:P[3,5]-3:N[5]-3:	N[5](P[3,5]P[3,5]N[3])(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]P[3,5]C[6a])(C[5]P[3,5]H)(H)	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]C[5])	N[5](P[3,5]P[3,5]N[3])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,5|C<3>}	C[5](N[5]P[3,5]C[6a])(C[5]P[3,5]H)(H){1|N<3>,2|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]C[5]){2|H<1>,4|C<3>}	117.0470	0.000	1	117.0470	0.000	1	117.0470	0.000	1	117.0470	0.000	1	117.0470	0.000	1	117.0470	0.000	1
542	818	856	0:SP2_SP2_SP2	N[5]	C[5]	N[6,6]	3:3:3:	3:3:1:	3:3:3:	N[6,6]-3:C[5]-3:C[5]-3:	C[5,6a]-3:N[5]-3:O-1:	C[6,6]-3:C[6,6]-3:N[5]-3:	N[5](N[6,6]C[6,6]2)(C[5]C[5,6a]O)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[6,6]C[5])(O)	N[6,6](C[6,6]C[4,6,6]O)2(N[5]C[5]2)	N[5](N[6,6]C[6,6]2)(C[5]C[5,6a]O)2{2|C<3>,2|C<4>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[6,6]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[6,6](C[6,6]C[4,6,6]O)2(N[5]C[5]2){2|C<3>,2|O<1>,4|C<4>}	122.8365	0.664	4	122.8365	0.441	4	122.8365	0.441	4	122.8365	0.441	4	122.8365	0.441	4	122.9640	0.304	6
542	818	856	0:SP2_SP2_SP2	N[5]	C[5]	N[6]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:N[6]-3:	C[5,6a]-3:N[5]-3:O-1:	C[6]-3:C[6]-3:N[5]-3:	N[5](C[5]C[5,6a]O)2(N[6]C[6]2)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O)	N[6](C[6]C[6a]C[6])2(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(N[6]C[6]2){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O){1|H<1>,1|O<1>,4|C<3>}	N[6](C[6]C[6a]C[6])2(N[5]C[5]2){2|H<1>,2|O<1>,7|C<3>}	123.2190	0.045	2	123.2190	0.002	2	123.2190	0.002	2	123.2190	0.002	2	123.2190	0.002	2	122.9640	0.304	6
542	818	856	0:SP2_SP2_SP3	N[5,6]	C[5]	N[6]	3:3:3:	3:4:1:	4:3:1:	C[5,6]-3:N[6]-3:C[5]-3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:N[5,6]-3:H-1:	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O)	C[5](N[5,6]C[5,6]N[6])(C[5]S[5]HH)(O)	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O){1|C<4>,1|N<3>,3|H<1>}	C[5](N[5,6]C[5,6]N[6])(C[5]S[5]HH)(O){1|C<4>,1|H<1>,1|N<2>}	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	121.0590	0.000	1	121.0590	0.000	1	121.0590	0.000	1	121.0590	0.000	1	121.8352	1.943	6	122.3640	4.322	8
542	818	856	0:SP2_SP2_SP3	N[5,6]	C[5]	N[6]	3:3:3:	4:3:1:	4:3:1:	C[5,6]-3:C[5]-3:N[6]-3:	C[5,5]-4:N[5,6]-3:O-1:	C[5,6]-4:N[5,6]-3:H-1:	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O)	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|C<3>,1|N<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O){1|N<2>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5,6]C[5,6]C[5])(H){1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,4|C<3>}	121.9660	0.208	2	121.9660	0.043	2	121.3795	0.510	4	121.3795	0.510	4	121.8352	1.943	6	122.3640	4.322	8
542	818	856	0:SP2_SP2_SP3	N[5,6]	C[5]	N[6]	3:3:3:	4:3:1:	4:3:1:	C[5,6]-3:C[5]-3:N[6]-3:	C[5,5]-4:N[5,6]-3:O-1:	C[5,6]-4:N[5,6]-3:H-1:	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O)	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|H<1>,1|N<3>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O){1|N<2>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	120.7930	0.332	2	120.7930	0.110	2	121.3795	0.510	4	121.3795	0.510	4	121.8352	1.943	6	122.3640	4.322	8
542	818	856	0:SP2_SP2_SP3	N[5,6]	C[5]	N[6]	4:3:3:	3:2:2:	3:4:1:	C[5,6]-4:C[5]-3:N[6]-3:	N[5,6]-3:O[5]-2:N-2:	N[5,6]-3:C[6]-4:H-1:	N[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]N)(N[6]C[6]H)	C[5](N[5,6]C[5,6]N[6])(O[5]C[5])(NC[6a])	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]N)(N[6]C[6]H){1|C<3>,1|C<4>,4|H<1>}	C[5](N[5,6]C[5,6]N[6])(O[5]C[5])(NC[6a]){1|C<3>,1|C<4>,4|H<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	124.4340	0.000	1	124.4340	0.000	1	124.4340	0.000	1	124.4340	0.000	1	121.8352	1.943	6	122.3640	4.322	8
542	818	856	0:SP2_SP2_SP3	N[5]	C[5]	N[6]	3:3:3:	3:3:1:	4:4:3:	C[5]-3:C[5]-3:N[6]-3:	C[5,6a]-3:N[5]-3:O-1:	C[6]-4:C[6]-4:N[5]-3:	N[5](C[5]C[5,6a]O)2(N[6]C[6]2)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O)	N[6](C[6]C[6]HH)2(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(N[5]C[5]2){1|N<3>,2|C<3>,2|O<1>,4|H<1>}	123.9505	3.719	2	123.9505	13.829	2	123.9505	13.829	2	123.9505	13.829	2	123.9505	13.829	2	122.3640	4.322	8
542	818	856	0:SP3_SP2_SP2	N[5,6]	C[5]	N[6]	4:3:3:	3:3:1:	3:4:3:	C[5,6]-4:C[5]-3:N[6]-3:	N[5,6]-3:N[5]-3:O-1:	N[5,6]-3:C[6]-4:C-3:	N[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(N[6]C[6]C)	C[5](N[5,6]C[5,6]N[6])(N[5]C[6a]C[5])(O)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO)	N[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(N[6]C[6]C){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](N[5,6]C[5,6]N[6])(N[5]C[6a]C[5])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	119.3790	0.000	1	119.3790	0.000	1	119.3790	0.000	1	119.3790	0.000	1	119.3790	0.000	1	119.3790	0.000	1
542	818	856	0:SP3_SP2_SP3	N[5,6]	C[5]	N[6]	4:3:3:	3:3:2:	3:4:4:	C[5,6]-4:C[5]-3:N[6]-3:	N[5,6]-3:N[5]-3:N-2:	N[5,6]-3:C[6]-4:C-4:	N[5,6](C[5,6]C[5]C[6]2)(C[5]N[5]N)(N[6]C[6]C)	C[5](N[5,6]C[5,6]N[6])(N[5]C[5]C)(NC)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)	N[5,6](C[5,6]C[5]C[6]2)(C[5]N[5]N)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](N[5,6]C[5,6]N[6])(N[5]C[5]C)(NC){1|C<3>,1|O<1>,3|C<4>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1
542	818	856	6:SP2_SP2_SP3	N[5,6]	C[5,6]	N[6]	3:3:3:	3:2:2:	4:3:1:	C[5,6]-3:C[5]-3:N[6]-3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-4:N[5,6]-3:H-1:	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|C<3>,1|N<3>,3|C<4>}	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,3|C<4>}	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5,6]C[5,6]C[5])(H){1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,4|C<3>}	117.8535	0.087	2	117.8535	0.008	2	119.7116	2.959	5	119.8143	2.431	6	119.8143	2.431	6	119.8143	2.431	6
542	818	856	6:SP2_SP2_SP3	N[5,6]	C[5,6]	N[6]	3:3:3:	3:2:2:	4:3:1:	C[5,6]-3:C[5]-3:N[6]-3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-4:N[5,6]-3:H-1:	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|H<1>,1|N<3>,3|C<4>}	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5]){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	120.9503	0.401	3	120.9503	0.161	3	119.7116	2.959	5	119.8143	2.431	6	119.8143	2.431	6	119.8143	2.431	6
542	818	856	6:SP2_SP2_SP3	N[5,6]	C[5,6]	N[6]	3:3:3:	3:2:2:	4:3:1:	C[5,6]-3:N[6]-3:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-4:N[5,6]-3:H-1:	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O)	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5])	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O){1|C<4>,1|N<3>,3|H<1>}	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5]){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	120.3280	0.000	1	120.3280	0.000	1	120.3280	0.000	1	119.8143	2.431	6	119.8143	2.431	6	119.8143	2.431	6
542	818	863	0:SP2_SP2_SP2	N[5]	C[5,6]	O	3:4:1:	3:4:3:	3:	C[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:N[5]-3:	N[5]-3:	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]O)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]O){1|C<4>,3|C<3>,6|H<1>}	O(N[5]C[5,6]C[5])	129.2140	0.000	1	129.2140	0.000	1	129.2140	0.000	1	129.2140	0.000	1	128.6975	0.534	2	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5,6]	O	3:4:1:	4:4:3:	3:	C[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:N[5]-3:	N[5]-3:	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]O)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(O){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]O){2|C<4>,7|H<1>}	O(N[5]C[5,6]C[5])	128.1810	0.000	1	128.1810	0.000	1	128.1810	0.000	1	128.1810	0.000	1	128.6975	0.534	2	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	2:3:1:	4:3:3:	3:	O[5]-2:C[5]-3:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](O[5]C[5,5])(C[5]C[5]C)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](O[5]C[5,5])(C[5]C[5]C)(O){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO){4|C<3>}	O(N[5]C[5]O[5])	134.5945	0.101	2	134.5945	0.010	2	134.5945	0.010	2	134.5945	0.010	2	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:1:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:Br-1:	N[5]-3:	N[5](C[5]C[5]Br)(O[5]N[5])(O)	C[5](C[5]N[5]Br)(N[5]O[5]O)(Br)	O(N[5]C[5]O[5])	N[5](C[5]C[5]Br)(O[5]N[5])(O){1|Br<1>}	C[5](C[5]N[5]Br)(N[5]O[5]O)(Br)	O(N[5]C[5]O[5])	135.4800	0.000	1	135.4800	0.000	1	135.2920	0.071	2	133.1112	17.710	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:1:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:Br-1:	N[5]-3:	N[5](C[5]C[5]Br)(O[5]N[5])(O)	C[5](C[5]N[5]O)(N[5]O[5]O)(Br)	O(N[5]C[5]O[5])	N[5](C[5]C[5]Br)(O[5]N[5])(O){1|O<2>}	C[5](C[5]N[5]O)(N[5]O[5]O)(Br)	O(N[5]C[5]O[5])	135.1040	0.000	1	135.1040	0.000	1	135.2920	0.071	2	133.1112	17.710	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:1:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:Cl-1:	N[5]-3:	N[5](C[5]C[5]Cl)(O[5]N[5])(O)	C[5](C[5]N[5]O)(N[5]O[5]O)(Cl)	O(N[5]C[5]O[5])	N[5](C[5]C[5]Cl)(O[5]N[5])(O){1|O<2>}	C[5](C[5]N[5]O)(N[5]O[5]O)(Cl)	O(N[5]C[5]O[5])	134.6790	0.366	2	134.6790	0.134	2	134.6790	0.134	2	133.1112	17.710	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:1:	3:	C[5]-3:Se[5]-2:O-1:	C[5,6a]-3:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5,6a]H)(Se[5]C[5,6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]O)(H)	O(N[5]Se[5]C[5])	N[5](C[5]C[5,6a]H)(Se[5]C[5,6a])(O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]O)(H){1|H<1>,2|C<3>}	O(N[5]Se[5]C[5])	125.6140	0.000	1	125.6140	0.000	1	125.6140	0.000	1	133.1112	17.710	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:2:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:C-2:	N[5]-3:	N[5](C[5]C[5]C)(O[5]N[5])(O)	C[5](C[5]C[5a]N[5])(N[5]O[5]O)(CN)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C[5](C[5]C[5a]N[5])(N[5]O[5]O)(CN){1|N<2>,1|O<2>}	O(N[5]C[5]O[5])	135.8050	0.000	1	135.8050	0.000	1	135.8050	0.000	1	135.6890	0.027	2	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:2:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:N-2:	N[5]-3:	N[5](C[5]C[5]N)(O[5]N[5])(O)	C[5](C[5]C[5]N[5])(N[5]O[5]O)(NN)	O(N[5]C[5]O[5])	N[5](C[5]C[5]N)(O[5]N[5])(O){1|C<3>}	C[5](C[5]C[5]N[5])(N[5]O[5]O)(NN){1|C<3>,1|N<2>}	O(N[5]C[5]O[5])	135.5730	0.000	1	135.5730	0.000	1	135.5730	0.000	1	135.6890	0.027	2	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:N[5]-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(N[5]O[5])(O)	C[5](C[6a]C[6a]2)(C[5]O[5]N)(N[5]N[5]O)	O(N[5]C[5]N[5])	N[5](C[5]C[6a]C[5])(N[5]O[5])(O){1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]N)(N[5]N[5]O){2|C<3>,2|H<1>}	O(N[5]C[5]N[5])	125.8600	0.000	1	125.8600	0.000	1	125.8600	0.000	1	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]2)(O[5]N[5])(O)	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]2)(O[5]N[5])(O){1|C<3>,1|N<2>,1|N<3>}	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5]O){1|C<3>,1|N<3>,1|O<2>}	O(N[5]C[5]O[5])	133.9070	0.000	1	133.8060	0.356	4	134.9304	1.627	9	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]2)(O[5]N[5])(O)	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]2)(O[5]N[5])(O){1|C<3>,2|N<3>}	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5]O){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	O(N[5]C[5]O[5])	132.9780	0.000	1	133.8060	0.356	4	134.9304	1.627	9	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]2)(O[5]N[5])(O)	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]2)(O[5]N[5])(O){1|C<3>,2|N<3>}	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5]O){1|N<2>,1|N<3>,1|O<1>,1|O<2>}	O(N[5]C[5]O[5])	134.1695	0.329	2	133.8060	0.356	4	134.9304	1.627	9	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]2)(O[5]N[5])(O)	C[5](C[5]C[5]N[5])2(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]2)(O[5]N[5])(O){1|N<2>,2|C<3>}	C[5](C[5]C[5]N[5])2(N[5]O[5]O){1|N<2>,1|N<3>,1|O<2>,2|C<3>}	O(N[5]C[5]O[5])	136.2935	0.552	2	135.6690	1.322	3	134.9304	1.627	9	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]2)(O[5]N[5])(O)	C[5](C[5]C[5]N[5])2(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]2)(O[5]N[5])(O){1|N<3>,2|C<3>}	C[5](C[5]C[5]N[5])2(N[5]O[5]O){1|C<3>,1|N<2>,1|O<1>,1|O<2>,2|N<3>}	O(N[5]C[5]O[5])	134.4200	0.000	1	135.6690	1.322	3	134.9304	1.627	9	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]2)(O[5]N[5])(O)	C[5](C[5]C[5a]N[5])(C[5]N[5]2)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]2)(O[5]N[5])(O){1|C<3>,2|N<2>}	C[5](C[5]C[5a]N[5])(C[5]N[5]2)(N[5]O[5]O){4|N<2>}	O(N[5]C[5]O[5])	136.0070	0.000	1	136.0070	0.000	1	134.9304	1.627	9	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]2)(O[5]N[5])(O)	C[5](C[5]N[5]2)(C[5]N[5]C)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]2)(O[5]N[5])(O){1|C<3>,2|N<2>}	C[5](C[5]N[5]2)(C[5]N[5]C)(N[5]O[5]O){2|N<2>}	O(N[5]C[5]O[5])	136.1360	0.000	1	136.1360	0.000	1	134.9304	1.627	9	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5a]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]C[5])(O[5]N[5])(O)	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5a]C[5])(O[5]N[5])(O){1|C<3>,1|N<2>,1|N<3>}	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O){1|C<3>,1|H<1>,1|N<3>,2|N<2>}	O(N[5]C[5]O[5])	135.3105	0.407	2	134.8335	0.359	4	135.1780	0.509	7	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5a]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]C[5])(O[5]N[5])(O)	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5a]C[5])(O[5]N[5])(O){1|C<3>,1|N<2>,1|N<3>}	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O){1|C<3>,1|H<1>,3|N<2>}	O(N[5]C[5]O[5])	134.3565	0.042	2	134.8335	0.359	4	135.1780	0.509	7	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[5a]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]C[5])(O[5]N[5])(O)	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5a]C[5])(O[5]N[5])(O){1|C<3>,1|N<2>,1|N<3>}	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5]O){1|N<3>,1|O<1>,3|N<2>}	O(N[5]C[5]O[5])	135.6373	0.659	3	135.6373	0.434	3	135.1780	0.509	7	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[6a]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(O[5]N[5])(O)	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[6a]C[5])(O[5]N[5])(O){3|C<3>}	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(N[5]O[5]O){1|N<2>,2|H<1>,3|C<3>}	O(N[5]C[5]O[5])	136.6070	1.555	3	136.6070	2.418	3	136.0365	2.914	4	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[6a]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(O[5]N[5])(O)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[6a]C[5])(O[5]N[5])(O){3|C<3>}	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]O[5]O){2|H<1>,4|C<3>}	O(N[5]C[5]O[5])	134.3250	0.000	1	134.3250	0.000	1	136.0365	2.914	4	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]N[5])(O)	C[5](C[5]N[5]C)(N[5]O[5]O)(CClN)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C[5](C[5]N[5]C)(N[5]O[5]O)(CClN)	O(N[5]C[5]O[5])	135.8000	0.000	1	135.8000	0.000	1	135.8865	0.015	2	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]N[5])(O)	C[5](C[5]N[5]C)(N[5]O[5]O)(CNN)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C[5](C[5]N[5]C)(N[5]O[5]O)(CNN)	O(N[5]C[5]O[5])	135.9730	0.000	1	135.9730	0.000	1	135.8865	0.015	2	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]C[5])(O[5]N[5])(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5a]C[5])(O[5]N[5])(O){1|N<2>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5]O){1|C<3>,1|N<3>,1|O<2>,2|N<2>}	O(N[5]C[5]O[5])	135.6215	1.003	2	135.7670	0.567	3	135.8750	0.338	5	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]C[5])(O[5]N[5])(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5a]C[5])(O[5]N[5])(O){1|N<2>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5]O){1|C<3>,2|N<2>,2|O<2>}	O(N[5]C[5]O[5])	136.0580	0.000	1	135.7670	0.567	3	135.8750	0.338	5	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]C[5])(O[5]N[5])(O)	C[5](C[5a]N[5a]2)(C[5]N[5]N)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5a]C[5])(O[5]N[5])(O){1|N<3>,2|N<2>}	C[5](C[5a]N[5a]2)(C[5]N[5]N)(N[5]O[5]O){1|C<3>,1|O<2>}	O(N[5]C[5]O[5])	136.0370	0.359	2	136.0370	0.129	2	135.8750	0.338	5	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(O[5]N[5])(O)	C[5](C[6a]C[6,6a]N[6a])(C[5]C[6a]N[5])(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[6a]C[5])(O[5]N[5])(O){1|N<2>,2|C<3>}	C[5](C[6a]C[6,6a]N[6a])(C[5]C[6a]N[5])(N[5]O[5]O){1|C<4>,4|C<3>}	O(N[5]C[5]O[5])	134.7780	0.000	1	134.7780	0.000	1	135.3047	0.218	3	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(O[5]N[5])(O)	C[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[6a]C[5])(O[5]N[5])(O){1|C<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]O[5]O){2|C<3>,2|H<1>}	O(N[5]C[5]O[5])	135.6690	0.000	1	135.6690	0.000	1	135.3047	0.218	3	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(O[5]N[5])(O)	C[5](C[6a]C[6a]2)(C[5]N[5]Cl)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[6a]C[5])(O[5]N[5])(O){1|Cl<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]Cl)(N[5]O[5]O){2|C<3>,2|H<1>}	O(N[5]C[5]O[5])	135.4670	0.000	1	135.4670	0.000	1	135.3047	0.218	3	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:3:	3:	C[5]-3:O[5]-2:O-1:	N[5]-3:C[6a]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(O[5]N[5])(O)	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[6a]N[5])(O[5]N[5])(O){3|C<3>}	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(N[5]O[5]O){1|N<2>,2|H<1>,3|C<3>}	O(N[5]C[5]O[5])	134.7990	0.000	1	134.7990	0.000	1	134.7990	0.000	1	135.0777	3.879	32	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5,6a]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5,6a]C)(O[5]C[5,6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]O[5]O)(CC[6a]HH)	O(N[5]C[5]O[5])	N[5](C[5]C[5,6a]C)(O[5]C[5,6a])(O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]O[5]O)(CC[6a]HH){1|H<1>,2|C<3>}	O(N[5]C[5]O[5])	134.2290	0.000	1	134.2290	0.000	1	134.2290	0.000	1	134.6508	1.067	14	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[5]C)(N[5]O[5]O)(CH3)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]O[5]O)(CH3){2|H<1>}	O(N[5]C[5]O[5])	131.7720	0.000	1	131.7720	0.000	1	134.6832	1.140	13	134.6508	1.067	14	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(O[5]N[5])(O)	C[5](C[5]C[5a]N[5])(N[5]O[5]O)(CH3)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C[5](C[5]C[5a]N[5])(N[5]O[5]O)(CH3){2|N<2>}	O(N[5]C[5]O[5])	134.8760	0.000	1	134.8760	0.000	1	134.6832	1.140	13	134.6508	1.067	14	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(O[5]N[5])(O)	C[5](C[5]C[6a]N[5])(N[5]O[5]O)(CN[6]HH)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C[5](C[5]C[6a]N[5])(N[5]O[5]O)(CN[6]HH){2|C<3>}	O(N[5]C[5]O[5])	134.3900	0.000	1	134.3900	0.000	1	134.6832	1.140	13	134.6508	1.067	14	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	3:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(O[5]N[5])(O)	C[5](C[5]N[5]C)(N[5]O[5]O)(CH3)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C[5](C[5]N[5]C)(N[5]O[5]O)(CH3)	O(N[5]C[5]O[5])	134.9844	0.681	10	134.9844	0.463	10	134.6832	1.140	13	134.6508	1.067	14	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[3x6]-4:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[3x6]C[5])(O[5]N[5])(O)	C[5](C[3x6]C[6,6]3)(C[5]N[5]Br)(N[5]O[5]O)	O(N[5]C[5]O[5])	N[5](C[5]C[3x6]C[5])(O[5]N[5])(O){1|Br<1>,3|C<4>}	C[5](C[3x6]C[6,6]3)(C[5]N[5]Br)(N[5]O[5]O){3|C<4>,6|H<1>}	O(N[5]C[5]O[5])	135.4540	0.000	1	135.4540	0.000	1	135.4540	0.000	1	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5,5]C)(O[5]C[5,5])(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](C[5]C[5,5]C)(O[5]C[5,5])(O){1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO){4|C<3>}	O(N[5]C[5]O[5])	134.9430	0.000	1	134.9430	0.000	1	134.9430	0.000	1	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5,6]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5,6]C)(O[5]C[5,6])(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](C[5]C[5,6]C)(O[5]C[5,6])(O){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO){1|C<4>,2|H<1>,2|O<2>}	O(N[5]C[5]O[5])	133.7490	0.000	1	133.7490	0.000	1	133.7490	0.000	1	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C){1|C<3>,1|H<1>}	O(N[5]C[5]O[5])	133.7040	0.000	1	133.7040	0.000	1	134.5356	1.142	8	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|C<3>,1|H<1>}	O(N[5]C[5]O[5])	133.7870	0.000	1	134.3485	0.631	2	134.5356	1.142	8	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|H<1>,1|N<3>}	O(N[5]C[5]O[5])	134.9100	0.000	1	134.3485	0.631	2	134.5356	1.142	8	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O){1|H<1>,3|C<3>}	O(N[5]C[5]O[5])	133.7890	0.000	1	133.7890	0.000	1	134.5356	1.142	8	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|F<1>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|F<1>,1|H<1>,2|C<3>}	O(N[5]C[5]O[5])	136.1340	0.392	2	135.0238	1.696	4	134.5356	1.142	8	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|C<4>,3|C<3>}	O(N[5]C[5]O[5])	133.8620	0.000	1	135.0238	1.696	4	134.5356	1.142	8	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:3:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|H<1>,3|C<3>}	O(N[5]C[5]O[5])	133.9650	0.000	1	135.0238	1.696	4	134.5356	1.142	8	134.5846	0.959	11	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5,5,6]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6])(O)	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(N[5]O[5]O)(CH3)	O(N[5]C[5]O[5])	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6])(O){1|O<2>,3|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5]C[6])(N[5]O[5]O)(CH3){1|C<3>,1|C<4>,3|H<1>,3|O<2>}	O(N[5]C[5]O[5])	135.1340	0.000	2	135.1340	0.000	2	135.1340	0.000	2	133.7766	1.053	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[5]CH)(N[5]O[5]O)(CCHH)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]O[5]O)(CCHH){1|C<3>,1|H<1>}	O(N[5]C[5]O[5])	133.1060	0.214	4	133.1060	0.046	4	133.3242	0.492	6	133.7766	1.053	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CCHO)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CCHO){4|C<3>}	O(N[5]C[5]O[5])	134.6960	0.000	1	134.6960	0.000	1	133.3242	0.492	6	133.7766	1.053	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:2:1:	4:3:4:	3:	C[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(O[5]C[5])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CHHO)	O(N[5]C[5]O[5])	N[5](C[5]C[5]C)(O[5]C[5])(O){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CHHO){1|H<1>,3|C<3>}	O(N[5]C[5]O[5])	132.8250	0.000	1	132.8250	0.000	1	133.3242	0.492	6	133.7766	1.053	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:2:4:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:S[5]-2:C-4:	N[5]-3:	N[5](C[5]C[5]C)(C[5]S[5]C)(O)	C[5](N[5]C[5]O)(S[5]C[5])(CH3)	O(N[5]C[5]2)	N[5](C[5]C[5]C)(C[5]S[5]C)(O){1|C<3>}	C[5](N[5]C[5]O)(S[5]C[5])(CH3){1|C<3>,1|C<4>}	O(N[5]C[5]2)	121.7590	0.000	1	121.7590	0.000	1	121.7590	0.000	1	121.7590	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:C[5]-3:O-1:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5,6a]O)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)	123.5835	0.846	2	123.5835	0.716	2	123.5835	0.716	2	124.5955	1.582	6	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:C[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(O)	C[5](C[5]N[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]H)(C[5]N[5]H)(O){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]O)(H){1|C<4>,1|H<1>}	O(N[5]C[5]2)	124.1245	0.269	2	124.1245	0.073	2	124.1245	0.073	2	124.5955	1.582	6	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(O)	C[5](N[5]C[5]C)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]H)(C[5]N[5]H)(O){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]O)(H){2|H<1>}	O(N[5]C[5]2)	126.0785	0.480	2	126.0785	0.231	2	126.0785	0.231	2	124.5955	1.582	6	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:2:	3:	C[5]-3:C[5]-3:O-1:	C[5a]-3:N[5]-3:S[5]-2:	N[5]-3:	N[5](C[5]C[5a]S[5])(C[5]C[5]C)(O)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)(S[5]C[5])	O(N[5]C[5]2)	N[5](C[5]C[5a]S[5])(C[5]C[5]C)(O){1|C<3>,1|N<2>,1|S<2>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)(S[5]C[5]){1|C<4>,3|C<3>}	O(N[5]C[5]2)	122.9990	0.000	1	122.9990	0.000	1	122.9990	0.000	1	122.9990	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:C[5]-3:O-1:	C[5]-3:N[5]-3:C[6a]-3:	N[5]-3:	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(O)	C[5](C[5]N[5,6a]C[6a])(N[5]C[5,6a]O)(C[6a]C[6a]2)	O(N[5]C[5,6a]C[5])	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(O){1|H<1>,5|C<3>}	C[5](C[5]N[5,6a]C[6a])(N[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(N[5]C[5,6a]C[5])	126.6990	0.000	1	126.6990	0.000	1	126.6990	0.000	1	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C[6a]-3:	N[5]-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O)	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2)	O(N[5]C[5,6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O){1|H<1>,1|O<1>,4|C<3>}	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2){1|Cl<1>,1|F<1>,4|C<3>}	O(N[5]C[5,6a]C[5])	126.2630	0.205	2	126.2489	0.150	12	126.2489	0.150	12	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C[6a]-3:	N[5]-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O)	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2)	O(N[5]C[5,6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O){1|H<1>,1|O<1>,4|C<3>}	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2){2|Cl<1>,4|C<3>}	O(N[5]C[5,6a]C[5])	126.1063	0.513	4	126.2489	0.150	12	126.2489	0.150	12	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C[6a]-3:	N[5]-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O)	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2)	O(N[5]C[5,6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O){1|H<1>,1|O<1>,4|C<3>}	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2){2|F<1>,4|C<3>}	O(N[5]C[5,6a]C[5])	126.1470	0.256	4	126.2489	0.150	12	126.2489	0.150	12	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:C[5]-3:O-1:	N[5]-3:N[5]-3:C[6a]-3:	N[5]-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O)	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2)	O(N[5]C[5,6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(O){1|H<1>,1|O<1>,4|C<3>}	C[5](N[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(N[5]C[5,6a]C[5])	126.7240	0.221	2	126.2489	0.150	12	126.2489	0.150	12	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<3>,2|H<1>,3|C<4>}	O(N[5]C[5]2)	129.2890	0.000	1	129.2890	0.000	1	129.2890	0.000	1	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]C)(N[5]O[5]C)(O)	C[5](C[5]O[5]O)(N[5]N[5]O)(COO)	O(N[5]C[5]N[5])	N[5](C[5]C[5]C)(N[5]O[5]C)(O){1|O<1>}	C[5](C[5]O[5]O)(N[5]N[5]O)(COO){1|C<4>}	O(N[5]C[5]N[5])	132.8970	0.000	1	132.8970	0.000	1	132.8970	0.000	1	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]N[5]O)	O(N[5]C[5]N[5])	N[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(O){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]N[5]O){3|C<3>,3|H<1>}	O(N[5]C[5]N[5])	127.5860	0.000	2	127.5860	0.000	2	127.5860	0.000	2	127.0026	3.076	17	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:C[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]C)(C[5]S[5]C)(O)	C[5](C[5]S[5]C)(N[5]C[5]O)(CH3)	O(N[5]C[5]2)	N[5](C[5]C[5]C)(C[5]S[5]C)(O){1|C<3>}	C[5](C[5]S[5]C)(N[5]C[5]O)(CH3){1|C<4>}	O(N[5]C[5]2)	123.4720	0.000	1	123.4720	0.000	1	122.9755	0.493	2	122.9755	0.493	2	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:C[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5a]S[5])(C[5]C[5]C)(O)	C[5](C[5]C[6a]S[5])(N[5]C[5]O)(CH3)	O(N[5]C[5]2)	N[5](C[5]C[5a]S[5])(C[5]C[5]C)(O){1|C<3>,1|N<2>,1|S<2>}	C[5](C[5]C[6a]S[5])(N[5]C[5]O)(CH3){3|C<3>}	O(N[5]C[5]2)	122.4790	0.000	1	122.4790	0.000	1	122.9755	0.493	2	122.9755	0.493	2	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:C[5]-3:O-1:	C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(O)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]O)(H)	O(N[5]C[5,6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(O){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]O)(H){2|C<3>}	O(N[5]C[5,6a]C[5])	128.7610	0.000	1	128.7610	0.000	1	128.7610	0.000	1	124.9440	11.114	3	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:C[5]-3:O-1:	C[5]-4:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]O)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)	N[5](C[5]C[5]O)2(O){1|P<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|O<1>,1|P<4>}	O(N[5]C[5]2)	122.6030	0.000	1	122.6030	0.000	1	123.0355	0.374	2	124.9440	11.114	3	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:C[5]-3:O-1:	C[5]-4:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]O)2(O)	C[5](C[5]C[5]HP)(N[5]C[5]O)(O)	O(N[5]C[5]2)	N[5](C[5]C[5]O)2(O){1|P<4>,3|H<1>}	C[5](C[5]C[5]HP)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)	123.4680	0.000	1	123.4680	0.000	1	123.0355	0.374	2	124.9440	11.114	3	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:C[5]-3:O-1:	C[5]-4:N[5]-3:C[6a]-3:	N[5]-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]O)(C[6a]C[6a]2)	O(N[5]C[5,6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(N[5]C[5,6a]C[5])	128.4520	0.604	2	128.4520	0.365	2	128.4520	0.365	2	128.4520	0.365	2	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3){1|C<3>,1|O<1>}	O(N[5]C[5]2)	117.0690	0.000	1	117.0690	0.000	1	117.0690	0.000	1	117.0690	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:2:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-2:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]2)(N[5]C[5]O)(N[5]C[5])	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>}	C[5](C[5a]C[5a]2)(N[5]C[5]O)(N[5]C[5]){1|N<2>,1|N<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	125.6950	0.000	1	125.6950	0.000	1	125.6950	0.000	1	126.6157	0.504	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:2:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)(N[5]C[5])	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)(N[5]C[5]){2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.6845	0.816	4	126.8322	0.609	5	126.7473	0.427	7	126.6157	0.504	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:2:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)(N[5]C[5])	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)(N[5]C[5]){2|H<1>,3|C<3>,3|C<4>}	O(N[5]C[5]2)	127.4230	0.000	1	126.8322	0.609	5	126.7473	0.427	7	126.6157	0.504	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:2:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]O)(N[5]C[5])	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,2|C<4>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5]O)(N[5]C[5]){2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.5350	0.000	2	126.5350	0.000	2	126.7473	0.427	7	126.6157	0.504	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]C[5]N[5])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5]N[5])(N[5]C[5]O)2{1|Co<6>,1|C<3>,1|H<1>,1|N<3>,4|C<4>}	O(N[5]C[5]2)	124.6620	0.000	1	124.7370	0.368	5	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]C[5]N[5])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5]N[5])(N[5]C[5]O)2{1|Co<6>,1|C<3>,1|N<3>,5|C<4>}	O(N[5]C[5]2)	125.4820	0.000	1	124.7370	0.368	5	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]C[5]N[5])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5]N[5])(N[5]C[5]O)2{1|Mn<6>,1|C<3>,1|H<1>,1|N<3>,4|C<4>}	O(N[5]C[5]2)	124.2025	0.424	2	124.7370	0.368	5	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]C[5]N[5])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5]N[5])(N[5]C[5]O)2{1|Ni<6>,1|C<3>,1|N<3>,5|C<4>}	O(N[5]C[5]2)	125.1360	0.000	1	124.7370	0.368	5	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<4>,2|N<3>}	C[5](C[5]N[5]2)(N[5]C[5]O)2{2|C<3>,6|C<4>}	O(N[5]C[5]2)	125.9431	0.453	17	125.7005	0.729	25	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<4>,2|N<3>}	C[5](C[5]N[5]2)(N[5]C[5]O)2{1|Eu<13>,1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	124.7700	1.600	4	125.7005	0.729	25	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<4>,2|N<3>}	C[5](C[5]N[5]2)(N[5]C[5]O)2{1|Mn<6>,2|C<3>,5|C<4>}	O(N[5]C[5]2)	126.0485	0.088	2	125.7005	0.729	25	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<4>,2|N<3>}	C[5](C[5]N[5]2)(N[5]C[5]O)2{1|O<1>,1|O<2>,6|C<4>}	O(N[5]C[5]2)	125.1510	1.100	2	125.7005	0.729	25	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]S[5])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|N<3>,1|O<2>,1|S<2>,2|C<4>}	C[5](C[5]N[5]S[5])(N[5]C[5]O)2{1|Mn<6>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	123.8200	0.000	1	123.7925	0.002	2	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]S[5])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|N<3>,1|O<2>,1|S<2>,2|C<4>}	C[5](C[5]N[5]S[5])(N[5]C[5]O)2{1|Ni<6>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	123.7650	0.000	1	123.7925	0.002	2	125.4307	0.921	32	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]C[5])(C[5]N[5]CC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[6a]N[5])(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[5a]C[5])(C[5]N[5]CC)(O){3|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[6a]N[5])(N[5]C[5]O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	O(N[5]C[5]2)	129.0370	0.000	1	129.0370	0.000	1	129.0370	0.000	1	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a,6a]C[5a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5a]C[5a,6a]C[5a])(N[5]C[5]O)2{1|H<1>,1|N<3>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.1535	0.500	2	126.1535	0.250	2	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5a]C[5a]2)(N[5]C[5]O)2{1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	125.2600	0.320	2	125.5254	0.178	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5a]C[5a]2)(N[5]C[5]O)2{1|C<3>,1|S<2>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.1045	0.122	2	125.5254	0.178	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5a]C[5a]2)(N[5]C[5]O)2{1|N<2>,1|N<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	125.4470	0.374	8	125.5254	0.178	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2{1|C<3>,1|H<1>,1|N<3>,4|C<4>}	O(N[5]C[5]2)	126.0610	1.082	2	125.3853	0.382	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	125.4107	0.299	8	125.3853	0.382	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2{1|Cu<6>,1|C<3>,1|H<1>,1|N<2>,4|C<4>}	O(N[5]C[5]2)	124.2390	0.000	1	125.3853	0.382	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2{1|Ni<6>,1|C<3>,1|H<1>,1|N<2>,4|C<4>}	O(N[5]C[5]2)	124.9770	0.000	1	125.3853	0.382	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|O<1>,1|S<2>,2|C<4>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2{1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	125.4550	0.834	12	125.4550	0.696	12	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]N[5a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|N<2>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5a]N[5a]2)(N[5]C[5]O)2{1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.3362	0.616	14	126.4552	0.357	18	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5a]N[5a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<4>,2|N<2>}	C[5](C[5a]N[5a]2)(N[5]C[5]O)2{1|C<3>,1|N<3>,4|C<4>}	O(N[5]C[5]2)	126.8717	0.291	4	126.4552	0.357	18	125.8016	0.591	56	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6,6a]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[6]C[6,6a]N[6])(N[5]C[5]O)2{1|N<2>,1|O<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	125.5148	0.597	4	125.6935	0.320	6	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6,6a]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[6]C[6,6a]N[6])(N[5]C[5]O)2{1|O<1>,3|C<3>,4|C<4>}	O(N[5]C[5]2)	126.0510	0.385	2	125.6935	0.320	6	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6]C[6]2)(N[5]C[5]O)2{1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.3372	0.434	4	126.4916	0.511	37	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6]C[6]2)(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.5765	0.718	31	126.4916	0.511	37	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C[5](C[6]C[6]2)(N[5]C[5]O)2{1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	125.5950	0.000	1	126.4916	0.511	37	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C[5](C[6]C[6]2)(N[5]C[5]O)2{1|N<3>,2|C<3>,2|H<1>,3|C<4>}	O(N[5]C[5]2)	125.3760	0.000	1	126.4916	0.511	37	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Co)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Co)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	127.3470	0.000	1	127.3470	0.000	1	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Mn)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Mn<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Mn)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	127.5150	0.000	1	127.5150	0.000	1	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Ni)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Ni<5>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Ni)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.6150	0.000	1	126.6514	0.137	8	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Ni)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Ni<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Ni)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.6566	0.399	7	126.6514	0.137	8	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,4|C<4>}	O(N[5]C[5]2)	125.5547	0.253	4	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|H<1>,1|N<2>,1|O<1>,2|C<3>,3|C<4>}	O(N[5]C[5]2)	125.1240	0.000	1	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|H<1>,1|O<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	125.5244	0.150	5	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|N<3>,1|O<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	125.7313	0.347	4	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|Co<6>,1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.0020	0.000	1	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|Mn<6>,1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.1620	0.000	1	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|Ni<6>,1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.6210	0.000	1	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[6]C[6]N[6])(N[5]C[5]O)2{1|H<1>,1|N<2>,1|O<1>,2|C<3>,3|C<4>}	O(N[5]C[5]2)	125.4130	0.000	1	125.6716	0.143	18	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Pd)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Pd<4>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Pd)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.2890	0.810	2	126.2890	0.657	2	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Pt)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Pt<4>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Pt)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	125.7010	0.000	1	125.7010	0.000	1	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Zn)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Zn<5>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Zn)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.6670	0.097	8	126.7393	0.055	9	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[6]C[6]N[6])(N[5]C[5]Zn)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Zn<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[6]C[6]N[6])(N[5]C[5]Zn)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	127.3180	0.000	1	126.7393	0.055	9	126.3066	0.498	83	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O){1|N<2>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]O){1|C<2>,1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(N[5]C[5]2)	129.5060	0.000	1	129.5060	0.000	1	129.5300	0.067	4	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]N[5]CC)(O){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O){2|C<3>,2|H<1>,3|C<4>}	O(N[5]C[5]2)	129.7050	0.000	1	129.7050	0.000	1	129.5300	0.067	4	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]O[5]CH)(O)	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]O[5]CH)(O){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]O){1|C<4>,2|C<3>,3|H<1>}	O(N[5]C[5]2)	129.4545	0.400	2	129.4545	0.160	2	129.5300	0.067	4	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a,6a]C[6a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a,6a]C[6a])(N[5]C[5]O)2{1|H<1>,3|C<3>,4|C<4>}	O(N[5]C[5]2)	126.3575	0.167	4	126.3575	0.028	4	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]Co)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|Co<5>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]Co)(N[5]C[5]O){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.7590	0.626	2	126.7590	0.392	2	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]Cr)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|Cr<6>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]Cr)(N[5]C[5]O){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.8666	0.178	8	126.8666	0.032	8	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]Cu)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|Cu<4>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]Cu)(N[5]C[5]O){2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	125.5190	0.000	1	125.5190	0.000	1	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<3>,2|H<1>,3|C<4>}	O(N[5]C[5]2)	124.5630	0.000	1	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<4>,1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|H<1>,3|C<3>,3|C<4>}	O(N[5]C[5]2)	126.6630	0.000	1	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<1>,2|C<3>,2|C<4>,2|H<1>}	O(N[5]C[5]2)	124.6970	0.000	1	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<1>}	O(N[5]C[5]2)	125.6985	0.054	2	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{1|Br<1>,1|C<3>,1|H<1>,1|N<2>,4|C<4>}	O(N[5]C[5]2)	125.4770	0.547	2	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{1|C<3>,1|H<1>,1|N<2>,5|C<4>}	O(N[5]C[5]2)	126.5455	0.077	2	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{1|C<3>,1|N<2>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.5336	0.446	27	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	125.6434	0.681	8	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{1|H<1>,3|C<3>,4|C<4>}	O(N[5]C[5]2)	125.0385	0.105	2	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<1>,2|C<3>,2|C<4>,2|H<1>}	O(N[5]C[5]2)	127.8240	0.000	1	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<3>,2|F<1>,4|C<4>}	O(N[5]C[5]2)	125.5650	0.000	1	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.2823	1.242	121	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|H<1>,3|C<3>,3|C<4>}	O(N[5]C[5]2)	125.9190	0.000	1	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{1|H<1>,1|P<4>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	124.8690	0.000	1	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	125.7200	0.222	3	126.2327	1.244	174	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5]O)2{1|C<3>,1|N<2>,5|C<4>}	O(N[5]C[5]2)	125.9405	0.146	2	126.0569	0.075	8	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5]O)2{1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.0957	0.305	6	126.0569	0.075	8	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[6a]N[6a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<4>,2|N<2>}	C[5](C[6a]N[6a]2)(N[5]C[5]O)2{2|C<3>,4|C<4>}	O(N[5]C[5]2)	126.6787	1.002	4	126.6787	1.005	4	126.2640	1.123	201	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:3:3:	3:	C[5]-3:C[5]-4:O-1:	N[5a]-3:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]N[5a]N[5])(C[5]C[5]CC)(O)	C[5](N[5a]C[5a]2)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]N[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](N[5a]C[5a]2)(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)	126.1150	0.136	2	126.1150	0.018	2	126.1150	0.018	2	126.1756	1.081	379	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(N[5]C[5]2)	127.8920	0.000	1	127.8920	0.000	1	127.9051	0.230	8	127.9051	0.230	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	O(N[5]C[5]2)	127.7890	0.000	1	127.7344	0.254	5	127.9051	0.230	8	127.9051	0.230	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O){3|C<3>,5|H<1>}	O(N[5]C[5]2)	127.7207	0.581	4	127.7344	0.254	5	127.9051	0.230	8	127.9051	0.230	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O){1|O<2>,3|C<3>,4|H<1>}	O(N[5]C[5]2)	128.1510	0.000	1	128.1510	0.000	1	127.9051	0.230	8	127.9051	0.230	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	O(N[5]C[5]2)	128.5260	0.000	1	128.5260	0.000	1	127.9051	0.230	8	127.9051	0.230	8	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5,6]-4:C[6a]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]CH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]O){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	O(N[5]C[5]2)	128.3090	0.000	1	128.3090	0.000	1	128.3090	0.000	1	125.6824	1.156	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)2{1|C<3>,2|H<1>,6|C<4>}	O(N[5]C[5]2)	125.5547	0.318	6	125.5547	0.101	6	125.5547	0.101	6	125.6824	1.156	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C[5]-4:O-1:	N[5]-4:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](N[5]C[5]GdO)(C[5]N[5]2)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|Gd<15>,1|O<2>,2|C<4>,2|N<3>}	C[5](N[5]C[5]GdO)(C[5]N[5]2)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	124.6590	0.000	1	124.6590	0.000	1	124.7525	0.017	2	125.6824	1.156	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	3:4:1:	4:3:3:	3:	C[5]-3:C[5]-4:O-1:	N[5]-4:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](N[5]C[5]TbO)(C[5]N[5]2)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|Tb<15>,1|O<2>,2|C<4>,2|N<3>}	C[5](N[5]C[5]TbO)(C[5]N[5]2)(N[5]C[5]O){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)	124.8460	0.000	1	124.8460	0.000	1	124.7525	0.017	2	125.6824	1.156	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:2:3:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-2:N-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]N)(O)	C[5](N[5]C[5]O)(N[5]C[5])(NCO)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]N)(O){2|C<4>}	C[5](N[5]C[5]O)(N[5]C[5])(NCO){4|C<4>}	O(N[5]C[5]2)	127.7650	0.000	1	127.7650	0.000	1	127.7650	0.000	1	127.7650	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	N[5]-3:	N[5](C[5]N[5]CC)(C[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]N[5]CC)(C[5]C[5]H)(O){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]O)(H){3|C<4>}	O(N[5]C[5]2)	129.0420	0.000	1	129.0420	0.000	1	129.0420	0.000	1	129.0420	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:C[5]-3:O-1:	N[5a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5,6]C[6]2N[5])(C[5]N[5a]C[5])(O)	C[5](N[5a]C[5a,6a]N[5a])(C[5]C[6a]N[5])(N[5]C[5,6]O)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]2N[5])(C[5]N[5a]C[5])(O){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	C[5](N[5a]C[5a,6a]N[5a])(C[5]C[6a]N[5])(N[5]C[5,6]O){1|N<2>,2|C<4>,4|C<3>}	O(N[5]C[5,6]C[5])	129.4200	0.000	1	129.4200	0.000	1	129.4200	0.000	1	126.8707	3.933	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-3:N[5]-3:N-3:	N[5]-3:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O)	C[5](C[5]N[5]N)(N[5]C[5]O)(NHH)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]N[5]N)(N[5]C[5]O)(NHH){1|C<3>,2|H<1>}	O(N[5]C[5]2)	124.4610	0.000	1	124.4610	0.000	1	124.4610	0.000	1	126.8707	3.933	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[6]O[5]H)(C[5]C[6a]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6]O[5]H)(C[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]O){1|C<4>,2|C<3>,3|H<1>}	O(N[5]C[5]2)	130.7800	0.000	1	130.7800	0.000	1	130.7800	0.000	1	126.8707	3.933	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](N[5]C[5]O)2(CCC)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<1>,2|C<4>}	C[5](N[5]C[5]O)2(CCC){4|C<4>}	O(N[5]C[5]2)	126.3478	0.512	4	126.3478	0.263	4	126.3478	0.263	4	126.8707	3.933	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-3:N-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]N)(O)	C[5](N[5]C[5]O)2(NCO)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]N)(O){1|O<1>,2|C<4>}	C[5](N[5]C[5]O)2(NCO){4|C<4>}	O(N[5]C[5]2)	125.8920	0.279	2	125.8920	0.078	2	125.8920	0.078	2	126.8707	3.933	9	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:C[5]-3:O-1:	C[6a]-3:N[5]-3:C[5]-4:	N[5]-3:	N[5](C[5,6]C[5]C[6]2)(C[5]C[6a]C[5])(O)	C[5](C[6a]C[6a]2)(N[5]C[5,6]O)(C[5]C[5]CH)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5]C[6]2)(C[5]C[6a]C[5])(O){5|C<3>,5|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5,6]O)(C[5]C[5]CH){4|C<3>,4|H<1>}	O(N[5]C[5,6]C[5])	128.9140	0.000	1	128.9140	0.000	1	128.9140	0.000	1	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:C[5]-3:O-1:	N[5]-3:C[5]-3:C-4:	N[5]-3:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(O)	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(O){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH){2|C<3>,2|C<4>}	O(N[5]C[5,6]C[5])	127.9320	0.000	1	127.9320	0.000	1	128.3737	0.213	6	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:C[5]-3:O-1:	N[5]-3:C[5]-3:C-4:	N[5]-3:	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]C)(O)	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]C)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5](N[5]C[5,6]O)(C[5]C[5]O)(CCHH){1|C<4>,1|O<2>,2|C<3>}	O(N[5]C[5,6]C[5])	127.7400	0.000	1	127.7400	0.000	1	128.3737	0.213	6	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:C[5]-3:O-1:	N[5]-3:C[5]-3:C-4:	N[5]-3:	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O)	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O){1|C<4>,2|C<3>,4|H<1>}	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH){2|C<4>}	O(N[5]C[5,6]C[5])	128.3560	0.000	1	128.4450	0.016	2	128.3737	0.213	6	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:C[5]-3:O-1:	N[5]-3:C[5]-3:C-4:	N[5]-3:	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O)	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH){2|C<4>}	O(N[5]C[5,6]C[5])	128.5340	0.000	1	128.4450	0.016	2	128.3737	0.213	6	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:C[5]-3:O-1:	N[5]-3:C[5]-3:C-4:	N[5]-3:	N[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]C)(O)	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6]O)(C[5]O[5]C)(CCHH){1|C<4>,1|O<2>}	O(N[5]C[5,6]C[5])	128.8400	0.082	2	128.8400	0.007	2	128.3737	0.213	6	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]CO)(C[5]C[5]C)(O)	C[5](C[5]C[5]C)(N[5]C[5]O)(CCHH)	O(N[5]C[5]2)	N[5](C[5]C[5]CO)(C[5]C[5]C)(O){1|H<1>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(N[5]C[5]2)	125.3070	0.000	1	125.3070	0.000	1	126.2653	2.857	3	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)	C[5](C[5]C[5]C)(N[5]C[5]O)(CCHH)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(N[5]C[5]2)	125.2720	0.000	1	125.2720	0.000	1	126.2653	2.857	3	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(O)	C[5](C[5]O[5]C)(N[5]C[5]O)(CCHH)	O(N[5]C[5]2)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(O){3|C<3>}	C[5](C[5]O[5]C)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>}	O(N[5]C[5]2)	128.2170	0.000	1	128.2170	0.000	1	126.2653	2.857	3	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](N[5]C[5]O)2(CHHN)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>,1|C<4>,1|O<2>}	C[5](N[5]C[5]O)2(CHHN){1|C<3>,3|C<4>}	O(N[5]C[5]2)	124.6510	0.000	1	125.3687	0.407	11	125.3687	0.407	11	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](N[5]C[5]O)2(CHHN)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<1>,2|C<4>}	C[5](N[5]C[5]O)2(CHHN){4|C<4>}	O(N[5]C[5]2)	125.5665	0.600	8	125.3687	0.407	11	125.3687	0.407	11	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](N[5]C[5]O)2(CHHN)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<2>,2|C<4>}	C[5](N[5]C[5]O)2(CHHN){4|C<4>}	O(N[5]C[5]2)	124.9365	0.592	2	125.3687	0.407	11	125.3687	0.407	11	126.5242	2.598	21	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:4:1:	3:	C[5,5]-4:C[5]-3:O-1:	N[5]-3:C[5]-4:H-1:	N[5]-3:	N[5](C[5,5]C[5]3)(C[5]C[5]H)(O)	C[5](N[5]C[5,5]O)(C[5]C[5]HH)(H)	O(N[5]C[5,5]C[5])	N[5](C[5,5]C[5]3)(C[5]C[5]H)(O){1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5](N[5]C[5,5]O)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	O(N[5]C[5,5]C[5])	129.1730	0.000	1	129.1730	0.000	1	129.1730	0.000	1	129.1730	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	3:4:3:	3:	C[5]-4:C[5]-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(O){2|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]O){3|C<3>,5|H<1>}	O(N[5]C[5]2)	127.4115	0.094	2	127.4115	0.009	2	127.4115	0.009	2	127.4115	0.009	2	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5,5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(O){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H){1|C<4>,1|O<2>,3|H<1>}	O(N[5]C[5]2)	127.8670	0.035	2	127.8670	0.001	2	127.8670	0.001	2	127.8613	0.257	7	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]H)(O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(N[5]C[5]2)	128.3650	0.000	1	128.3650	0.000	1	127.8590	0.386	5	127.8613	0.257	7	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]C[5]H)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]C[5]H)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]O)(H){1|C<4>,3|H<1>}	O(N[5]C[5]2)	127.3290	0.000	1	127.3290	0.000	1	127.8590	0.386	5	127.8613	0.257	7	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]C[5]H)(O)	C[5](C[5]C[5]FS)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]C[5]H)(O){1|C<3>,1|F<1>,1|H<1>,1|S<4>}	C[5](C[5]C[5]FS)(N[5]C[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(N[5]C[5]2)	127.0670	0.000	1	127.0670	0.000	1	127.8590	0.386	5	127.8613	0.257	7	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]C[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]C[5]H)(O){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(N[5]C[5]2)	128.4180	0.000	1	128.4180	0.000	1	127.8590	0.386	5	127.8613	0.257	7	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]CP)(C[5]C[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CP)(C[5]C[5]H)(O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(H){1|C<4>,1|P<4>,2|H<1>}	O(N[5]C[5]2)	128.1160	0.000	1	128.1160	0.000	1	127.8590	0.386	5	127.8613	0.257	7	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:Se-2:	N[5]-3:	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a])	O(N[5]C[5]2)	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O){3|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a]){3|C<4>}	O(N[5]C[5]2)	125.8260	0.000	1	125.8260	0.000	1	125.8260	0.000	1	125.8260	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:C[5]-3:O-1:	C[5]-4:C[6a]-3:N[5]-3:	N[5]-3:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]O)	O(N[5]C[5,5]C[5])	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(O){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(N[5]C[5,5]C[5])	129.0550	0.000	1	129.0550	0.000	1	129.0550	0.000	1	127.2007	1.761	10	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:C[5]-3:O-1:	C-4:N[5]-3:N[5]-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](CC[6a]C[5]N)(N[5]C[5]O)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<1>,2|C<4>}	C[5](CC[6a]C[5]N)(N[5]C[5]O)2{4|C<4>}	O(N[5]C[5]2)	126.3483	1.057	4	126.3483	1.117	4	126.3483	1.117	4	127.2007	1.761	10	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO){2|C<3>,2|H<1>}	O(N[5]C[5]2)	127.9543	0.764	4	127.9543	0.584	4	127.9543	0.584	4	127.2007	1.761	10	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:P-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]P)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(PC[6a]2)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]P)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]O)(PC[6a]2){2|C<4>,2|H<1>}	O(N[5]C[5]2)	125.7420	0.000	1	125.7420	0.000	1	125.7420	0.000	1	127.2007	1.761	10	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:C[5]-3:O-1:	C[5,6]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]C)(O)	C[5](C[5,6]O[5,6]C[6a]C[6])(N[5]C[5,6]O)(CH3)	O(N[5]C[5,6]C[5])	N[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]C)(O){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]O[5,6]C[6a]C[6])(N[5]C[5,6]O)(CH3){2|C<4>,2|H<1>,3|C<3>}	O(N[5]C[5,6]C[5])	129.0185	0.401	2	129.0185	0.161	2	129.0185	0.161	2	127.9024	1.718	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:C[5]-3:O-1:	C[5,5]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS)	O(N[5]C[5]2)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(O){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS){1|C<4>,1|O<2>,3|H<1>}	O(N[5]C[5]2)	127.7740	0.000	1	127.7740	0.000	1	127.7740	0.000	1	127.9024	1.718	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]C)(O)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]C)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH){1|H<1>,3|C<4>}	O(N[5]C[5]2)	125.8530	0.000	1	125.8530	0.000	1	125.8530	0.000	1	127.9024	1.718	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:S-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]S)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(SC[6a]OO)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]S)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]O)(SC[6a]OO){2|C<4>,2|H<1>}	O(N[5]C[5]2)	127.8480	0.000	1	127.8480	0.000	1	127.8480	0.000	1	127.9024	1.718	5	127.3622	9.934	570	127.3669	9.906	572
542	818	863	0:SP2_SP2_SP2	N[5]	C[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[5]-4:N[5]-3:	N[5]-3:	N[5](C[5]C[5]HH)(C[5]C[5]2)(O)	C[5](C[5]C[5,6a]C[5]O)(C[5]C[5]HH)(N[5]C[5]O)	O(N[5]C[5]2)	N[5](C[5]C[5]HH)(C[5]C[5]2)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6a]C[5]O)(C[5]C[5]HH)(N[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,6|H<1>}	O(N[5]C[5]2)	126.0780	0.000	1	126.0780	0.000	1	126.0780	0.000	1	126.0780	0.000	1	127.3622	9.934	570	127.3669	9.906	572
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:1:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:H-1:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]B[3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]H)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(H)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]B[3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]H){2|H<1>,2|N<3>,3|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(H){1|B<4>,2|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|B<4>,3|H<1>,6|C<3>}	136.6725	1.867	2	136.6725	3.487	2	136.6725	3.487	2	136.6725	3.487	2	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Ge[3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Ge[3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>,2|N<3>,3|N<2>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Ge<6>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Ge<6>,3|C<4>,6|C<3>}	131.5777	0.499	3	131.5777	0.249	3	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]In[4x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]In[4x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>,2|N<3>,2|O<2>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|In<6>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|In<6>,3|C<4>,6|C<3>}	129.6423	0.270	3	129.6423	0.073	3	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[3,3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[3,3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|C<2>,1|C<4>,1|H<1>,2|N<3>,6|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<8>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<8>,3|C<4>,6|C<3>}	129.0527	0.640	3	129.1183	0.334	6	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[3,3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[3,3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|H<1>,3|C<4>,3|N<3>,4|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<8>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<8>,3|C<4>,6|C<3>}	129.1840	0.642	3	129.1183	0.334	6	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|C<2>,1|H<1>,2|C<4>,2|N<3>,4|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<7>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<7>,3|C<4>,6|C<3>}	129.2513	0.444	3	129.2950	0.291	15	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|C<4>,1|H<1>,2|N<3>,6|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<7>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<7>,3|C<4>,6|C<3>}	129.4877	0.575	3	129.2950	0.291	15	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|H<1>,2|C<4>,2|N<3>,5|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<7>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<7>,3|C<4>,6|C<3>}	129.3248	0.734	6	129.2950	0.291	15	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[3,3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|H<1>,2|N<3>,3|C<4>,4|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<7>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<7>,3|C<4>,6|C<3>}	129.0863	0.193	3	129.2950	0.291	15	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[3x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>,2|C<4>,2|N<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<6>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<6>,3|C<4>,6|C<3>}	129.4750	0.967	6	129.4750	0.935	6	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	3:4:3:	3:3:4:	3:3:3:1:	N[5,6,6]-3:B[3x6]-4:C[5]-3:	N[5,6,6]-3:C[5]-3:C-4:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:H-1:	N[5,6,6](N[5,6,6]Nb[4x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H)	N[5,6,6](N[5,6,6]Nb[4x6]C[5])(B[3x6]N[5,6,6]2H)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>,3|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(CH3){1|Nb<6>,1|C<4>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(H){1|Nb<6>,3|C<4>,6|C<3>}	129.9027	1.072	3	129.9027	1.148	3	129.5654	0.806	36	129.5654	0.806	36	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	4:3:3:	3:3:1:	3:3:3:3:	B[3x6]-4:N[5,6,6]-3:C[5]-3:	N[5,6,6]-3:C[5]-3:H-1:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:C[6a]-3:	N[5,6,6](B[3x6]N[5,6,6]2C[6a])(N[5,6,6]B[3x6]C[5])(C[5]C[5]H)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(H)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(C[6a]C[6a]2)	N[5,6,6](B[3x6]N[5,6,6]2C[6a])(N[5,6,6]B[3x6]C[5])(C[5]C[5]H){2|H<1>,2|N<3>,5|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(C[6a]C[6a]2){1|B<4>,5|H<1>,8|C<3>}	136.2840	2.446	6	136.3581	4.577	8	136.3581	4.577	8	136.3581	4.577	8	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6,6]	C[5]	B[3x6]	4:3:3:	3:3:1:	3:3:3:3:	B[3x6]-4:N[5,6,6]-3:C[5]-3:	N[5,6,6]-3:C[5]-3:H-1:	N[5,6,6]-3:N[5,6,6]-3:N[5,6,6]-3:C[6a]-3:	N[5,6,6](B[3x6]N[5,6,6]2C[6a])(N[5,6,6]B[3x6]C[5])(C[5]C[5]H)	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(H)	B[3x6](N[5,6,6]N[5,6,6]C[5])3(C[6a]C[6a]2)	N[5,6,6](B[3x6]N[5,6,6]2C[6a])(N[5,6,6]B[3x6]C[5])(C[5]C[5]H){2|N<3>,3|H<1>,4|C<3>}	C[5](N[5,6,6]N[5,6,6]B[3x6])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,2|N<3>}	B[3x6](N[5,6,6]N[5,6,6]C[5])3(C[6a]C[6a]2){1|B<4>,5|H<1>,8|C<3>}	136.5805	1.406	2	136.3581	4.577	8	136.3581	4.577	8	136.3581	4.577	8	131.0557	9.594	46	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:3:4:	3:3:3:	3:2:1:1:	C[5,6]-3:C[5]-3:B[6]-4:	N[5,6]-3:C[5]-3:C[6a]-3:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]C[5])(B[6]O[6]FF)	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]N[5])(C[6a]C[6a]2)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(F)2	N[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]C[5])(B[6]O[6]FF){6|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|O<2>,2|F<1>,2|H<1>,6|C<3>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(F)2{1|N<3>,4|C<3>}	131.5907	0.435	3	131.5907	0.189	3	131.5907	0.189	3	130.3388	3.041	5	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:3:4:	3:3:3:	3:2:1:1:	C[5,6]-3:C[5]-3:B[6]-4:	N[5,6]-3:C[6a]-3:C[5]-3:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF)	C[5](N[5,6]C[5,6]B[6])(C[6a]C[6a]2)(C[5]S[5]H)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF){1|H<1>,3|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[6a]C[6a]2)(C[5]S[5]H){1|N<2>,1|O<2>,2|C<3>,2|F<1>,2|H<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|N<2>,1|S<2>,3|C<3>}	128.4610	0.185	2	128.4610	0.034	2	128.4610	0.034	2	130.3388	3.041	5	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:2:4:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-2:C-4:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]C[5])(CH3)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C){1|C<4>,3|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[5])(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2{1|C<2>,2|C<4>,4|C<3>}	126.4070	0.382	2	126.4070	0.146	2	126.4070	0.146	2	126.8220	0.590	3	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:2:4:	3:3:1:1:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:O[5]-2:C-4:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](N[5,6]B[5]C[6])(B[6]N[5a,6]FF)(C[5]O[5]C)	C[5](N[5,6]N[5,6]B[6])(O[5]B[5])(CH3)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]N[5,6]C[5])(F)2	N[5,6](N[5,6]B[5]C[6])(B[6]N[5a,6]FF)(C[5]O[5]C){1|H<1>,2|C<3>,2|F<1>}	C[5](N[5,6]N[5,6]B[6])(O[5]B[5])(CH3){1|C<3>,1|N<3>,4|F<1>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]N[5,6]C[5])(F)2{1|B<4>,1|O<2>,2|C<4>,3|C<3>}	127.6520	0.000	1	127.6520	0.000	1	127.6520	0.000	1	126.8220	0.590	3	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]C)(H)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|C<4>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]C)(H){1|N<2>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	127.8070	0.000	1	127.8070	0.000	1	127.2157	0.242	4	127.2157	0.242	4	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(H)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|H<1>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(H){1|N<2>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	127.4250	0.000	1	127.4250	0.000	1	127.2157	0.242	4	127.2157	0.242	4	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]I)(H)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|I<1>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]I)(H){1|N<2>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	126.8890	0.000	1	126.8890	0.000	1	127.2157	0.242	4	127.2157	0.242	4	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]S)(H)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|S<4>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]S)(H){1|N<2>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	126.7420	0.000	1	126.7420	0.000	1	127.2157	0.242	4	127.2157	0.242	4	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|N<3>,1|O<1>,5|C<3>}	123.0790	0.000	1	123.7827	1.596	3	124.2212	1.833	4	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,1|S<2>,5|C<3>}	123.0280	0.000	1	123.7827	1.596	3	124.2212	1.833	4	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,1|S<2>,5|C<3>}	125.2410	0.000	1	123.7827	1.596	3	124.2212	1.833	4	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|N<2>,1|N<3>,1|O<1>,4|C<3>}	125.5370	0.000	1	125.5370	0.000	1	124.2212	1.833	4	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|O<1>,5|C<3>}	124.1535	0.755	4	124.7867	1.318	6	125.2285	1.108	11	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|O<1>,5|C<3>}	126.0530	0.257	2	124.7867	1.318	6	125.2285	1.108	11	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|N<2>,1|O<1>,4|C<3>}	125.7588	0.692	5	125.7588	0.478	5	125.2285	1.108	11	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[6,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,6|C<3>}	124.8010	0.000	1	124.8010	0.000	1	125.9892	0.958	4	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[6,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|F<1>}	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2{1|N<2>,1|O<1>,5|C<3>}	126.3853	0.704	3	126.3853	0.496	3	125.9892	0.958	4	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:O-1:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[6,6]FF)(C[5]C[5]O)	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]C[5])(O)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[6,6]FF)(C[5]C[5]O){1|H<1>,4|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]C[5])(O){1|N<3>,2|F<1>,4|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|O<1>,5|C<3>}	126.8140	0.000	1	126.8140	0.000	1	126.8140	0.000	1	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:O-1:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]O)	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]H)(O)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]O){2|H<1>,3|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]H)(O){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2{1|N<4>,1|O<1>,5|C<3>}	127.2470	0.000	1	127.2470	0.000	1	127.2470	0.000	1	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]FF)(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]C)(H)	B[6](N[5,6]N[5,6]C[5])2(F)2	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]FF)(C[5]C[5]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]C)(H){1|B<4>,1|H<1>,1|N<3>,2|F<1>}	B[6](N[5,6]N[5,6]C[5])2(F)2{1|B<4>,2|H<1>,4|C<3>}	125.5445	0.169	2	125.5445	0.029	2	127.0423	6.745	3	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]FF)(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]I)(H)	B[6](N[5,6]N[5,6]C[5])2(F)2	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]FF)(C[5]C[5]H){1|C<2>,1|I<1>,1|N<3>,2|F<1>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]I)(H){1|B<4>,1|N<3>,2|F<1>}	B[6](N[5,6]N[5,6]C[5])2(F)2{1|B<4>,1|C<2>,1|H<1>,3|C<3>}	130.0380	0.000	1	130.0380	0.000	1	127.0423	6.745	3	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:H-1:H-1:	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]HH)(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]C)(H)	B[6](N[5,6]N[5,6]C[5])2(H)2	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]HH)(C[5]C[5]H){1|C<2>,1|C<3>,1|N<3>,3|H<1>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]C)(H){1|B<4>,1|N<3>,3|H<1>}	B[6](N[5,6]N[5,6]C[5])2(H)2{1|B<4>,2|H<1>,4|C<3>}	131.1685	0.373	2	131.1685	0.139	2	131.1010	0.083	3	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:1:1:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:H-1:H-1:	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]HH)(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]I)(H)	B[6](N[5,6]N[5,6]C[5])2(H)2	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]HH)(C[5]C[5]H){1|C<2>,1|I<1>,1|N<3>,2|H<1>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]I)(H){1|B<4>,1|N<3>,2|H<1>}	B[6](N[5,6]N[5,6]C[5])2(H)2{1|B<4>,1|C<2>,1|H<1>,3|C<3>}	130.9660	0.000	1	130.9660	0.000	1	131.1010	0.083	3	126.1795	5.192	27	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:3:3:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[5,6]-3:C[6a]-3:C[6a]-3:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2{1|N<2>,2|O<1>,4|H<1>,8|C<3>}	125.9700	0.998	2	125.9700	0.997	2	125.9700	0.997	2	129.9371	10.317	8	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:3:3:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:O-1:	N[5,6]-3:N[6,6]-3:C[6a]-3:C[6a]-3:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(C[6a]C[6a]2)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(C[6a]C[6a]2)2{1|N<2>,1|O<1>,5|H<1>,8|C<3>}	127.0510	0.000	1	127.0510	0.000	1	127.0510	0.000	1	129.9371	10.317	8	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:3:3:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[6]-3:C[6a]-3:C[6a]-3:	N[5,6](N[5,6]C[6,6a]C[5])(B[6]C[6a]2N[6])(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H)	B[6](N[5,6]N[5,6]C[5])(N[6]C[6,6a]H)(C[6a]C[6a]2)2	N[5,6](N[5,6]C[6,6a]C[5])(B[6]C[6a]2N[6])(C[5]C[5]H){3|H<1>,6|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H){1|H<1>,1|N<3>,3|C<3>}	B[6](N[5,6]N[5,6]C[5])(N[6]C[6,6a]H)(C[6a]C[6a]2)2{5|H<1>,8|C<3>}	132.1012	1.414	5	132.1012	2.000	5	132.1012	2.000	5	129.9371	10.317	8	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:4:4:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]In[6,6]N[5])(B[6]N[5,6]CC)(C[5]C[5]H)	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]H)(H)	B[6](N[5,6]C[5,6]C[5])2(CH3)2	N[5,6](C[5,6]In[6,6]N[5])(B[6]N[5,6]CC)(C[5]C[5]H){1|Br<1>,1|C<4>,1|H<1>,4|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]H)(H){1|In<5>,1|N<3>,3|C<4>}	B[6](N[5,6]C[5,6]C[5])2(CH3)2{1|In<5>,2|C<3>,2|H<1>,2|N<3>}	126.1135	2.276	4	126.1135	5.181	4	126.1135	5.181	4	125.1729	1.877	20	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:4:4:	N[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:H-1:	N[5,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](N[5,6]C[5,6a]B[6])(B[6]N[5,6]CC)(C[5]C[5,6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]N[5,6]B[6])(H)	B[6](N[5,6]C[5,6a]N[5,6])(N[5,6]N[5,6]C[5])(CCHH)2	N[5,6](N[5,6]C[5,6a]B[6])(B[6]N[5,6]CC)(C[5]C[5,6a]H){1|N<3>,2|C<4>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]N[5,6]B[6])(H){1|B<4>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	B[6](N[5,6]C[5,6a]N[5,6])(N[5,6]N[5,6]C[5])(CCHH)2{1|B<4>,1|H<1>,5|C<3>}	123.1585	0.067	2	123.1585	0.005	2	123.1585	0.005	2	125.1729	1.877	20	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:4:4:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]CC)(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]2)(H)	B[6](N[5,6]N[5,6]C[5])2(CCHH)2	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]CC)(C[5]C[5]H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]2)(H){1|Fe<10>,1|B<4>,1|H<1>,1|N<3>,4|C<4>}	B[6](N[5,6]N[5,6]C[5])2(CCHH)2{1|B<4>,2|H<1>,4|C<3>}	124.9550	0.678	4	124.9550	0.460	4	125.1919	0.650	14	125.1729	1.877	20	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:1:	3:3:4:4:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]CC)(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]C)(H)	B[6](N[5,6]N[5,6]C[5])2(CCHH)2	N[5,6](N[5,6]B[6]C[5])(B[6]N[5,6]CC)(C[5]C[5]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]C)(H){1|B<4>,1|H<1>,1|N<3>,2|C<4>}	B[6](N[5,6]N[5,6]C[5])2(CCHH)2{1|B<4>,2|H<1>,4|C<3>}	125.2867	0.867	10	125.2867	0.751	10	125.1919	0.650	14	125.1729	1.877	20	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:2:	3:3:1:1:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5a]-3:O[5]-2:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](N[5,6]B[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5a]O[5])	C[5](N[5,6]N[5,6]B[6])(C[5a]C[5a]N[5a])(O[5]B[5])	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]N[5,6]C[5])(F)2	N[5,6](N[5,6]B[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5a]O[5]){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[5a]C[5a]N[5a])(O[5]B[5]){1|N<3>,2|H<1>,3|C<3>,4|F<1>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]N[5,6]C[5])(F)2{1|B<4>,1|C<4>,1|O<2>,4|C<3>}	129.7055	0.822	2	129.7055	0.676	2	129.6990	0.338	3	129.6990	0.338	3	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:2:	3:3:1:1:	N[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5a]-3:O[5]-2:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](N[5,6]B[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5a]O[5])	C[5](N[5,6]N[5,6]B[6])(C[5a]C[5a]O[5a])(O[5]B[5])	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]N[5,6]C[5])(F)2	N[5,6](N[5,6]B[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5a]O[5]){1|H<1>,1|O<2>,2|F<1>,3|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[5a]C[5a]O[5a])(O[5]B[5]){1|H<1>,1|N<3>,3|C<3>,4|F<1>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]N[5,6]C[5])(F)2{1|B<4>,1|C<4>,1|O<2>,4|C<3>}	129.6860	0.000	1	129.6860	0.000	1	129.6990	0.338	3	129.6990	0.338	3	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:3:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:C-3:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|H<1>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO){1|N<2>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|N<2>,1|S<2>,3|C<3>}	129.9670	0.000	1	129.9670	0.000	1	129.9670	0.000	1	129.9670	0.000	1	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:3:	3:3:3:2:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:C[6a]-3:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6]C[6,6a]N[5])(B[6]C[6a]2O[6])(C[5]C[6a]C[5])	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]N[5])(C[6a]C[6a]2)	B[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)2(O[6]C[6,6a])	N[5,6](C[5,6]C[6,6a]N[5])(B[6]C[6a]2O[6])(C[5]C[6a]C[5]){10|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|O<2>,2|H<1>,8|C<3>}	B[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)2(O[6]C[6,6a]){1|N<3>,4|H<1>,8|C<3>}	132.4880	0.000	1	132.4880	0.000	1	132.4880	0.000	1	132.4880	0.000	1	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:4:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:C-4:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]C)(CH3)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|C<4>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]C)(CH3){1|N<2>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|C<4>,1|N<2>,1|S<2>,2|C<3>}	127.2270	0.000	1	126.9850	0.117	2	126.9850	0.117	2	126.9850	0.117	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:4:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:C-4:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]C)(CH3)	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){2|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]C)(CH3){1|N<2>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|C<4>,1|N<2>,1|S<2>,2|C<3>}	126.7430	0.000	1	126.9850	0.117	2	126.9850	0.117	2	126.9850	0.117	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:3:4:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:C-4:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(CH3)	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C){1|H<1>,2|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(CH3){1|N<2>,1|N<3>,2|F<1>}	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6]C[5])(F)2{1|C<4>,1|N<2>,1|S<2>,4|C<3>}	124.4200	0.011	2	124.4200	0.000	2	124.4200	0.000	2	124.4200	0.000	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:4:4:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-4:C-4:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]CC)(CH3)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C){2|C<3>,2|C<4>,3|H<1>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]CC)(CH3){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2{1|H<1>,3|C<3>,3|C<4>}	125.2490	0.000	1	125.2490	0.000	1	125.2490	0.000	1	125.2490	0.000	1	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:4:4:	3:3:4:4:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-4:C-4:	N[5a,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]CC)(CH3)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C){2|C<3>,2|C<4>,3|H<1>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]CC)(CH3){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2{1|H<1>,3|C<3>,3|C<4>}	126.7040	0.000	1	126.7040	0.000	1	126.7580	0.006	2	126.7580	0.006	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	3:4:3:	3:4:4:	3:3:4:4:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-4:C-4:	N[5a,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]HH)(CH3)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C){2|C<3>,2|C<4>,3|H<1>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]HH)(CH3){1|C<3>,1|N<3>,4|C<4>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2{1|H<1>,3|C<3>,3|C<4>}	126.8120	0.000	1	126.8120	0.000	1	126.7580	0.006	2	126.7580	0.006	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:1:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:N[5a]-3:H-1:	N[5,6](B[6]N[5,6]N[5a]H)(N[5,6]B[6]C[5])(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H)	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(H)	N[5,6](B[6]N[5,6]N[5a]H)(N[5,6]B[6]C[5])(C[5]C[5]H){1|N<2>,2|C<3>,2|N<3>,3|H<1>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H){1|B<4>,2|H<1>,2|N<3>}	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(H){1|B<4>,3|H<1>,6|C<3>}	129.8673	0.682	4	129.1347	1.832	6	129.1347	1.832	6	129.1347	1.832	6	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:1:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:N[5a]-3:H-1:	N[5,6](B[6]N[5,6]N[5a]H)(N[5,6]B[6]C[5])(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H)	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(H)	N[5,6](B[6]N[5,6]N[5a]H)(N[5,6]B[6]C[5])(C[5]C[5]H){1|N<2>,2|H<1>,2|N<3>,3|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,2|N<3>}	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(H){1|B<4>,2|H<1>,7|C<3>}	127.6695	1.150	2	129.1347	1.832	6	129.1347	1.832	6	129.1347	1.832	6	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:2:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:C[6a]-3:O-2:	N[5,6](B[6]N[5,6]C[6a]O)(N[5,6]B[6]C[5])(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H)	B[6](N[5,6]N[5,6]C[5])2(C[6a]C[6a]2)(OC)	N[5,6](B[6]N[5,6]C[6a]O)(N[5,6]B[6]C[5])(C[5]C[5]H){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	B[6](N[5,6]N[5,6]C[5])2(C[6a]C[6a]2)(OC){1|B<4>,4|H<1>,6|C<3>}	126.6741	1.821	14	126.6741	3.317	14	126.6741	3.317	14	126.7717	2.597	18	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:2:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:N[5a]-3:O-2:	N[5,6](B[6]N[5,6]N[5a]O)(N[5,6]B[6]C[5])(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H)	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(OB[6])	N[5,6](B[6]N[5,6]N[5a]O)(N[5,6]B[6]C[5])(C[5]C[5]H){1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H){1|B<4>,1|H<1>,1|O<2>,2|N<3>}	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(OB[6]){1|B<4>,3|H<1>,6|C<3>}	127.1135	0.373	4	127.1135	0.139	4	127.1135	0.139	4	126.7717	2.597	18	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:3:	B[6]-4:C[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:C[6a]-3:C[6a]-3:	N[5,6](B[6]N[5,6]C[6a]2)(C[5,6]Ge[6]N[5])(C[5]C[5]H)	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]H)(H)	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2	N[5,6](B[6]N[5,6]C[6a]2)(C[5,6]Ge[6]N[5])(C[5]C[5]H){2|C<4>,2|H<1>,6|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]H)(H){1|Ge<4>,1|C<4>,1|N<3>,2|C<3>}	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2{1|Ge<4>,2|N<3>,6|C<3>,6|H<1>}	120.6130	0.280	2	120.6130	0.078	2	120.6130	0.078	2	126.0800	18.964	6	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:3:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:N[5a]-3:N[5a]-3:	N[5,6](B[6]N[5,6]N[5a]2)(N[5,6]B[6]C[5])(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H)	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])2	N[5,6](B[6]N[5,6]N[5a]2)(N[5,6]B[6]C[5])(C[5]C[5]H){2|H<1>,2|N<2>,3|C<3>,3|N<3>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H){1|B<4>,1|H<1>,3|N<3>}	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])2{1|B<4>,4|H<1>,8|C<3>}	128.8135	1.301	4	128.8135	1.692	4	128.8135	1.692	4	126.0800	18.964	6	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:4:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:N[5,6]-3:C[6a]-3:C-4:	N[5,6](B[6]N[5,6]C[6a]C)(N[5,6]B[6]C[5])(C[5]C[5]H)	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H)	B[6](N[5,6]N[5,6]C[5])2(C[6a]C[6a]2)(CC3)	N[5,6](B[6]N[5,6]C[6a]C)(N[5,6]B[6]C[5])(C[5]C[5]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	B[6](N[5,6]N[5,6]C[5])2(C[6a]C[6a]2)(CC3){1|B<4>,4|H<1>,6|C<3>}	124.5825	0.356	4	124.5825	0.127	4	124.5825	0.127	4	124.5825	0.127	4	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:3:	3:3:3:1:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[6a]-3:C[5]-3:	N[5,6]-3:N[5,6]-3:N[5a]-3:H-1:	N[5,6](B[6]N[5,6]N[5a]H)(N[5,6]B[6]C[5])(C[5]C[6a]C[5])	C[5](N[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]H)	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(H)	N[5,6](B[6]N[5,6]N[5a]H)(N[5,6]B[6]C[5])(C[5]C[6a]C[5]){1|N<2>,2|N<3>,3|H<1>,4|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]H){1|B<4>,2|C<3>,2|N<3>,4|H<1>}	B[6](N[5,6]N[5,6]C[5])2(N[5a]C[5a]N[5a])(H){1|B<4>,2|H<1>,7|C<3>}	132.0090	0.916	2	132.0090	0.840	2	132.0090	0.840	2	132.0090	0.840	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:3:3:	3:3:3:	3:3:3:3:	B[6]-4:N[5,6]-3:C[5]-3:	N[5,6]-3:C[5]-3:C-3:	N[5,6]-3:N[5,6]-3:C[6a]-3:C[6a]-3:	N[5,6](B[6]N[5,6]C[6a]2)(N[5,6]B[6]N[5])(C[5]C[5]C)	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO)	B[6](N[5,6]N[5,6]C[5])2(C[6a]C[6a]2)2	N[5,6](B[6]N[5,6]C[6a]2)(N[5,6]B[6]N[5])(C[5]C[5]C){1|N<3>,8|C<3>}	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	B[6](N[5,6]N[5,6]C[5])2(C[6a]C[6a]2)2{1|B<4>,2|N<2>,4|F<1>,8|C<3>}	132.0355	1.149	2	132.0355	1.320	2	132.0355	1.320	2	132.0355	1.320	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5,6]	C[5]	B[6]	4:4:3:	3:4:4:	3:3:4:4:	C[5,6]-4:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-4:C-4:	N[5a,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]C[5]C[6]H)(B[6]N[5a,6]CC)(C[5]C[5]C)	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]HH)(CH3)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2	N[5,6](C[5,6]C[5]C[6]H)(B[6]N[5a,6]CC)(C[5]C[5]C){2|C<3>,2|C<4>,4|H<1>}	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,5|C<4>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2{2|C<3>,2|H<1>,4|C<4>}	128.3275	0.002	2	128.3275	0.000	2	128.3275	0.000	2	128.3275	0.000	2	127.0605	7.257	119	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[3x6]	4:3:3:	3:3:1:	3:3:3:3:	B[3x6]-4:C[5]-3:C[5]-3:	C[5,6a]-3:N[5]-3:O-1:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:N[5]-3:	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O)	B[3x6](N[5a,6,6]C[5a,6]2)3(N[5]C[5]2)	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2{8|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O){1|Cl<1>,1|O<1>,2|C<3>,3|N<3>}	B[3x6](N[5a,6,6]C[5a,6]2)3(N[5]C[5]2){2|O<1>,3|N<2>,8|C<3>}	124.0235	0.412	2	124.6277	13.888	4	124.6277	13.888	4	124.6277	13.888	4	124.6277	13.888	4	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[3x6]	4:3:3:	3:3:1:	3:3:3:3:	B[3x6]-4:C[5]-3:C[5]-3:	C[5,6a]-3:N[5]-3:O-1:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:N[5]-3:	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O)	B[3x6](N[5a,6,6]C[5a,6]2)3(N[5]C[5]2)	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2{8|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|N<3>}	B[3x6](N[5a,6,6]C[5a,6]2)3(N[5]C[5]2){2|O<1>,3|N<2>,8|C<3>}	125.2320	6.327	2	124.6277	13.888	4	124.6277	13.888	4	124.6277	13.888	4	124.6277	13.888	4	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]H){2|C<3>,3|H<1>,5|C<4>}	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H){1|H<1>,1|N<3>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2{12|H<1>,2|C<3>,2|C<4>,2|N<3>}	126.6746	0.408	7	126.6746	0.166	7	126.2744	1.424	8	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]S){2|C<3>,3|H<1>,5|C<4>}	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H){1|N<3>,1|S<2>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2{10|H<1>,2|C<3>,2|C<4>,2|N<3>,2|S<2>}	123.4730	0.000	1	123.4730	0.000	1	126.2744	1.424	8	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]H){2|C<3>,3|H<1>,5|C<4>}	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(H){1|N<3>,2|C<4>,2|H<1>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2{12|H<1>,2|C<3>,2|C<4>,2|N<3>}	126.3434	0.569	5	126.3434	0.324	5	126.3434	0.324	5	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Cu)(C[5]C[5]H)	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Cu)(C[5]C[5]H){1|C<3>,1|N<3>,4|C<4>,4|H<1>}	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H){1|Cu<4>,1|H<1>,1|N<3>,2|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2{10|H<1>,1|Cu<4>,2|C<4>,4|C<3>}	130.6095	0.639	2	130.6095	0.408	2	131.6698	2.892	11	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H)	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H){1|C<3>,1|H<2>,1|N<3>,2|H<1>,5|C<4>}	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H){1|Ni<5>,1|N<3>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2{1|Ni<5>,3|C<4>,4|C<3>,9|H<1>}	133.2300	0.000	1	131.9054	3.221	9	131.6698	2.892	11	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H)	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H){1|C<3>,1|N<3>,3|H<1>,5|C<4>}	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H){1|Ni<4>,1|N<3>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2{10|H<1>,1|Ni<4>,2|C<4>,4|C<3>}	129.4855	0.206	2	131.9054	3.221	9	131.6698	2.892	11	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H)	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H){1|C<3>,1|N<3>,3|H<1>,5|C<4>}	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H){1|Ni<5>,1|N<3>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2{10|H<1>,1|Ni<5>,2|C<4>,4|C<3>}	132.0358	1.517	4	131.9054	3.221	9	131.6698	2.892	11	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H)	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]H){1|C<3>,1|N<3>,4|C<4>,4|H<1>}	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H){1|Ni<4>,1|H<1>,1|N<3>,2|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2{10|H<1>,1|Ni<4>,2|C<4>,4|C<3>}	133.4025	0.896	2	131.9054	3.221	9	131.6698	2.892	11	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:1:	4:4:3:3:	B[6,6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:O-3:	N[5](B[6,6]C[6,6]2O)(N[5]C[5]Ni)(C[5]C[5]H)	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])(ONiH)	N[5](B[6,6]C[6,6]2O)(N[5]C[5]Ni)(C[5]C[5]H){3|H<1>,5|C<4>}	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(H){1|Ni<5>,1|O<3>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])(ONiH){2|C<3>,2|C<4>,9|H<1>}	131.6820	0.000	1	131.6820	0.000	1	131.6820	0.000	1	128.8785	9.172	25	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:2:	4:4:3:3:	B[6,6]-4:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:S-2:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]S){2|C<3>,3|H<1>,5|C<4>}	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC){1|N<3>,2|C<4>,2|H<1>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2{10|H<1>,2|C<3>,2|C<4>,2|N<3>,2|S<2>}	129.2540	0.000	1	129.2540	0.000	1	129.2540	0.000	1	129.2540	0.000	1	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:3:	B[6,6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]C)	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(CH3)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2	N[5](B[6,6]C[6,6]2N[5])(N[5]C[5]Ni)(C[5]C[5]C){1|C<3>,1|H<2>,1|N<3>,3|H<1>,4|C<4>}	C[5](N[5]B[6,6]N[5])(C[5]C[5]H)(CH3){1|Ni<5>,1|H<1>,1|N<3>,2|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]N[5])2{1|Ni<5>,3|C<4>,4|C<3>,9|H<1>}	136.0430	0.000	1	136.0430	0.000	1	136.0430	0.000	1	136.0430	0.000	1	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6,6]	4:4:3:	3:3:1:	4:4:3:3:	B[6,6]-4:C[5]-4:C[5]-3:	N[5]-3:N[5]-3:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]HH)(C[5]N[5]H)	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(H)	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]HH)(C[5]N[5]H){3|C<3>,3|H<1>,4|C<4>}	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(H){1|N<3>,2|C<4>,3|H<1>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2{12|H<1>,2|C<3>,2|C<4>,2|N<3>}	127.7170	0.000	1	127.7170	0.000	1	127.7170	0.000	1	127.7170	0.000	1	129.1063	10.056	28	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6]	3:4:3:	3:2:1:	3:3:3:1:	C[5,6a]-3:B[6]-4:C[5]-3:	N[5]-3:S[5]-2:S-1:	N[5,6]-3:N[5,6]-3:N[5]-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]2H)(C[5]S[5]S)	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S)	B[6](N[5,6]C[5,6a]C[5,6])2(N[5]C[5,6a]C[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]2H)(C[5]S[5]S){1|H<1>,6|C<3>}	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S){1|H<1>,2|C<3>,2|N<3>}	B[6](N[5,6]C[5,6a]C[5,6])2(N[5]C[5,6a]C[5])(H){1|S<1>,4|S<2>,6|C<3>}	123.3030	0.000	1	123.3030	0.000	1	123.3030	0.000	1	123.3030	0.000	1	127.5795	16.482	11	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:2:	B[6]-4:N[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:C[6a]-3:O[6]-3:O[6]-2:	N[5](B[6]C[6a]O[6]2)(N[5]C[5]Ru)(C[5]C[5]H)	C[5](N[5]B[6]N[5])(C[5]C[5]H)(H)	B[6](N[5]C[5]N[5])(C[6a]C[6a]2)(O[6]B[6]Ru)(O[6]B[6])	N[5](B[6]C[6a]O[6]2)(N[5]C[5]Ru)(C[5]C[5]H){1|B<3>,1|B<4>,2|C<3>,2|H<1>}	C[5](N[5]B[6]N[5])(C[5]C[5]H)(H){1|Ru<9>,1|C<3>,1|H<1>,1|O<2>,1|O<3>}	B[6](N[5]C[5]N[5])(C[6a]C[6a]2)(O[6]B[6]Ru)(O[6]B[6]){1|N<3>,1|O<2>,3|H<1>,6|C<3>}	133.7745	0.770	2	133.7745	0.593	2	133.7745	0.593	2	133.7745	0.593	2	127.5795	16.482	11	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:3:	B[6]-4:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6]-3:C[6]-3:N[5]-3:N[5]-3:	N[5](B[6]C[6]2N[5])(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]B[6]C[5])(C[5]N[5]H)(H)	B[6](C[6]C[6]Si)(C[6]C[6]H)(N[5]C[5]2)2	N[5](B[6]C[6]2N[5])(C[5]C[5]H)(C[5]N[5]H){1|Si<4>,1|C<4>,2|H<1>,4|C<3>}	C[5](N[5]B[6]C[5])(C[5]N[5]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	B[6](C[6]C[6]Si)(C[6]C[6]H)(N[5]C[5]2)2{1|C<4>,2|C<3>,2|N<3>,6|H<1>}	124.9622	2.473	4	124.9622	6.117	4	124.9622	6.117	4	126.5654	8.708	8	127.5795	16.482	11	128.2001	11.469	208
542	818	874	0:SP2_SP2_SP3	N[5]	C[5]	B[6]	4:3:3:	3:3:1:	3:3:3:3:	B[6]-4:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:H-1:	C[6]-3:C[6]-3:N[5]-3:N[5]-3:	N[5](B[6]C[6]2N[5])(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]B[6]C[5])(N[5]C[5]C)(H)	B[6](C[6]C[6]Si)(C[6]C[6]H)(N[5]C[5]2)2	N[5](B[6]C[6]2N[5])(C[5]C[5]H)(C[5]N[5]H){1|Si<4>,1|C<4>,2|H<1>,4|C<3>}	C[5](N[5]B[6]C[5])(N[5]C[5]C)(H){1|N<3>,2|C<3>,2|H<1>}	B[6](C[6]C[6]Si)(C[6]C[6]H)(N[5]C[5]2)2{1|C<4>,2|C<3>,2|N<3>,6|H<1>}	128.1685	2.711	4	128.1685	7.349	4	128.1685	7.349	4	126.5654	8.708	8	127.5795	16.482	11	128.2001	11.469	208
542	818	874	6:SP2_SP2_SP3	N[5,6,6]	C[5,6]	B[3x6]	4:3:3:	3:2:4:	3:3:3:1:	B[3x6]-4:C[5,6]-3:C[5,6]-3:	N[5,6,6]-3:N[6]-2:C[5]-4:	N[5a,6,6]-3:N[5a,6,6]-3:N[5,6,6]-3:Cl-1:	N[5,6,6](B[3x6]N[5a,6,6]2Cl)(C[5,6]C[5]N[6])2	C[5,6](N[5,6,6]B[3x6]C[5,6])(N[6]C[5a,6])(C[5]C[5]CC)	B[3x6](N[5a,6,6]C[5a,6]2)2(N[5,6,6]C[5,6]2)(Cl)	N[5,6,6](B[3x6]N[5a,6,6]2Cl)(C[5,6]C[5]N[6])2{4|C<3>,4|C<4>}	C[5,6](N[5,6,6]B[3x6]C[5,6])(N[6]C[5a,6])(C[5]C[5]CC){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|N<3>}	B[3x6](N[5a,6,6]C[5a,6]2)2(N[5,6,6]C[5,6]2)(Cl){2|C<4>,3|N<2>,4|C<3>}	122.3620	0.495	2	122.3620	0.245	2	122.3620	0.245	2	122.3620	0.245	2	122.3620	0.245	2	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6,6]	3:4:3:	3:3:3:	3:3:3:2:	C[5,6a]-3:B[6,6]-4:C[5,6]-3:	C[6,6a]-3:N[5,6]-3:N[5]-3:	C[6,6a]-3:C[6,6a]-3:N[5,6]-3:O[6]-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6,6]C[6,6a]2O[6])(C[5,6]C[6,6a]N[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6,6])(N[5]C[5,6a]C[6a])	B[6,6](C[6,6a]C[6,6a]C[6a])2(N[5,6]C[5,6a]C[5,6])(O[6]C[6,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6,6]C[6,6a]2O[6])(C[5,6]C[6,6a]N[5]){1|H<1>,9|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6,6])(N[5]C[5,6a]C[6a]){1|H<1>,1|O<2>,8|C<3>}	B[6,6](C[6,6a]C[6,6a]C[6a])2(N[5,6]C[5,6a]C[5,6])(O[6]C[6,6a]){1|B<4>,1|N<3>,2|H<1>,8|C<3>}	126.9650	0.000	1	126.9650	0.000	1	126.9650	0.000	1	126.9650	0.000	1	126.9650	0.000	1	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:2:	3:2:1:1:	C[5,6]-3:C[5]-3:B[6]-4:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF){1|H<1>,3|C<3>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|N<2>,1|S<2>,3|C<3>}	118.4575	0.186	2	118.4575	0.035	2	118.4575	0.035	2	119.4854	0.485	15	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:2:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:S[5]-2:N[6]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF){1|F<1>,3|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6]){1|O<2>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2{1|N<2>,1|S<2>,3|C<3>}	118.9830	0.000	1	119.6435	0.359	13	119.6435	0.359	13	119.4854	0.485	15	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:2:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:S[5]-2:N[6]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF){1|H<1>,3|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6]){1|O<2>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2{1|N<2>,1|S<2>,3|C<3>}	119.6986	0.591	12	119.6435	0.359	13	119.6435	0.359	13	119.4854	0.485	15	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:N[6]-2:S[5]-2:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]N[5a,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(N[6]C[5a,6])(S[5]C[5,6a])	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]N[5a,6]FF){1|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(N[6]C[5a,6])(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(F)2{1|N<2>,1|S<2>,5|C<3>}	122.4390	0.000	1	122.4390	0.000	1	122.4390	0.000	1	122.4390	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:3:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:O[5]-2:C[6]-3:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5])(B[6]O[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(O[5]C[5,6a])(C[6]C[6]H)	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5])(B[6]O[6]FF){2|H<1>,3|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(O[5]C[5,6a])(C[6]C[6]H){1|O<2>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2{1|O<2>,4|C<3>}	120.8028	0.813	6	120.8028	0.660	6	120.8028	0.660	6	120.7756	0.502	8	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:3:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:S[5]-2:C[6]-3:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF){2|H<1>,3|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H){1|O<2>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2{1|S<2>,4|C<3>}	120.6940	0.438	2	120.6940	0.192	2	120.6940	0.192	2	120.7756	0.502	8	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:3:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:S[5]-2:C[6]-3:	N[5,6]-3:N[6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6a]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF){2|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6a]C[6])(F)2{1|S<2>,6|C<3>}	121.5172	1.014	6	121.5172	1.027	6	121.6651	1.010	7	121.6651	1.010	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:2:3:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:S[5]-2:C[6]-3:	N[5,6]-3:N[6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]N[6]C)	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6a]N[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF){1|C<2>,1|H<1>,1|N<2>,3|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]N[6]C){1|N<3>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6a]N[6])(F)2{1|S<2>,5|C<3>}	122.5530	0.000	1	122.5530	0.000	1	121.6651	1.010	7	121.6651	1.010	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]O[6]FF)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6,6a])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]O[6]FF){1|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a]){1|H<1>,1|O<2>,2|F<1>,4|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6,6a])(F)2{1|O<2>,4|C<3>}	120.8170	0.000	1	120.8170	0.000	1	120.8170	0.000	1	121.5040	0.908	6	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6,6]-3:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]O[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6,6]C[6,6]N[6])(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6,6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]O[6]FF){1|H<1>,1|N<2>,3|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6,6]C[6,6]N[6])(S[5]C[5,6a]){1|O<2>,2|C<3>,2|F<1>,2|N<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6,6])(F)2{1|N<3>,1|S<2>,3|C<3>}	122.5760	0.153	2	122.5760	0.023	2	122.5760	0.023	2	121.5040	0.908	6	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF){1|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a]){1|O<2>,2|F<1>,5|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6])(F)2{1|S<2>,4|C<3>}	121.0183	0.721	3	121.0183	0.520	3	121.0183	0.520	3	121.5040	0.908	6	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5,6]-3:N[6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]N[6]FF)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6,6a]C[6a])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]N[6]FF){1|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6,6a]C[6a])(F)2{1|O<2>,6|C<3>}	123.9598	0.164	5	123.9598	0.027	5	123.9598	0.027	5	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]N[5a,6]FF)	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a])	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(F)2{1|O<2>,6|C<3>}	126.7820	0.000	1	126.7820	0.000	1	126.7820	0.000	1	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]C)(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF){1|C<2>,1|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,1|S<2>,5|C<3>}	125.2180	0.000	1	125.2180	0.000	1	124.6030	0.756	2	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]H)(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF){2|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]H)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,1|S<2>,5|C<3>}	123.9880	0.000	1	123.9880	0.000	1	124.6030	0.756	2	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF){1|C<2>,1|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,4|C<3>}	123.3280	0.446	4	122.6570	5.129	6	122.6570	5.129	6	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF){1|C<2>,1|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[6,6]C[6,6]C[6])(F)2{1|N<2>,1|N<3>,1|S<2>,4|C<3>}	118.1810	0.000	1	122.6570	5.129	6	122.6570	5.129	6	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF){1|C<2>,1|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[6,6]C[6,6]C[6])(F)2{1|N<2>,1|O<2>,1|S<2>,4|C<3>}	124.4490	0.000	1	122.6570	5.129	6	122.6570	5.129	6	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6a]C[6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF){1|H<1>,5|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a]){1|N<3>,2|F<1>,5|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[6]C[6a]C[6])(F)2{1|S<2>,6|C<3>}	122.9030	0.604	2	122.9030	0.365	2	122.9030	0.365	2	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:C[6]-3:S[5]-2:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5a,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5a,6]C)(S[5]C[5,6a])	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5a,6]FF){1|C<2>,1|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5a,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6a]C[5,6])(F)2{1|S<2>,6|C<3>}	124.0060	0.000	1	124.0060	0.000	1	124.0060	0.000	1	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:N[5]-3:N[6]-2:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(B[6]N[5,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(N[6]C[5,6])	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(B[6]N[5,6]FF){2|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(N[6]C[5,6]){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|N<2>,1|N<3>,1|O<1>,4|C<3>}	123.7620	0.000	1	123.7620	0.000	1	123.7620	0.000	1	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5a,6]-3:N[5,6]-3:O[5]-2:	C[6,6a]-3:N[5,6]-3:Cl-1:Cl-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5a,6]O[5])(B[6]C[6,6a]Cl2)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a])	B[6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(Cl)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5a,6]O[5])(B[6]C[6,6a]Cl2){1|H<1>,5|C<3>}	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a]){2|Cl<1>,1|H<1>,5|C<3>}	B[6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(Cl)2{1|H<1>,1|N<3>,1|O<2>,4|C<3>}	125.2450	0.000	1	125.2450	0.000	1	125.2450	0.000	1	123.7131	2.701	19	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:2:2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6]-3:N[5,6]-3:S[5]-2:	N[5a,6]-3:N[5,6]-3:O-2:O-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]N[5a,6]OO)	C[5,6](C[6,6]C[5a,6,6]C[6])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	B[6](N[5a,6]C[5a,6,6]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(OC[6a])2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]N[5a,6]OO){1|C<2>,1|H<1>,4|C<3>}	C[5,6](C[6,6]C[5a,6,6]C[6])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|N<3>,2|O<2>,4|C<3>}	B[6](N[5a,6]C[5a,6,6]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(OC[6a])2{1|S<2>,6|C<3>}	125.1270	0.000	1	125.1270	0.000	1	125.1270	0.000	1	125.1543	0.375	3	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:2:2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5a,6]-3:N[5,6]-3:O-2:O-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]N[5a,6]OO)	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a])	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(OC[6a])2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]N[5a,6]OO){1|H<1>,5|C<3>}	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a]){1|H<1>,1|N<3>,2|O<2>,4|C<3>}	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(OC[6a])2{1|O<2>,6|C<3>}	125.7800	0.000	1	125.7800	0.000	1	125.7800	0.000	1	125.1543	0.375	3	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:2:2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:S[5]-2:	N[5a,6]-3:N[5,6]-3:C-2:C-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]N[5a,6]CC)	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(CN)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]N[5a,6]CC){1|H<1>,5|C<3>}	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|H<1>,1|N<3>,2|C<2>,4|C<3>}	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(CN)2{1|S<2>,6|C<3>}	124.5560	0.000	1	124.5560	0.000	1	124.5560	0.000	1	125.1543	0.375	3	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:3:2:	C[5,5a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:S[5]-2:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5a]B[6])(S[5]C[5,5a])	B[6](N[5,6]C[5,5a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a])	N[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6]){1|N<3>,7|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5a]B[6])(S[5]C[5,5a]){1|H<1>,1|N<3>,1|O<2>,1|S<2>,4|C<3>}	B[6](N[5,6]C[5,5a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a]){2|S<2>,4|H<1>,7|C<3>}	118.9860	0.292	3	118.9860	0.085	3	118.9860	0.085	3	119.4109	1.282	10	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:3:2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]C[6a]2O[6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5])(B[6]C[6a]2O[6]){1|H<1>,8|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a]){1|H<1>,1|O<2>,6|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a]){1|O<2>,4|H<1>,8|C<3>}	121.0370	1.336	2	121.0370	1.786	2	121.0370	1.786	2	119.4109	1.282	10	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:3:3:2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:S[5]-2:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6]){1|H<1>,8|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|H<1>,1|O<2>,6|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a]){1|S<2>,4|H<1>,8|C<3>}	119.0154	0.861	5	119.0154	0.741	5	119.0154	0.741	5	119.4109	1.282	10	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:2:	3:4:3:3:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:S[5]-2:	N[5,6]-3:C[6]-4:C[6a]-3:C[6a]-3:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2C[6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6,6a]HH)(C[6a]C[6a]2)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2C[6]){3|H<1>,8|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|C<4>,1|H<1>,6|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6,6a]HH)(C[6a]C[6a]2)2{1|S<2>,4|C<4>,8|C<3>}	119.6340	0.000	1	119.6340	0.000	1	119.6340	0.000	1	119.6340	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:3:	3:2:1:1:	C[5,6]-3:C[5]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:N[5]-3:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]C[5])(B[6]O[6]FF)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]C[5])(N[5]C[6a]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(F)2	N[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]C[5])(B[6]O[6]FF){6|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]C[5])(N[5]C[6a]C[5]){1|H<1>,1|O<2>,2|F<1>,6|C<3>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(F)2{1|N<3>,4|C<3>}	119.7403	0.158	3	119.7403	0.025	3	119.7403	0.025	3	121.8048	8.014	5	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:3:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5a,6]-3:N[5,6]-3:C[5]-3:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]N[5,6a]C[6a])(C[5,6]C[5a,6]C[5])(B[6]O[6]FF)	C[5,6](C[5a,6]N[5a,6a]C[5a,6])(N[5,6]C[5,6a]B[6])(C[5]N[5,6a]H)	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[5a,6])(F)2	N[5,6](C[5,6a]N[5,6a]C[6a])(C[5,6]C[5a,6]C[5])(B[6]O[6]FF){1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5a,6]N[5a,6a]C[5a,6])(N[5,6]C[5,6a]B[6])(C[5]N[5,6a]H){1|N<2>,1|O<2>,2|F<1>,4|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[5a,6])(F)2{1|N<2>,1|N<3>,3|C<3>}	124.9015	0.206	2	124.9015	0.042	2	124.9015	0.042	2	121.8048	8.014	5	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:3:	3:3:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	N[5,6]-3:N[5]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(B[6]N[5,6]FF)	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(C[6]C[5,6]C)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(B[6]N[5,6]FF){1|C<2>,2|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(C[6]C[5,6]C){1|N<3>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|N<3>,1|O<1>,5|C<3>}	125.4750	0.000	1	125.4750	0.000	1	125.4750	0.000	1	125.4750	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:3:	3:3:3:2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:N[5]-3:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[6,6a]N[5])(B[6]C[6a]2O[6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(N[5]C[5,6a]C[6a])	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a])	N[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[6,6a]N[5])(B[6]C[6a]2O[6]){10|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(N[5]C[5,6a]C[6a]){1|H<1>,1|O<2>,8|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6,6a]){1|N<3>,4|H<1>,8|C<3>}	119.5690	0.000	1	119.5690	0.000	1	119.5690	0.000	1	119.5690	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:3:4:	3:3:4:	3:2:1:1:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[6,6a]-3:N[5,6]-3:C[5]-4:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5])(B[6]O[6]FF)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(C[5]C[5,6a]CC)	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6,6a])(F)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5])(B[6]O[6]FF){1|H<1>,2|C<4>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(C[5]C[5,6a]CC){1|H<1>,1|O<2>,2|F<1>,4|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(O[6]C[6,6a])(F)2{1|C<4>,4|C<3>}	125.9160	0.000	1	125.9160	0.000	1	125.9160	0.000	1	125.9160	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:2:	3:3:2:	3:3:3:2:	C[5,6]-3:B[6]-4:N[5]-2:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6]C[6,6a]O[5])(B[6]C[6a]2O[6])(N[5]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]N[5])(O[5]C[5])	B[6](N[5,6]C[5,6]N[5])(C[6a]C[6a]2)2(O[6]C[6,6a])	N[5,6](C[5,6]C[6,6a]O[5])(B[6]C[6a]2O[6])(N[5]C[5]){7|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]N[5])(O[5]C[5]){1|H<1>,1|O<2>,5|C<3>}	B[6](N[5,6]C[5,6]N[5])(C[6a]C[6a]2)2(O[6]C[6,6a]){1|O<2>,4|H<1>,7|C<3>}	121.7200	0.000	1	121.7200	0.000	1	121.7200	0.000	1	121.7200	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:2:	3:3:3:	3:4:3:3:	C[5,6]-3:B[6]-4:N[5]-2:	C[6,6a]-3:N[5,6]-3:N[5]-3:	N[5,6]-3:C[6]-4:C[6a]-3:C[6a]-3:	N[5,6](C[5,6]C[6,6a]N[5])(B[6]C[6a]2C[6])(N[5]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]N[5])(N[5]C[5]C)	B[6](N[5,6]C[5,6]N[5])(C[6]C[6,6a]HH)(C[6a]C[6a]2)2	N[5,6](C[5,6]C[6,6a]N[5])(B[6]C[6a]2C[6])(N[5]C[5]){1|C<4>,2|H<1>,7|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]N[5])(N[5]C[5]C){1|C<4>,1|H<1>,5|C<3>}	B[6](N[5,6]C[5,6]N[5])(C[6]C[6,6a]HH)(C[6a]C[6a]2)2{1|N<3>,4|C<4>,7|C<3>}	122.8900	0.000	1	122.8900	0.000	1	122.8900	0.000	1	122.8900	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|C<4>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|O<2>,2|C<4>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|C<4>,1|N<2>,1|S<2>,2|C<3>}	119.2730	0.000	1	118.9637	0.470	3	119.3319	0.345	7	119.3319	0.345	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|H<1>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|N<2>,1|S<2>,3|C<3>}	118.1780	0.000	1	118.9637	0.470	3	119.3319	0.345	7	119.3319	0.345	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){2|C<3>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<4>,1|O<2>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|C<4>,1|N<2>,1|S<2>,2|C<3>}	119.4400	0.000	1	118.9637	0.470	3	119.3319	0.345	7	119.3319	0.345	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|C<4>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	119.0500	0.000	1	119.6080	0.139	4	119.3319	0.345	7	119.3319	0.345	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|H<1>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|O<2>,2|F<1>,2|H<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	119.7870	0.000	1	119.6080	0.139	4	119.3319	0.345	7	119.3319	0.345	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|I<1>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|H<1>,1|I<1>,1|O<2>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	119.7630	0.000	1	119.6080	0.139	4	119.3319	0.345	7	119.3319	0.345	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:2:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5,6]-3:O[6]-2:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|S<4>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(O[6]C[6])(F)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	119.8320	0.000	1	119.6080	0.139	4	119.3319	0.345	7	119.3319	0.345	7	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:N[6]-2:S[5]-2:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(N[6]C[5a,6])(S[5]C[5])	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C){1|H<1>,2|C<3>}	C[5,6](N[5,6]B[6]C[5])(N[6]C[5a,6])(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	B[6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[5,6]C[5])(F)2{1|C<4>,1|N<2>,1|S<2>,4|C<3>}	121.8020	0.199	2	121.8020	0.040	2	121.8020	0.040	2	121.8020	0.040	2	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:2:	3:3:3:1:	C[5,6a]-3:B[6]-4:C[5,6]-3:	N[5,6]-3:S[5]-2:S[6]-2:	N[5,6]-3:N[5,6]-3:N[5]-3:H-1:	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]N[5]H)(C[5,6]S[5]S[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5,6])	B[6](N[5,6]C[5,6a]C[5,6])2(N[5]C[5,6a]C[5])(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]N[5]H)(C[5,6]S[5]S[6]){1|H<1>,6|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5,6]){1|H<1>,1|S<2>,2|C<3>,2|N<3>}	B[6](N[5,6]C[5,6a]C[5,6])2(N[5]C[5,6a]C[5])(H){1|S<1>,4|S<2>,6|C<3>}	128.7335	0.344	2	128.7335	0.119	2	128.7335	0.119	2	128.7335	0.119	2	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:2:3:	3:3:3:2:	C[5,6a]-3:B[6]-4:C[5,6]-3:	N[5,6]-3:S[5]-2:C[6]-3:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5]){2|H<1>,7|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H){1|O<2>,5|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6]){1|S<2>,4|H<1>,8|C<3>}	118.7350	0.000	1	118.7350	0.000	1	118.7350	0.000	1	118.7350	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6])	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6]){1|H<1>,1|O<1>,2|C<3>,2|F<1>,2|N<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|N<2>,1|N<3>,1|O<1>,4|C<3>}	124.6380	0.000	1	124.6380	0.000	1	124.6380	0.000	1	123.6331	0.441	9	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6])	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6]){1|H<1>,1|N<3>,1|O<1>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|N<2>,1|O<1>,4|C<3>}	123.5816	0.638	5	123.5816	0.408	5	123.5816	0.408	5	123.6331	0.441	9	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	N[6,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6])	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6]){1|H<1>,1|N<3>,1|O<1>,2|F<1>,3|C<3>}	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2{1|N<2>,1|O<1>,5|C<3>}	123.3840	0.587	3	123.3840	0.345	3	123.3840	0.345	3	123.6331	0.441	9	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:3:2:	C[5,6a]-3:B[6]-4:C[5,6]-3:	N[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5]){1|H<1>,8|C<3>}	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a]){1|O<2>,7|C<3>}	B[6](N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2(O[6]C[6]){1|S<2>,4|H<1>,8|C<3>}	118.1975	2.159	2	118.1975	4.660	2	118.1975	4.660	2	118.1975	4.660	2	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:3:3:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	N[5,6]-3:N[5,6]-3:C[6a]-3:C[6a]-3:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6])	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6]){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2{1|N<2>,2|O<1>,4|H<1>,8|C<3>}	124.6660	0.409	2	124.6660	0.167	2	124.6660	0.167	2	124.8127	2.992	6	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:3:3:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	N[5,6]-3:N[6,6]-3:C[6a]-3:C[6a]-3:	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6])	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(C[6a]C[6a]2)2	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6]){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(C[6a]C[6a]2)2{1|N<2>,1|O<1>,5|H<1>,8|C<3>}	122.4680	0.000	1	122.4680	0.000	1	122.4680	0.000	1	124.8127	2.992	6	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:3:3:	C[5,6a]-3:B[6]-4:C[5,6]-3:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5a,6]-3:N[5,6]-3:C[6a]-3:C[6a]-3:	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]C[6a]2)(C[5,6]C[6,6a]O[5])	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a])	B[6](N[5a,6]C[5a,6,6a]C[5a])(N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]C[6a]2)(C[5,6]C[6,6a]O[5]){1|H<1>,9|C<3>}	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(O[5]C[5,6a]){1|H<1>,1|N<3>,6|C<3>}	B[6](N[5a,6]C[5a,6,6a]C[5a])(N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2{1|O<2>,5|H<1>,9|C<3>}	126.7565	0.364	2	126.7565	0.133	2	126.7565	0.133	2	124.8127	2.992	6	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:2:	3:3:3:3:	C[5,6a]-3:B[6]-4:C[5,6]-3:	C[6,6a]-3:N[5,6]-3:S[5]-2:	N[5a,6]-3:N[5,6]-3:C[6a]-3:C[6a]-3:	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]C[6a]2)(C[5,6]C[6,6a]S[5])	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]C[6a]2)(C[5,6]C[6,6a]S[5]){1|H<1>,9|C<3>}	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|H<1>,1|N<3>,6|C<3>}	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(C[6a]C[6a]2)2{10|C<3>,1|S<2>,4|H<1>}	123.5630	0.000	1	123.5630	0.000	1	123.5630	0.000	1	124.8127	2.992	6	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[5,6]C)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[5,6]C){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,1|S<2>,5|C<3>}	126.3100	0.000	1	126.4855	0.062	2	126.0087	0.713	3	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[5,6]C)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[5,6]C){1|H<1>,1|O<1>,2|C<3>,2|F<1>,2|N<3>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|N<3>,1|O<1>,5|C<3>}	126.6610	0.000	1	126.4855	0.062	2	126.0087	0.713	3	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[5,6]H)	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[5,6]H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|F<1>}	B[6](N[5,6]C[5,6a]C[5,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,1|S<2>,5|C<3>}	125.0550	0.000	1	125.0550	0.000	1	126.0087	0.713	3	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[6,6]C)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[6,6]C){1|H<1>,1|N<3>,1|O<1>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|O<1>,5|C<3>}	124.6085	0.621	4	124.6085	0.385	4	124.1223	0.890	6	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[6,6]H)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[6,6]H){1|H<1>,1|N<3>,1|O<1>,2|F<1>,3|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|O<1>,5|C<3>}	123.1500	0.676	2	123.1500	0.457	2	124.1223	0.890	6	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6a]-3:N[5,6]-3:C[6]-3:	N[6,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[6,6]H)	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(C[6]C[6,6]H){1|H<1>,1|N<3>,1|O<1>,2|F<1>,3|C<3>}	B[6](N[6,6]C[6,6a]C[6,6])(N[5,6]C[5,6]C[5])(F)2{1|O<1>,6|C<3>}	124.8150	0.000	1	124.8150	0.000	1	124.8150	0.000	1	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[6]-3:N[5,6]-3:C[5]-3:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C)	C[5,6](C[6]C[5a,6]C[6a])(N[5,6]B[6]C[5])(C[5]C[5]C)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C){1|C<4>,3|C<3>}	C[5,6](C[6]C[5a,6]C[6a])(N[5,6]B[6]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2{1|C<2>,2|C<4>,4|C<3>}	125.7410	0.123	2	125.7410	0.015	2	124.3837	5.535	3	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	C[6]-3:N[5,6]-3:C[5]-3:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]O)	C[5,6](C[6]C[5a,6]C[6a])(N[5,6]B[6]C[5])(C[5]C[5]H)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]O){2|H<1>,3|C<3>}	C[5,6](C[6]C[5a,6]C[6a])(N[5,6]B[6]C[5])(C[5]C[5]H){1|H<1>,1|N<3>,1|O<1>,2|F<1>,3|C<3>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2{1|N<4>,1|O<1>,5|C<3>}	121.6690	0.000	1	121.6690	0.000	1	124.3837	5.535	3	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[5]-3:C[6]-3:	N[5,6]-3:N[6,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[6,6]FF)(C[5]C[5]O)	C[5,6](N[5,6]B[6]C[5])(C[5]C[6a]C[5])(C[6]C[6,6]H)	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[6,6]FF)(C[5]C[5]O){1|H<1>,4|C<3>}	C[5,6](N[5,6]B[6]C[5])(C[5]C[6a]C[5])(C[6]C[6,6]H){1|N<3>,1|O<1>,2|F<1>,4|C<3>}	B[6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(F)2{1|H<1>,1|O<1>,5|C<3>}	123.2930	0.000	1	123.2930	0.000	1	123.2930	0.000	1	124.5728	2.012	14	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:3:	3:3:3:2:	C[5,6]-3:B[6]-4:C[5]-3:	C[6,6a]-3:N[5,6]-3:N[5]-3:	N[5,6]-3:C[6a]-3:C[6a]-3:O[6]-2:	N[5,6](C[5,6]C[6,6a]N[5])(B[6]C[6a]2O[6])(C[5]C[6a]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]C[5])(N[5]C[6a]C[5])	B[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)2(O[6]C[6,6a])	N[5,6](C[5,6]C[6,6a]N[5])(B[6]C[6a]2O[6])(C[5]C[6a]C[5]){10|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]C[5])(N[5]C[6a]C[5]){1|H<1>,1|O<2>,8|C<3>}	B[6](N[5,6]C[5,6]C[5])(C[6a]C[6a]2)2(O[6]C[6,6a]){1|N<3>,4|H<1>,8|C<3>}	119.3360	0.000	1	119.3360	0.000	1	119.3360	0.000	1	119.3360	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:4:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[6]-3:C[5]-4:	N[5a,6]-3:N[5,6]-3:F-1:F-1:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]H)(C[5]C[5]HH)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]C){2|C<3>,2|C<4>,3|H<1>}	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]H)(C[5]C[5]HH){1|C<3>,1|N<3>,2|F<1>,3|C<4>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(F)2{1|H<1>,3|C<3>,3|C<4>}	123.8070	0.000	1	123.8070	0.000	1	123.8070	0.000	1	123.8070	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:4:	3:3:4:4:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[6]-3:C[5]-4:	N[5a,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]H)(C[5]C[5]CC)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C){2|C<3>,2|C<4>,3|H<1>}	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]H)(C[5]C[5]CC){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2{1|H<1>,3|C<3>,3|C<4>}	123.1250	0.000	1	123.1250	0.000	1	123.1445	0.001	2	123.1445	0.001	2	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	3:3:4:	3:3:4:4:	C[5,6]-3:B[6]-4:C[5]-3:	N[5,6]-3:C[6]-3:C[5]-4:	N[5a,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]H)(C[5]C[5]HH)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]CC)(C[5]C[5]C){2|C<3>,2|C<4>,3|H<1>}	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]H)(C[5]C[5]HH){1|C<3>,1|N<3>,5|C<4>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2{1|H<1>,3|C<3>,3|C<4>}	123.1640	0.000	1	123.1640	0.000	1	123.1445	0.001	2	123.1445	0.001	2	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:3:	5:3:3:	3:3:4:4:	C[5,6]-3:B[6]-4:C[5]-3:	In[6,6]-5:N[5,6]-3:N[5]-3:	N[5,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]In[6,6]N[5])(B[6]N[5,6]CC)(C[5]C[5]H)	C[5,6](In[6,6]C[5,6]3Br)(N[5,6]B[6]C[5])(N[5]C[5]C)	B[6](N[5,6]C[5,6]C[5])2(CH3)2	N[5,6](C[5,6]In[6,6]N[5])(B[6]N[5,6]CC)(C[5]C[5]H){1|Br<1>,1|C<4>,1|H<1>,4|C<3>}	C[5,6](In[6,6]C[5,6]3Br)(N[5,6]B[6]C[5])(N[5]C[5]C){2|C<4>,2|H<1>,6|N<3>}	B[6](N[5,6]C[5,6]C[5])2(CH3)2{1|In<5>,2|C<3>,2|H<1>,2|N<3>}	123.0285	2.068	4	123.0285	4.275	4	123.0285	4.275	4	123.0285	4.275	4	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:4:	3:2:3:	4:3:1:1:	C[5,6]-3:B[6]-4:C[5]-4:	N[5,6]-3:O[6]-2:N[5]-3:	N[5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6](C[5,6]N[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH)	C[5,6](N[5,6]B[6]C[5])(O[6]B[5,5,6])(N[5]C[5]C)	B[6](N[5,6]B[5,5,6]C[5]C)(N[5,6]C[5,6]C[5])(H)2	N[5,6](C[5,6]N[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH){1|B<4>,2|H<1>,3|C<4>}	C[5,6](N[5,6]B[6]C[5])(O[6]B[5,5,6])(N[5]C[5]C){1|C<4>,1|O<2>,2|N<4>,5|H<1>}	B[6](N[5,6]B[5,5,6]C[5]C)(N[5,6]C[5,6]C[5])(H)2{1|N<3>,1|N<4>,2|H<1>,2|O<2>,4|C<4>}	119.9910	0.000	1	119.9910	0.000	1	119.9910	0.000	1	119.9910	0.000	1	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	3:4:4:	3:3:2:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-4:	C[6,6a]-3:N[5,6]-3:O[5]-2:	N[5,6]-3:N[6]-3:F-1:F-1:	N[5,6](C[5,6]C[6,6a]O[5])(B[6]N[6]FF)(C[5]C[5]CC)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]C[5])(O[5]C[5])	B[6](N[5,6]C[5,6]C[5])(N[6]C[6,6a]C[6a])(F)2	N[5,6](C[5,6]C[6,6a]O[5])(B[6]N[6]FF)(C[5]C[5]CC){2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]B[6]C[5])(O[5]C[5]){1|N<3>,2|C<3>,2|C<4>,2|F<1>,3|H<1>}	B[6](N[5,6]C[5,6]C[5])(N[6]C[6,6a]C[6a])(F)2{1|O<2>,3|C<4>,4|C<3>}	123.3085	0.332	2	123.3085	0.110	2	123.3085	0.110	2	123.3085	0.110	2	122.3058	7.445	136	122.3401	7.442	139
542	818	874	6:SP2_SP2_SP3	N[5,6]	C[5,6]	B[6]	4:3:3:	3:4:3:	3:3:3:3:	B[6]-4:C[5,6]-3:C[5]-3:	N[5,6]-3:Ge[6]-4:N[5]-3:	N[5,6]-3:N[5,6]-3:C[6a]-3:C[6a]-3:	N[5,6](B[6]N[5,6]C[6a]2)(C[5,6]Ge[6]N[5])(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(Ge[6]C[5,6]CH)(N[5]C[5]C)	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2	N[5,6](B[6]N[5,6]C[6a]2)(C[5,6]Ge[6]N[5])(C[5]C[5]H){2|C<4>,2|H<1>,6|C<3>}	C[5,6](N[5,6]B[6]C[5])(Ge[6]C[5,6]CH)(N[5]C[5]C){2|C<3>,2|H<1>,2|N<3>}	B[6](N[5,6]C[5,6]C[5])2(C[6a]C[6a]2)2{1|Ge<4>,2|N<3>,6|C<3>,6|H<1>}	131.1800	0.301	2	131.1800	0.091	2	131.1800	0.091	2	131.1800	0.091	2	122.3058	7.445	136	122.3401	7.442	139
542	818	878	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[4,5,5]	4:3:4:	3:3:1:	4:4:3:3:	Ga[4,5,5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:H-1:	N[4,5]-4:N[4,5]-4:N[5]-3:N[5]-3:	N[5](Ga[4,5,5]N[4,5]2N[5])(C[5]C[5]H)(CC3)	C[5](N[5]Ga[4,5,5]C)(C[5]N[4,5]H)(H)	Ga[4,5,5](N[4,5]Ga[4]C[5]C)2(N[5]C[5]C)2	N[5](Ga[4,5,5]N[4,5]2N[5])(C[5]C[5]H)(CC3){1|Ga<4>,1|H<1>,2|C<3>,3|C<4>}	C[5](N[5]Ga[4,5,5]C)(C[5]N[4,5]H)(H){1|Ga<4>,1|C<4>,1|N<3>,1|N<4>}	Ga[4,5,5](N[4,5]Ga[4]C[5]C)2(N[5]C[5]C)2{2|Cl<1>,4|H<1>}	105.1339	0.982	14	105.1339	0.964	14	105.1339	0.964	14	105.1339	0.964	14	105.1339	0.964	14	105.1339	0.964	14
542	818	878	5:SP3_SP-NON_SP2	N[5]	C[5]	Ga[4,5]	4:4:3:	3:3:1:	4:4:3:1:	Ga[4,5]-4:C[6]-4:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[4,5]-4:N[4,5]-4:N[5]-3:Cl-1:	N[5](Ga[4,5]N[4,5]2Cl)(C[6]C[6]2H)(C[5]C[5]H)	C[5](N[5]Ga[4,5]C[6])(C[5]N[4,5]H)(H)	Ga[4,5](N[4,5]Ga[4,5]C[5]C[6])2(N[5]C[5]C[6])(Cl)	N[5](Ga[4,5]N[4,5]2Cl)(C[6]C[6]2H)(C[5]C[5]H){1|Ga<4>,1|C<3>,4|C<4>,5|H<1>}	C[5](N[5]Ga[4,5]C[6])(C[5]N[4,5]H)(H){1|Cl<1>,1|Ga<4>,1|H<1>,1|N<4>,3|C<4>}	Ga[4,5](N[4,5]Ga[4,5]C[5]C[6])2(N[5]C[5]C[6])(Cl){1|Cl<1>,1|C<3>,1|N<3>,6|C<4>,6|H<1>}	106.4250	0.000	1	106.4250	0.000	1	106.4250	0.000	1	106.4250	0.000	1	106.4250	0.000	1	106.4250	0.000	1
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:3:3:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]2C)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(N[5]C[5]2)3(CCHH)	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]2C){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|C<4>,1|S<1>}	Si(N[5]C[5]2)3(CCHH)	126.7937	1.910	3	126.7937	3.647	3	126.7937	3.647	3	125.4682	4.625	6	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:3:3:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:S-1:	N[5]-3:N[5]-3:N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]2C)	C[5](N[5]C[5]Si)(N[5]C[5]C)(S)	Si(N[5]C[5]2)3(CCHH)	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]2C){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]C)(S){2|H<1>}	Si(N[5]C[5]2)3(CCHH)	124.1427	1.627	3	124.1427	2.646	3	124.1427	2.646	3	125.4682	4.625	6	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:3:4:1:	C[5]-3:C[5]-3:Si-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:C-4:H-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CH)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(N[5]C[5]2)2(CH3)(H)	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CH){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|C<4>,1|S<1>}	Si(N[5]C[5]2)2(CH3)(H)	130.5245	2.934	2	130.5245	8.607	2	130.5245	8.607	2	125.5905	36.923	4	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:3:4:1:	C[5]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:S-1:	N[5]-3:N[5]-3:C-4:H-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CH)	C[5](N[5]C[5]Si)(N[5]C[5]C)(S)	Si(N[5]C[5]2)2(CH3)(H)	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CH){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]C)(S){2|H<1>}	Si(N[5]C[5]2)2(CH3)(H)	120.6565	2.187	2	120.6565	4.783	2	120.6565	4.783	2	125.5905	36.923	4	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:3:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CC)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(N[5]C[5]2)2(CH3)2	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CC){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|C<4>,1|S<1>}	Si(N[5]C[5]2)2(CH3)2	126.3815	3.190	2	126.3815	10.175	2	126.3815	10.175	2	125.9520	6.638	4	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:3:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:S-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CC)	C[5](N[5]C[5]Si)(N[5]C[5]C)(S)	Si(N[5]C[5]2)2(CH3)2	N[5](C[5]C[5]H)(C[5]N[5]S)(SiN[5]CC){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]C)(S){2|H<1>}	Si(N[5]C[5]2)2(CH3)2	125.5225	3.000	2	125.5225	9.002	2	125.5225	9.002	2	125.9520	6.638	4	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5,6a]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SiC3)	C[5](N[5]C[5,6a]Si)(N[5]C[5,6a]H)(S)	Si(N[5]C[5,6a]C[5])(CH3)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SiC3){2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Si)(N[5]C[5,6a]H)(S){2|C<3>}	Si(N[5]C[5,6a]C[5])(CH3)3	122.5465	0.786	2	122.5465	0.617	2	121.8918	0.923	4	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5,6a]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SiC3)	C[5](N[5]C[5,6a]Si)2(S)	Si(N[5]C[5,6a]C[5])(CH3)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SiC3){1|Si<4>,1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]Si)2(S){2|C<3>}	Si(N[5]C[5,6a]C[5])(CH3)3	121.2370	0.660	2	121.2370	0.436	2	121.8918	0.923	4	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5,6a]O)2(SiC3)	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]Si)(O)	Si(N[5]C[5]2)(CC3)(CH3)2	N[5](C[5]C[5,6a]O)2(SiC3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]Si)(O){1|O<1>,3|C<3>}	Si(N[5]C[5]2)(CC3)(CH3)2	125.3340	0.000	1	125.3340	0.000	1	124.7250	0.742	2	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5,6a]O)2(SiC3)	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]Si)(O)	Si(N[5]C[5]2)(CC3)(CH3)2	N[5](C[5]C[5,6a]O)2(SiC3){2|C<3>}	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]Si)(O){1|O<1>,3|C<3>}	Si(N[5]C[5]2)(CC3)(CH3)2	124.1160	0.000	1	124.1160	0.000	1	124.7250	0.742	2	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]C)(SiC3)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]H)(C[5]N[5]C)(SiC3){1|Zr<10>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|Zr<10>,1|C<4>}	Si(N[5]C[5]2)(CH3)3	124.4210	0.000	1	124.4210	0.000	1	126.3750	2.244	4	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3){1|Si<4>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|Si<4>,1|H<1>}	Si(N[5]C[5]2)(CH3)3	126.5105	0.210	2	127.0263	0.820	3	126.3750	2.244	4	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3){2|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){2|H<1>}	Si(N[5]C[5]2)(CH3)3	128.0580	0.000	1	127.0263	0.820	3	126.3750	2.244	4	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3)	C[5](N[5]C[5]Si)(N[5]C[5]H)(H)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3){2|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]H)(H){2|H<1>}	Si(N[5]C[5]2)(CH3)3	125.3770	0.000	1	125.3770	0.000	1	126.5693	1.084	3	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3)	C[5](N[5]C[5]Si)2(H)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]H)(C[5]N[5]H)(SiC3){1|Si<4>,1|H<1>}	C[5](N[5]C[5]Si)2(H){2|H<1>}	Si(N[5]C[5]2)(CH3)3	127.1655	0.189	2	127.1655	0.036	2	126.5693	1.084	3	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3)	C[5](N[5]C[5]Si)2(O)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3){1|Si<4>,2|C<3>}	C[5](N[5]C[5]Si)2(O){1|O<1>,2|C<3>}	Si(N[5]C[5]2)(CH3)3	130.6460	0.000	1	130.6460	0.000	1	130.6460	0.000	1	125.2051	7.496	14	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	3:3:4:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	N[5]-3:N[5]-3:C-4:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]H)(C[5]N[5]C)(SiC3)	C[5](N[5]C[5]Si)(N[5]C[5]Zr)(CCHH)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]H)(C[5]N[5]C)(SiC3){1|Zr<10>,1|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]Zr)(CCHH){2|H<1>}	Si(N[5]C[5]2)(CH3)3	129.5590	0.000	1	129.5590	0.000	1	129.5590	0.000	1	129.5590	0.000	1	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	3:3:4:	4:3:1:	3:4:4:4:	C[5]-3:C[5]-3:Si-4:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3)	C[5](C[5]C[6a]2N[5])(N[5]C[5]Si)(O)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3){1|Si<4>,2|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]Si)(O){1|Si<4>,1|O<1>,4|C<3>}	Si(N[5]C[5]2)(CH3)3	120.0920	0.000	1	120.0920	0.000	1	120.0920	0.000	1	120.0920	0.000	1	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	4:3:3:	3:3:1:	3:3:3:1:	Si-4:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	N[5](SiC[6a]N[5]H)(C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(C[6a]C[6a]2)(N[5]C[5]2)2(H)	N[5](SiC[6a]N[5]H)(C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|C<4>,1|S<1>}	Si(C[6a]C[6a]2)(N[5]C[5]2)2(H)	130.5390	2.499	2	130.5390	6.245	2	130.5390	6.245	2	125.4600	37.437	4	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	4:3:3:	3:3:1:	3:3:3:1:	Si-4:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:S-1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	N[5](SiC[6a]N[5]H)(C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]Si)(N[5]C[5]C)(S)	Si(C[6a]C[6a]2)(N[5]C[5]2)2(H)	N[5](SiC[6a]N[5]H)(C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]C)(S){2|H<1>}	Si(C[6a]C[6a]2)(N[5]C[5]2)2(H)	120.3810	1.697	2	120.3810	2.880	2	120.3810	2.880	2	125.4600	37.437	4	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	4:3:3:	3:3:1:	3:3:3:3:	Si-4:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	C[6a]-3:N[5]-3:N[5]-3:N[5]-3:	N[5](SiC[6a]N[5]2)(C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(C[6a]C[6a]2)(N[5]C[5]2)3	N[5](SiC[6a]N[5]2)(C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|C<4>,1|S<1>}	Si(C[6a]C[6a]2)(N[5]C[5]2)3	126.2947	1.028	3	126.2947	1.057	3	126.2947	1.057	3	125.3602	2.483	6	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	4:3:3:	3:3:1:	3:3:3:3:	Si-4:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:S-1:	C[6a]-3:N[5]-3:N[5]-3:N[5]-3:	N[5](SiC[6a]N[5]2)(C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]Si)(N[5]C[5]C)(S)	Si(C[6a]C[6a]2)(N[5]C[5]2)3	N[5](SiC[6a]N[5]2)(C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]C)(S){2|H<1>}	Si(C[6a]C[6a]2)(N[5]C[5]2)3	124.4257	1.591	3	124.4257	2.532	3	124.4257	2.532	3	125.3602	2.483	6	125.2146	11.811	41	125.2146	11.811	41
542	818	880	0:SP2_SP2_SP3	N[5]	C[5]	Si	4:3:4:	3:3:1:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3)	C[5](N[5]C[5]Si)2(O)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3){1|Si<4>,1|O<1>,4|C<3>}	C[5](N[5]C[5]Si)2(O){1|O<1>,2|C<3>}	Si(N[5]C[5]2)(CH3)3	118.2960	0.000	1	118.2960	0.000	1	118.2960	0.000	1	118.2960	0.000	1	125.2146	11.811	41	125.2146	11.811	41
542	818	881	5:SP2_SP2_SPD5	N[5]	C[5]	Si[3,5]	5:3:4:	6:3:2:	6:3:3:3:3:	Si[3,5]-5:C[5]-3:C-4:	C[5x3,6x5,20x6]-6:N[5]-3:N-2:	C[5x3,6x5,20x6]-6:C[3]-3:C[3]-3:C[5]-3:N[5]-3:	N[5](Si[3,5]C[5x3,6x5,20x6]C[3]2C[5])(C[5]C[5x3,6x5,20x6]N)(CCCH)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]Si[3,5]C)(NC)	Si[3,5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[3]C[6a]C[3])2(C[5]N[5]2)(N[5]C[5]C)	N[5](Si[3,5]C[5x3,6x5,20x6]C[3]2C[5])(C[5]C[5x3,6x5,20x6]N)(CCCH){2|C<3>,2|N<3>,6|B<6>}	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]Si[3,5]C)(NC){3|C<3>,4|H<1>,5|B<6>}	Si[3,5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[3]C[6a]C[3])2(C[5]N[5]2)(N[5]C[5]C){1|N<2>,2|C<4>,4|H<1>,5|B<6>,6|C<3>}	122.3620	0.000	1	122.3620	0.000	1	122.3620	0.000	1	122.3620	0.000	1	122.3620	0.000	1	122.3620	0.000	1
542	818	882	5:SP2_SP2_SP3	N[5,5]	C[5,5]	P[4,5,5]	3:3:3:	3:3:2:	3:3:3:	P[4,5,5]-3:C[5,5]-3:C[6a]-3:	P[4,5,5]-3:N[5,5]-3:N-2:	N[4,5]-3:N[5,5]-3:C[4,5]-3:	N[5,5](P[4,5,5]C[4,5]N[4,5])(C[5,5]P[4,5,5]N)(C[6a]C[6a]2)	C[5,5](P[4,5,5]C[4,5]N[4,5])(N[5,5]P[4,5,5]C[6a])(NC[6a])	P[4,5,5](N[4,5]P[4,5,5]C[6a])(N[5,5]C[5,5]C[6a])(C[4,5]P[4,5,5]N)	N[5,5](P[4,5,5]C[4,5]N[4,5])(C[5,5]P[4,5,5]N)(C[6a]C[6a]2){1|N<2>,5|C<3>}	C[5,5](P[4,5,5]C[4,5]N[4,5])(N[5,5]P[4,5,5]C[6a])(NC[6a]){1|N<2>,3|C<3>}	P[4,5,5](N[4,5]P[4,5,5]C[6a])(N[5,5]C[5,5]C[6a])(C[4,5]P[4,5,5]N){1|N<2>,4|C<3>}	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5,5]	4:3:3:	3:3:3:	3:3:3:3:	Ga[5,5]-4:C[5,6]-3:C[6]-3:	N[5,6]-3:C[5]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:	N[5,6](Ga[5,5]N[5,6]N[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H)	C[5,6](N[5,6]Ga[5,5]C[6])(C[5]N[5]H)(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2	N[5,6](Ga[5,5]N[5,6]N[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	C[5,6](N[5,6]Ga[5,5]C[6])(C[5]N[5]H)(C[6]C[6]H){2|C<3>,2|H<1>,2|N<3>}	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2{4|H<1>,8|C<3>}	110.0920	0.000	1	110.0920	0.000	1	110.0920	0.000	1	110.0920	0.000	1	110.0920	0.000	1	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:3:3:	3:2:2:2:	C[5,6]-3:Ga[5]-4:C[6]-3:	N[5,6]-3:C[5]-3:C[6]-3:	N[5,6]-3:O[5]-2:O-2:O-2:	N[5,6](C[5,6]C[5]C[6])(Ga[5]O[5]OO)(C[6]C[6]C)	C[5,6](N[5,6]Ga[5]C[6])(C[5]O[5]O)(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])(O[5]C[5])(OC)2	N[5,6](C[5,6]C[5]C[6])(Ga[5]O[5]OO)(C[6]C[6]C){1|C<3>,1|O<1>,2|H<1>}	C[5,6](N[5,6]Ga[5]C[6])(C[5]O[5]O)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	Ga[5](N[5,6]C[5,6]C[6])(O[5]C[5])(OC)2{1|C<4>,1|O<1>,2|C<3>}	115.1440	0.000	1	115.1440	0.000	1	115.1440	0.000	1	115.1440	0.000	1	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:Ga[5]-4:C[6]-3:	C[5,6]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:Cl-1:Cl-1:	N[5,6](C[5,6]C[5,6]C[6])(Ga[5]N[5,6]Cl2)(C[6]C[6]P)	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Ga[5]C[6])(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])2(Cl)2	N[5,6](C[5,6]C[5,6]C[6])(Ga[5]N[5,6]Cl2)(C[6]C[6]P){2|H<1>,3|C<3>}	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Ga[5]C[6])(C[6]C[6]H){2|Cl<1>,1|P<3>,2|H<1>,3|C<3>}	Ga[5](N[5,6]C[5,6]C[6])2(Cl)2{1|P<3>,5|C<3>}	113.0875	1.381	2	113.0875	1.907	2	115.6298	9.981	4	115.6298	9.981	4	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,6]-3:Ga[5]-4:C[6]-3:	C[5,6]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:Cl-1:Cl-1:	N[5,6](C[5,6]C[5,6]C[6])(Ga[5]N[5,6]Cl2)(C[6]C[6a]C[6])	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Ga[5]C[6])(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])2(Cl)2	N[5,6](C[5,6]C[5,6]C[6])(Ga[5]N[5,6]Cl2)(C[6]C[6a]C[6]){1|N<2>,2|H<1>,4|C<3>}	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Ga[5]C[6])(C[6]C[6]H){2|Cl<1>,2|H<1>,4|C<3>}	Ga[5](N[5,6]C[5,6]C[6])2(Cl)2{1|P<3>,5|C<3>}	118.1720	1.478	2	118.1720	2.184	2	115.6298	9.981	4	115.6298	9.981	4	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:3:3:	3:4:1:1:	C[5,6]-3:Ga[5]-4:C[6]-3:	N[5,6]-3:C[5]-3:C[6]-3:	N[5,6]-3:P[5]-4:Cl-1:Cl-1:	N[5,6](C[5,6]C[5]C[6])(Ga[5]P[5]Cl2)(C[6]C[6]C)	C[5,6](N[5,6]Ga[5]C[6])(C[5]P[5]H)(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])(P[5]C[5]CC)(Cl)2	N[5,6](C[5,6]C[5]C[6])(Ga[5]P[5]Cl2)(C[6]C[6]C){1|C<3>,2|C<4>,3|H<1>}	C[5,6](N[5,6]Ga[5]C[6])(C[5]P[5]H)(C[6]C[6]H){2|Cl<1>,1|C<3>,1|H<1>,3|C<4>}	Ga[5](N[5,6]C[5,6]C[6])(P[5]C[5]CC)(Cl)2{1|C<4>,1|H<1>,2|C<3>}	113.8880	0.000	1	113.8880	0.000	1	113.8880	0.000	1	113.8880	0.000	1	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:4:3:	3:3:1:1:	C[5,6]-3:Ga[5]-4:C[6]-3:	N[5,6]-3:C[5]-4:C[6]-3:	N[5,6]-3:N[5]-3:I-1:I-1:	N[5,6](C[5,6]C[5]C[6])(Ga[5]N[5]II)(C[6]C[6]H)	C[5,6](N[5,6]Ga[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(I)2	N[5,6](C[5,6]C[5]C[6])(Ga[5]N[5]II)(C[6]C[6]H){1|C<3>,2|C<4>,3|H<1>}	C[5,6](N[5,6]Ga[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H){1|C<4>,1|N<3>,2|C<3>,2|I<1>,3|H<1>}	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(I)2{1|C<4>,2|C<3>,2|H<1>}	109.2240	0.000	1	109.2240	0.000	1	110.8960	5.591	2	110.8960	5.591	2	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:4:3:	3:3:1:1:	C[5,6]-3:Ga[5]-4:C[6]-3:	N[5,6]-3:C[5]-4:C[6]-3:	N[5,6]-3:N[5]-3:I-1:I-1:	N[5,6](C[5,6]C[5]C[6])(Ga[5]N[5]II)(C[6]C[6]H)	C[5,6](N[5,6]Ga[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(I)2	N[5,6](C[5,6]C[5]C[6])(Ga[5]N[5]II)(C[6]C[6]H){1|C<4>,2|C<3>,3|H<1>}	C[5,6](N[5,6]Ga[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H){1|N<3>,2|I<1>,3|C<3>,3|H<1>}	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(I)2{1|C<4>,2|H<1>,4|C<3>}	112.5680	0.000	1	112.5680	0.000	1	110.8960	5.591	2	110.8960	5.591	2	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:4:3:	3:4:1:1:	C[5,6]-3:Ga[5]-4:C[6]-3:	N[5,6]-3:Si[5]-4:C[6]-3:	N[5,6]-3:C[5]-4:Cl-1:Cl-1:	N[5,6](C[5,6]Si[5]C[6])(Ga[5]C[5]Cl2)(C[6]C[6]H)	C[5,6](N[5,6]Ga[5]C[6])(Si[5]C[5]CC)(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])(C[5]Si[5]HH)(Cl)2	N[5,6](C[5,6]Si[5]C[6])(Ga[5]C[5]Cl2)(C[6]C[6]H){1|C<3>,2|C<4>,4|H<1>}	C[5,6](N[5,6]Ga[5]C[6])(Si[5]C[5]CC)(C[6]C[6]H){2|Cl<1>,1|C<3>,4|H<1>}	Ga[5](N[5,6]C[5,6]C[6])(C[5]Si[5]HH)(Cl)2{1|H<1>,2|C<3>,2|C<4>}	114.0280	0.000	1	114.0280	0.000	1	113.2685	1.154	2	113.2685	1.154	2	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:4:3:	3:4:1:1:	C[5,6]-3:Ga[5]-4:C[6]-3:	N[5,6]-3:Si[5]-4:C[6]-3:	N[5,6]-3:C[5]-4:Cl-1:Cl-1:	N[5,6](C[5,6]Si[5]C[6])(Ga[5]C[5]Cl2)(C[6]C[6]H)	C[5,6](N[5,6]Ga[5]C[6])(Si[5]C[5]CC)(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])(C[5]Si[5]Si2)(Cl)2	N[5,6](C[5,6]Si[5]C[6])(Ga[5]C[5]Cl2)(C[6]C[6]H){2|Si<4>,1|C<3>,2|C<4>,2|H<1>}	C[5,6](N[5,6]Ga[5]C[6])(Si[5]C[5]CC)(C[6]C[6]H){2|Cl<1>,2|Si<4>,1|C<3>,2|H<1>}	Ga[5](N[5,6]C[5,6]C[6])(C[5]Si[5]Si2)(Cl)2{1|H<1>,2|C<3>,2|C<4>}	112.5090	0.000	1	112.5090	0.000	1	113.2685	1.154	2	113.2685	1.154	2	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5,6]	C[5,6]	Ga[5]	3:4:3:	3:4:3:	3:4:4:4:	C[5,6]-3:Ga[5]-4:C[6]-3:	N[5,6]-3:Si[5]-4:C[6]-3:	N[5,6]-3:C[5]-4:C[5]-4:C[5]-4:	N[5,6](C[5,6]Si[5]C[6])(Ga[5]C[5]3)(C[6]C[6]H)	C[5,6](N[5,6]Ga[5]C[6])(Si[5]C[5]CC)(C[6]C[6]H)	Ga[5](N[5,6]C[5,6]C[6])(C[5]Si[5]Si2)(C[5]C[5]2H)2	N[5,6](C[5,6]Si[5]C[6])(Ga[5]C[5]3)(C[6]C[6]H){2|Si<4>,2|C<4>,4|H<1>,5|C<3>}	C[5,6](N[5,6]Ga[5]C[6])(Si[5]C[5]CC)(C[6]C[6]H){2|Si<4>,1|C<3>,2|C<4>,2|H<1>}	Ga[5](N[5,6]C[5,6]C[6])(C[5]Si[5]Si2)(C[5]C[5]2H)2{2|C<4>,5|H<1>,6|C<3>}	113.9550	0.000	1	113.9550	0.000	1	113.9550	0.000	1	113.9550	0.000	1	113.9850	6.897	11	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5,5]	3:4:3:	3:3:3:	3:3:2:2:	C[5,5]-3:Ga[5,5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:O[5]-2:O[5]-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5,5]N[5]O[5]2)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]Ga[5,5]C[6a])	Ga[5,5](N[5]C[5,5]C[6a])2(O[5]C[5,6a])2	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5,5]N[5]O[5]2)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]Ga[5,5]C[6a]){1|H<1>,2|O<2>,6|C<3>}	Ga[5,5](N[5]C[5,5]C[6a])2(O[5]C[5,6a])2{8|C<3>}	108.2345	0.234	2	108.2345	0.055	2	108.2345	0.055	2	108.2345	0.055	2	108.2345	0.055	2	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5,6]	4:3:3:	3:3:3:	4:3:3:2:	Ga[5,6]-4:C[5,5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	Ga[5,6]-4:N[5]-3:N[5]-3:O[6]-2:	N[5](Ga[5,6]Ga[5,6]N[5]O[6])(C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]Ga[5,6]C[6a])	Ga[5,6](Ga[5,6]N[5]2O[6])(N[5]C[5,5]C[6a])2(O[6]C[5,6])	N[5](Ga[5,6]Ga[5,6]N[5]O[6])(C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2){1|O<2>,2|C<4>,2|N<3>,7|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]Ga[5,6]C[6a]){1|Ga<4>,1|H<1>,1|O<2>,6|C<3>}	Ga[5,6](Ga[5,6]N[5]2O[6])(N[5]C[5,5]C[6a])2(O[6]C[5,6]){12|C<3>}	108.0725	0.006	2	108.0725	0.000	2	108.0725	0.000	2	108.0725	0.000	2	108.0725	0.000	2	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:I-1:I-1:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]II)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(I)2	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]II)(C[6a]C[6a]2){2|C<4>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,2|I<1>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(I)2{6|C<3>}	108.6070	0.016	2	108.6070	0.000	2	108.6070	0.000	2	108.6070	0.000	2	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:2:2:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:O-2:N-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]NO)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(OSi)(NN)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]NO)(C[6a]C[6a]2){2|C<4>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|N<2>,1|O<2>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(OSi)(NN){6|C<3>}	106.1995	0.053	2	106.1995	0.003	2	106.1995	0.003	2	106.9263	0.705	4	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:2:2:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:O-2:O-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]OO)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(OGa[5])(OC[5])	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]OO)(C[6a]C[6a]2){2|C<4>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,2|O<2>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(OGa[5])(OC[5]){6|C<3>}	107.6530	0.025	2	107.6530	0.001	2	107.6530	0.001	2	106.9263	0.705	4	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:C[5]-3:I-1:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]C[5]N[5]I)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(I)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]C[5]N[5]I)(C[6a]C[6a]2){1|N<3>,2|C<4>,7|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|I<1>,7|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(I){1|H<1>,1|N<3>,8|C<3>}	105.4280	0.014	2	105.4280	0.000	2	105.4280	0.000	2	105.1910	0.169	3	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:N[6]-3:I-1:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]I)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(I)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]I)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|I<1>,1|N<3>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(I){2|H<1>,8|C<3>}	104.7170	0.000	1	104.7170	0.000	1	104.7170	0.000	1	105.1910	0.169	3	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:2:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:C[5]-3:P-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]C[5]N[5]P)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(PC)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]C[5]N[5]P)(C[6a]C[6a]2){1|N<3>,2|C<4>,7|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|P<2>,7|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(PC){1|H<1>,1|N<3>,8|C<3>}	105.3760	0.099	2	105.3760	0.010	2	106.0327	0.581	4	105.8973	0.419	9	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:2:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:C[5]-3:P-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]C[5]N[5]P)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(C[5]N[5]2)(PC)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]C[5]N[5]P)(C[6a]C[6a]2){2|C<4>,2|N<3>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|P<2>,7|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(C[5]N[5]2)(PC){2|C<4>,8|C<3>}	106.6895	0.091	2	106.6895	0.008	2	106.0327	0.581	4	105.8973	0.419	9	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:2:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:N[6]-3:P-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]P)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(PC)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]P)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|N<3>,1|P<2>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(PC){2|H<1>,8|C<3>}	105.1445	0.182	2	105.1445	0.033	2	105.7890	0.368	5	105.8973	0.419	9	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:2:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:N[6]-3:P-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]P)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(PP)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]P)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|N<3>,1|P<2>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(PP){2|H<1>,8|C<3>}	106.2187	0.167	3	106.2187	0.028	3	105.7890	0.368	5	105.8973	0.419	9	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:4:1:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:Ga[5]-4:I-1:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]Ga[5]N[5]I)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(Ga[5]N[5]2I)(I)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]Ga[5]N[5]I)(C[6a]C[6a]2){1|I<1>,2|C<4>,2|N<3>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|Ga<4>,1|H<1>,1|I<1>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(Ga[5]N[5]2I)(I){10|C<3>}	109.1215	0.392	2	109.1215	0.154	2	109.1215	0.154	2	109.1215	0.154	2	106.5906	1.976	20	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:2:	3:3:3:	3:3:3:3:	Ga[5,5]-4:C[5]-3:C-2:	N[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:N[5]-3:N[5]-3:	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CC)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	Ga[5,5](N[5]C[5]C)4	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CC){3|C<3>,3|C<4>}	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<4>,2|N<3>}	Ga[5,5](N[5]C[5]C)4{4|C<3>}	112.8440	0.000	1	112.8440	0.000	1	112.8440	0.000	1	112.8440	0.000	1	110.3762	11.710	8	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:3:	3:3:1:	3:3:3:3:	Ga[5,5]-4:C[5]-3:C[6a]-3:	C[5,6]-3:N[5]-3:H-1:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:	N[5](Ga[5,5]N[5,6]2N[5])(C[5]C[5,6]H)(C[6a]C[6a]2)	C[5](C[5,6]N[5,6]C[6])(N[5]Ga[5,5]C[6a])(H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2	N[5](Ga[5,5]N[5,6]2N[5])(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[5](C[5,6]N[5,6]C[6])(N[5]Ga[5,5]C[6a])(H){1|H<1>,2|N<3>,4|C<3>}	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2{4|H<1>,8|C<3>}	111.8700	0.000	1	111.8700	0.000	1	111.8700	0.000	1	107.7147	8.074	4	110.3762	11.710	8	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:3:	3:3:1:	3:3:3:3:	Ga[5,5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N[5]-3:N[5]-3:	N[5](Ga[5,5]N[5]3)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H)	Ga[5,5](N[5]C[6a]C[5])4	N[5](Ga[5,5]N[5]3)(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,2|C<4>,7|C<3>}	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H){2|N<3>,3|C<3>}	Ga[5,5](N[5]C[6a]C[5])4{4|H<1>,8|C<3>}	105.9340	0.511	2	105.9340	0.261	2	105.9340	0.261	2	107.7147	8.074	4	110.3762	11.710	8	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:3:	3:3:1:	3:3:3:3:	Ga[5,5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:P[5]-3:P[5]-3:	N[5](Ga[5,5]N[5]P[5]2)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H)	Ga[5,5](N[5]C[6a]C[5])2(P[5]C[6a]P[5])2	N[5](Ga[5,5]N[5]P[5]2)(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,2|C<4>,2|P<3>,5|C<3>}	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H){2|P<3>,3|C<3>}	Ga[5,5](N[5]C[6a]C[5])2(P[5]C[6a]P[5])2{10|C<3>,2|H<1>}	107.1210	0.000	1	107.1210	0.000	1	107.1210	0.000	1	107.7147	8.074	4	110.3762	11.710	8	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:4:	3:3:3:	3:3:3:3:	Ga[5,5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:N[5]-3:N[5]-3:	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	Ga[5,5](N[5]C[5]C)4	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH){1|C<2>,2|C<4>,3|C<3>}	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<2>,2|N<3>}	Ga[5,5](N[5]C[5]C)4{4|C<3>}	112.3920	0.000	1	113.1023	0.513	3	113.1023	0.513	3	113.1023	0.513	3	110.3762	11.710	8	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:4:	3:3:3:	3:3:3:3:	Ga[5,5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:N[5]-3:N[5]-3:	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	Ga[5,5](N[5]C[5]C)4	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH){1|C<2>,2|C<4>,3|C<3>}	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<4>,2|N<3>}	Ga[5,5](N[5]C[5]C)4{4|C<3>}	113.4575	0.520	2	113.1023	0.513	3	113.1023	0.513	3	113.1023	0.513	3	110.3762	11.710	8	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	3:4:4:	4:3:3:	3:3:3:4:	C[5]-3:Ga[5]-4:C-4:	Ga[5]-4:N[5]-3:C[5]-3:	N[5]-3:N[5]-3:N-3:C-4:	N[5](C[5]Ga[5]C[5])(Ga[5]N[5]CN)(CC3)	C[5](Ga[5]N[5]2N)(N[5]Ga[5]C)(C[5]N[5]H)	Ga[5](N[5]C[5]C)2(NSi2)(CH3)	N[5](C[5]Ga[5]C[5])(Ga[5]N[5]CN)(CC3){1|C<4>,1|H<1>,3|N<3>}	C[5](Ga[5]N[5]2N)(N[5]Ga[5]C)(C[5]N[5]H){1|N<3>,2|C<3>,4|C<4>}	Ga[5](N[5]C[5]C)2(NSi2)(CH3){1|Ga<4>,1|H<1>}	111.5680	0.000	1	111.5680	0.000	1	111.5680	0.000	1	111.5680	0.000	1	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:3:	3:3:1:	3:3:1:1:	Ga[5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:Cl-1:Cl-1:	N[5](Ga[5]N[5]Cl2)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]H)(H)	Ga[5](N[5]C[6a]C[5])2(Cl)2	N[5](Ga[5]N[5]Cl2)(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,2|C<4>,3|C<3>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]H)(H){2|Cl<1>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(Cl)2{2|H<1>,4|C<3>}	110.3775	1.090	2	110.3775	1.187	2	110.3775	1.187	2	110.3775	1.187	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:3:	3:3:4:	3:3:1:1:	Ga[5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:Cl-1:Cl-1:	N[5](Ga[5]N[5]Cl2)(C[6a]C[6a]2)(C[5]C[5]C)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)	Ga[5](N[5]C[6a]C[5])2(Cl)2	N[5](Ga[5]N[5]Cl2)(C[6a]C[6a]2)(C[5]C[5]C){3|C<3>,3|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3){2|Cl<1>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(Cl)2{2|C<4>,4|C<3>}	113.3740	0.025	2	113.3740	0.001	2	113.3740	0.001	2	113.3740	0.001	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:3:	3:3:4:	3:3:3:3:	Ga[5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:N[6]-3:O[5]-3:	N[5](Ga[5]N[5]N[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)	Ga[5](N[5]C[6a]C[5])2(N[6]C[6,6a]2)(O[5]C[5]2)	N[5](Ga[5]N[5]N[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C){5|C<3>,5|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3){1|N<3>,1|O<3>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(N[6]C[6,6a]2)(O[5]C[5]2){4|C<4>,4|H<1>,8|C<3>}	107.0275	0.271	2	107.0275	0.073	2	107.0275	0.073	2	107.0275	0.073	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:3:	3:3:4:	3:3:4:1:	Ga[5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:Ga[5]-4:Cl-1:	N[5](Ga[5]Ga[5]N[5]Cl)(C[6a]C[6a]2)(C[5]C[5]C)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)	Ga[5](N[5]C[6a]C[5])2(Ga[5]N[5]2Cl)(Cl)	N[5](Ga[5]Ga[5]N[5]Cl)(C[6a]C[6a]2)(C[5]C[5]C){1|Cl<1>,2|N<3>,3|C<3>,3|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3){1|Cl<1>,1|Ga<4>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(Ga[5]N[5]2Cl)(Cl){2|C<4>,8|C<3>}	111.6825	0.274	2	111.6825	0.075	2	111.6825	0.075	2	111.6825	0.075	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:3:	3:4:1:	4:3:1:1:	Ga[5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-4:H-1:	N[5]-4:N[5]-3:H-1:H-1:	N[5](Ga[5]N[5]HH)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]LiH)(H)	Ga[5](N[5]C[6a]C[5]Li)(N[5]C[6a]C[5])(H)2	N[5](Ga[5]N[5]HH)(C[6a]C[6a]2)(C[5]C[5]H){1|Li<4>,1|H<1>,2|C<4>,3|C<3>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]LiH)(H){2|H<1>,3|C<3>}	Ga[5](N[5]C[6a]C[5]Li)(N[5]C[6a]C[5])(H)2{2|H<1>,4|C<3>}	109.1530	0.000	1	109.1530	0.000	1	109.1530	0.000	1	109.1530	0.000	1	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:3:	3:4:4:	3:3:4:4:	Ga[5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-4:C-4:	N[5]-3:N[5]-3:C-4:C-4:	N[5](Ga[5]N[5]CC)(C[6a]C[6a]2)(C[5]C[5]C)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]CC)(CH3)	Ga[5](N[5]C[6a]C[5])2(CH3)2	N[5](Ga[5]N[5]CC)(C[6a]C[6a]2)(C[5]C[5]C){3|C<3>,4|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]CC)(CH3){2|C<4>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(CH3)2{3|C<4>,4|C<3>}	112.0960	0.000	1	112.0960	0.000	1	112.0960	0.000	1	112.0960	0.000	1	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:4:	3:3:1:	3:3:3:1:	Ga[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:As-3:I-1:	N[5](Ga[5]N[5]AsI)(C[5]C[5]H)(CC3)	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H)	Ga[5](N[5]C[5]C)2(AsSi2)(I)	N[5](Ga[5]N[5]AsI)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H){1|As<3>,1|C<4>,1|I<1>}	Ga[5](N[5]C[5]C)2(AsSi2)(I){2|H<1>}	108.8520	0.833	2	108.8520	0.694	2	108.8520	0.694	2	108.5170	0.385	4	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:4:	3:3:1:	3:3:3:1:	Ga[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:P-3:I-1:	N[5](Ga[5]N[5]IP)(C[5]C[5]H)(CC3)	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H)	Ga[5](N[5]C[5]C)2(PSi2)(I)	N[5](Ga[5]N[5]IP)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H){1|C<4>,1|I<1>,1|P<3>}	Ga[5](N[5]C[5]C)2(PSi2)(I){2|H<1>}	108.1820	0.113	2	108.1820	0.013	2	108.1820	0.013	2	108.5170	0.385	4	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:4:	3:3:1:	3:3:3:3:	Ga[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:H-1:	C[5]-3:N[5]-3:N[5]-3:N-3:	N[5](Ga[5]C[5]N[5]N)(C[5]C[5]H)(CC3)	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H)	Ga[5](C[5]C[5]N[5])(N[5]C[5]C)2(NSi2)	N[5](Ga[5]C[5]N[5]N)(C[5]C[5]H)(CC3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|N<3>}	Ga[5](C[5]C[5]N[5])(N[5]C[5]C)2(NSi2){1|Ga<4>,1|C<4>,1|N<3>,3|H<1>}	108.0970	0.980	2	108.0970	0.960	2	108.0970	0.960	2	108.0970	0.960	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:4:	3:3:1:	3:3:3:4:	Ga[5]-4:C[5]-3:C-4:	C[5]-3:N[5]-3:H-1:	N[5]-3:N[5]-3:N-3:C-4:	N[5](Ga[5]N[5]CN)(C[5]C[5]H)(CC3)	C[5](C[5]Ga[5]N[5])(N[5]Ga[5]C)(H)	Ga[5](N[5]C[5]C)2(NSi2)(CH3)	N[5](Ga[5]N[5]CN)(C[5]C[5]H)(CC3){1|Ga<4>,1|C<4>}	C[5](C[5]Ga[5]N[5])(N[5]Ga[5]C)(H){2|C<4>,4|N<3>}	Ga[5](N[5]C[5]C)2(NSi2)(CH3){1|Ga<4>,1|H<1>}	108.9760	0.000	1	108.9760	0.000	1	108.9760	0.000	1	108.9760	0.000	1	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:4:	3:3:1:	3:3:4:4:	Ga[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5](Ga[5]N[5]CC)(C[5]C[5]H)(CC3)	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H)	Ga[5](N[5]C[5]C)2(CH3)2	N[5](Ga[5]N[5]CC)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H){3|C<4>}	Ga[5](N[5]C[5]C)2(CH3)2{2|H<1>}	111.9010	0.130	2	111.9010	0.017	2	111.9010	0.017	2	111.9010	0.017	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:4:	3:3:1:	4:3:3:1:	Ga[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:H-1:	Ga[5]-4:N[5]-3:N[5]-3:I-1:	N[5](Ga[5]Ga[5]N[5]I)(C[5]C[5]H)(CC3)	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H)	Ga[5](Ga[5]N[5]2I)(N[5]C[5]C)2(I)	N[5](Ga[5]Ga[5]N[5]I)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>,1|I<1>,2|N<3>}	C[5](N[5]Ga[5]C)(C[5]N[5]H)(H){1|Ga<4>,1|C<4>,1|I<1>}	Ga[5](Ga[5]N[5]2I)(N[5]C[5]C)2(I){2|C<3>,2|C<4>,2|H<1>}	108.8735	0.132	2	108.8735	0.017	2	108.8735	0.017	2	108.8735	0.017	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:4:	3:3:3:	3:3:3:4:	Ga[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:O-3:C-4:	N[5](Ga[5]N[5]CO)(C[5]C[5]C)(CCCH)	C[5](N[5]Ga[5]C)(C[5]N[5]C)(CCH)	Ga[5](N[5]C[5]C)2(OGa[5]H)(CH3)	N[5](Ga[5]N[5]CO)(C[5]C[5]C)(CCCH){1|C<3>,1|C<4>}	C[5](N[5]Ga[5]C)(C[5]N[5]C)(CCH){1|O<3>,2|C<4>}	Ga[5](N[5]C[5]C)2(OGa[5]H)(CH3){2|C<3>}	113.6550	0.386	4	113.6550	0.149	4	113.6550	0.149	4	113.6550	0.149	4	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP2_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:4:3:	3:3:1:	3:3:4:4:	Ga[5]-4:C[6]-4:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5](Ga[5]N[5]CC)(C[6]C[6]2H)(C[5]C[5]H)	C[5](N[5]Ga[5]C[6])(C[5]N[5]H)(H)	Ga[5](N[5]C[5]C[6])2(CH3)2	N[5](Ga[5]N[5]CC)(C[6]C[6]2H)(C[5]C[5]H){3|C<4>,5|H<1>}	C[5](N[5]Ga[5]C[6])(C[5]N[5]H)(H){1|H<1>,5|C<4>}	Ga[5](N[5]C[5]C[6])2(CH3)2{4|C<4>,4|H<1>}	112.4835	0.190	2	112.4835	0.036	2	112.4835	0.036	2	112.4835	0.036	2	110.6469	5.142	28	109.8538	10.698	72
542	818	885	5:SP3_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:1:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:N[6]-3:I-1:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]I)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(I)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]I)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|I<1>,1|N<3>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(I){2|H<1>,8|C<3>}	105.4750	0.000	1	105.4750	0.000	1	105.4750	0.000	1	105.4750	0.000	1	105.1750	0.180	2	106.5443	1.267	7
542	818	885	5:SP3_SP-NON_SP2	N[5]	C[5,5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:2:	C[5,5]-3:Ga[5]-4:C[6a]-3:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:N[6]-3:P-2:	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]P)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5])	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(PP)	N[5](C[5,5]C[5,6a]C[5,5])(Ga[5]N[5]N[6]P)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]Ga[5]){1|H<1>,1|N<3>,1|P<2>,6|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(N[6]C[6]2)(PP){2|H<1>,8|C<3>}	104.8750	0.000	1	104.8750	0.000	1	104.8750	0.000	1	104.8750	0.000	1	105.1750	0.180	2	106.5443	1.267	7
542	818	885	5:SP3_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:3:	3:3:1:	3:3:3:3:	Ga[5,5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N[5]-3:N[5]-3:	N[5](Ga[5,5]N[5]3)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H)	Ga[5,5](N[5]C[6a]C[5])4	N[5](Ga[5,5]N[5]3)(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,2|C<4>,7|C<3>}	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H){2|N<3>,3|C<3>}	Ga[5,5](N[5]C[6a]C[5])4{4|H<1>,8|C<3>}	106.5135	0.844	2	106.5135	0.712	2	106.5135	0.712	2	106.9473	0.920	3	106.9473	0.920	3	106.5443	1.267	7
542	818	885	5:SP3_SP-NON_SP2	N[5]	C[5]	Ga[5,5]	4:3:3:	3:3:1:	3:3:3:3:	Ga[5,5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:P[5]-3:P[5]-3:	N[5](Ga[5,5]N[5]P[5]2)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H)	Ga[5,5](N[5]C[6a]C[5])2(P[5]C[6a]P[5])2	N[5](Ga[5,5]N[5]P[5]2)(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,2|C<4>,2|P<3>,5|C<3>}	C[5](N[5]Ga[5,5]C[6a])(C[5]N[5]H)(H){2|P<3>,3|C<3>}	Ga[5,5](N[5]C[6a]C[5])2(P[5]C[6a]P[5])2{10|C<3>,2|H<1>}	107.8150	0.000	1	107.8150	0.000	1	107.8150	0.000	1	106.9473	0.920	3	106.9473	0.920	3	106.5443	1.267	7
542	818	885	5:SP3_SP-NON_SP2	N[5]	C[5]	Ga[5]	4:3:3:	3:3:1:	3:3:3:3:	Ga[5]-4:C[6a]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N[6]-3:P-3:	N[5](Ga[5]N[5]N[6]P)(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]H)(H)	Ga[5](N[5]C[6a]C[5])2(N[6]C[6]2)(PC[6a]H)	N[5](Ga[5]N[5]N[6]P)(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,3|C<4>,4|C<3>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]H)(H){1|N<3>,1|P<3>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(N[6]C[6]2)(PC[6a]H){1|N<3>,2|C<4>,4|C<3>,4|H<1>}	107.3090	0.420	2	107.3090	0.176	2	107.3090	0.176	2	107.3090	0.176	2	107.3090	0.176	2	106.5443	1.267	7
542	818	887	0:SP2_SP2_SP3	N[5]	C[5]	S	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:S-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO)	C[5](N[5]C[5]S)(O[5]C[5])(O)	S(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO){1|C<3>,1|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5]2)(CH3)(O)	116.5950	0.000	1	116.5950	0.000	1	115.7665	1.373	2	115.7665	1.373	2	116.8075	3.028	4	116.8075	3.028	4
542	818	887	0:SP2_SP2_SP3	N[5]	C[5]	S	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:S-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO)	C[5](N[5]C[5]S)(O[5]C[5])(O)	S(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,3|H<1>}	S(N[5]C[5]2)(CF3)(O)	114.9380	0.000	1	114.9380	0.000	1	115.7665	1.373	2	115.7665	1.373	2	116.8075	3.028	4	116.8075	3.028	4
542	818	887	0:SP2_SP2_SP3	N[5]	C[5]	S	4:3:3:	3:2:1:	3:4:2:	C[5,5]-4:C[5]-3:S-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:N-2:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN)	C[5](N[5]C[5,5]S)(O[5]C[5,5])(O)	S(N[5]C[5,5]C[5])(CH3)(NS)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN){1|C<4>,1|H<1>,2|C<3>}	C[5](N[5]C[5,5]S)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(CH3)(NS)	119.1480	0.000	1	119.1480	0.000	1	119.1480	0.000	1	117.8485	3.377	2	116.8075	3.028	4	116.8075	3.028	4
542	818	887	0:SP2_SP2_SP3	N[5]	C[5]	S	4:3:3:	3:2:1:	3:4:2:	C[5]-4:C[5]-3:S-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:N-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN)	C[5](N[5]C[5]S)(O[5]C[5])(O)	S(N[5]C[5]2)(CCCH)(NS)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN){1|C<3>,1|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5]2)(CCCH)(NS)	116.5490	0.000	1	116.5490	0.000	1	116.5490	0.000	1	117.8485	3.377	2	116.8075	3.028	4	116.8075	3.028	4
542	818	888	5:SP2_SP2_SP2	N[5]	C[5]	Se[5]	3:3:3:	3:3:1:	3:3:3:	Se[5]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:N[5]-3:C[6a]-3:	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O){1|H<1>,5|C<3>}	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|O<1>,2|H<1>,7|C<3>}	113.7650	2.160	2	113.7650	4.663	2	113.7650	4.663	2	113.7650	4.663	2	114.4510	3.744	3	114.4510	3.744	3
542	818	888	5:SP2_SP2_SP2	N[5]	C[5]	Se[5]	3:3:4:	3:3:1:	3:3:1:	Se[5]-3:C[5]-3:C-4:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:N[5]-3:O-1:	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	Se[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	115.8230	0.000	1	115.8230	0.000	1	115.8230	0.000	1	115.8230	0.000	1	114.4510	3.744	3	114.4510	3.744	3
542	818	891	5:SP2_SP2_SP2	N[5,6]	C[5,6]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[5]-3:C[6]-3:	N[5,6]-3:C[5]-3:	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]C)(S[5]C[5])	C[5,6](N[5,6]C[6]S[5])(N[5]C[5]Cu)(C[6]C[6]H)	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N)	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]C)(S[5]C[5]){1|Cu<4>,1|C<3>,1|N<2>,2|H<1>}	C[5,6](N[5,6]C[6]S[5])(N[5]C[5]Cu)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N){1|Cu<4>,1|C<4>,2|C<3>}	112.1315	0.035	2	112.1315	0.001	2	112.3813	0.188	3	112.3813	0.188	3	112.3813	0.188	3	112.9460	3.117	9
542	818	891	5:SP2_SP2_SP2	N[5,6]	C[5,6]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,6]-3:C[6]-3:S[5]-2:	N[5,6]-3:N[5]-3:C[6]-3:	N[5,6]-3:C[5]-3:	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]H)(S[5]C[5])	C[5,6](N[5,6]C[6]S[5])(N[5]C[5]Cu)(C[6]C[6]H)	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N)	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|N<2>,2|H<1>}	C[5,6](N[5,6]C[6]S[5])(N[5]C[5]Cu)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N){1|Cu<4>,1|H<1>,2|C<3>}	112.8810	0.000	1	112.8810	0.000	1	112.3813	0.188	3	112.3813	0.188	3	112.3813	0.188	3	112.9460	3.117	9
542	818	891	5:SP2_SP2_SP2	N[5]	C[5]	S[5]	3:2:1:	3:2:3:	3:3:	C[5]-3:S[5]-2:H-1:	N[5]-3:N[5]-2:N-3:	C[5]-3:N[5]-3:	N[5](C[5]N[5]N)(S[5]C[5])(H)	C[5](N[5]S[5]H)(N[5]C[5])(NHH)	S[5](C[5]N[5]N)(N[5]C[5]H)	N[5](C[5]N[5]N)(S[5]C[5])(H){1|N<3>}	C[5](N[5]S[5]H)(N[5]C[5])(NHH){1|N<3>}	S[5](C[5]N[5]N)(N[5]C[5]H){1|N<3>}	112.6110	0.000	1	112.6110	0.000	1	112.6110	0.000	1	112.6110	0.000	1	113.2283	4.626	6	112.9460	3.117	9
542	818	891	5:SP2_SP2_SP2	N[5]	C[5]	S[5]	3:2:2:	3:3:3:	3:3:	C[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:N[5]-3:	N[5](C[5]C[6a]C[5])(S[5]C[5])(NS)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]S[5]N)	S[5](C[5]C[6a]C[5])(N[5]C[5]N)	N[5](C[5]C[6a]C[5])(S[5]C[5])(NS){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]S[5]N){2|H<1>,3|C<3>}	S[5](C[5]C[6a]C[5])(N[5]C[5]N){1|H<1>,3|C<3>}	112.6620	0.000	1	112.6620	0.000	1	112.6620	0.000	1	112.6620	0.000	1	113.2283	4.626	6	112.9460	3.117	9
542	818	891	5:SP2_SP2_SP2	N[5]	C[5]	S[5]	3:2:4:	3:3:1:	3:3:	C[5]-3:S[5]-2:C-4:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a]-3:N[5]-3:	N[5](C[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)	N[5](C[5]C[5,6a]H)(S[5]C[5,6a])(CCHH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C){1|H<1>,3|C<3>}	115.4160	0.479	2	115.4160	0.230	2	115.4160	0.230	2	115.4160	0.230	2	113.2283	4.626	6	112.9460	3.117	9
542	818	891	5:SP2_SP2_SP2	N[5]	C[5]	S[5]	3:2:4:	3:3:2:	3:3:	C[5]-3:S[5]-2:C-4:	C[5]-3:N[5]-3:O-2:	C[5]-3:N[5]-3:	N[5](C[5]C[5]O)(S[5]C[5])(CH3)	C[5](C[5]C[5]H)(N[5]S[5]C)(OH)	S[5](C[5]C[5]H)(N[5]C[5]C)	N[5](C[5]C[5]O)(S[5]C[5])(CH3){2|H<1>}	C[5](C[5]C[5]H)(N[5]S[5]C)(OH){1|H<1>}	S[5](C[5]C[5]H)(N[5]C[5]C){1|H<1>,1|O<2>}	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	113.2283	4.626	6	112.9460	3.117	9
542	818	891	5:SP2_SP2_SP2	N[5]	C[5]	S[5]	3:2:6:	3:3:2:	3:3:	C[5]-3:S[5]-2:As-6:	C[6a]-3:N[5]-3:N[5]-2:	C[5]-3:N[5]-3:	N[5](C[5]C[6a]N[5])(S[5]C[5])(AsF5)	C[5](C[6a]C[6a]2)(N[5]S[5]As)(N[5]C[5])	S[5](C[5]C[6a]N[5])(N[5]C[5]As)	N[5](C[5]C[6a]N[5])(S[5]C[5])(AsF5){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]S[5]As)(N[5]C[5]){2|F<1>,3|C<3>}	S[5](C[5]C[6a]N[5])(N[5]C[5]As){3|C<3>}	109.6920	0.000	1	109.6920	0.000	1	109.6920	0.000	1	109.6920	0.000	1	113.2283	4.626	6	112.9460	3.117	9
542	818	891	5:SP2_SP2_SP3	N[5]	C[5,5]	S[5]	3:3:2:	3:3:3:	3:3:	C[5,5]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5,5]-3:N[5]-3:	N[5]-3:N[5]-3:	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(S[5]N[5])	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]S[5])	S[5](N[5]C[5,5]C[6a])2	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(S[5]N[5]){2|H<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]N[5])(N[5]C[6a]S[5]){1|H<1>,6|C<3>}	S[5](N[5]C[5,5]C[6a])2{6|C<3>}	112.7070	0.707	2	112.7070	0.500	2	112.7070	0.500	2	112.7070	0.500	2	112.7070	0.500	2	113.9862	1.651	8
542	818	891	5:SP2_SP2_SP3	N[5]	C[5]	S[5]	3:2:4:	4:3:1:	4:3:	C[5]-3:S[5]-2:C-4:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:	N[5](C[5]C[5]O)(S[5]C[5])(CCCH)	C[5](C[5]C[5]HN)(N[5]S[5]C)(O)	S[5](C[5]C[5]HH)(N[5]C[5]C)	N[5](C[5]C[5]O)(S[5]C[5])(CCCH){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]S[5]C)(O){2|H<1>}	S[5](C[5]C[5]HH)(N[5]C[5]C){1|H<1>,1|N<3>,1|O<1>}	115.1235	0.499	2	115.1235	0.249	2	115.1235	0.249	2	115.1235	0.249	2	114.4127	1.339	6	113.9862	1.651	8
542	818	891	5:SP2_SP2_SP3	N[5]	C[5]	S[5]	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[5]-3:S[5]-2:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:	N[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5])	C[5](N[5]C[6a]S[5])(C[5]N[5]H)(H)	S[5](N[5]C[6a]C[5])2	N[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5]){3|C<3>,3|H<1>}	C[5](N[5]C[6a]S[5])(C[5]N[5]H)(H){3|C<3>}	S[5](N[5]C[6a]C[5])2{2|H<1>,4|C<3>}	112.9490	0.096	2	112.9490	0.009	2	112.9490	0.009	2	112.9490	0.009	2	114.4127	1.339	6	113.9862	1.651	8
542	818	891	5:SP2_SP2_SP3	N[5]	C[5]	S[5]	3:3:2:	3:3:3:	3:3:	C[5]-3:C[6a]-3:S[5]-2:	C[5]-3:N[5]-3:C[6a]-3:	N[5]-3:N[5]-3:	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]C[6a]S[5])(C[6a]C[6a]2)	S[5](N[5]C[6a]C[5])2	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]N[5]){2|H<1>,6|C<3>}	C[5](C[5]C[6a]N[5])(N[5]C[6a]S[5])(C[6a]C[6a]2){2|H<1>,7|C<3>}	S[5](N[5]C[6a]C[5])2{6|C<3>}	115.1655	0.093	2	115.1655	0.009	2	115.1655	0.009	2	115.1655	0.009	2	114.4127	1.339	6	113.9862	1.651	8
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	3:2:1:	3:3:	C[5]-3:C[5]-3:O-2:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-3:	N[5](C[5]C[5]C)(C[5]S[5]S)(OC)	C[5](N[5]C[5]O)(S[5]C[5])(S)	O(N[5]C[5]2)(CC[6a]O)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC){1|C<3>}	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<3>,1|C<4>}	O(N[5]C[5]2)(CC[6a]O)	118.6890	0.000	1	118.6890	0.000	1	118.6890	0.000	1	118.6890	0.000	1	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	3:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CCO)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|Cl<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CCO)	121.6550	0.325	2	121.9823	1.968	6	121.7725	1.120	12	121.7725	1.120	12	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	3:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CCO)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CCO)	122.1460	1.771	4	121.9823	1.968	6	121.7725	1.120	12	121.7725	1.120	12	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	3:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[3]O)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CC[3]O)	121.4460	0.931	2	121.4460	0.866	2	121.7725	1.120	12	121.7725	1.120	12	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	3:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(COO)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(COO)	121.6210	0.589	4	121.6210	0.347	4	121.7725	1.120	12	121.7725	1.120	12	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	3:3:4:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:	N[5]-3:C-3:	N[5](C[5]C[5]C)(C[5]S[5]S)(OC)	C[5](C[5]C[6a]S[5])(N[5]C[5]O)(CH3)	O(N[5]C[5]2)(CC[6a]O)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC){1|C<3>}	C[5](C[5]C[6a]S[5])(N[5]C[5]O)(CH3){1|S<1>,2|C<3>}	O(N[5]C[5]2)(CC[6a]O)	121.4430	0.000	1	121.4430	0.000	1	121.4430	0.000	1	121.4430	0.000	1	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:	N[5](C[5]C[5,5,6]O)2(OC[6a])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]O)(O)	O(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5,5,6]O)2(OC[6a]){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]O)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[6a]C[6a]2)(N[5]C[5]2)	120.6855	1.442	2	120.6855	2.079	2	120.6855	2.079	2	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CCO)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CCO)	121.3438	0.779	8	121.3438	0.607	8	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[3]O)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CC[3]O)	121.3645	1.053	2	121.3645	1.109	2	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[3x6]O)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CC[3x6]O)	121.6955	0.046	2	121.6955	0.002	2	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[5]O)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CC[5]O)	121.2505	1.381	2	121.2505	1.907	2	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6]O)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CC[6]O)	121.6915	0.534	2	121.6915	0.285	2	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]O)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CC[6a]O)	121.3590	0.656	8	121.3590	0.430	8	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CNO)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CNO)	121.8995	0.084	2	121.8995	0.007	2	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP2	N[5]	C[5]	O	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(COO)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(COO)	121.1384	0.534	8	121.1384	0.286	8	121.3686	0.425	34	121.3306	0.485	36	121.3861	0.785	50	121.3861	0.785	50
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:2:2:	3:3:2:	3:4:	C[5]-3:N[5]-2:O-2:	N[5]-3:N[5]-3:N-2:	N[5]-3:C-4:	N[5](C[5]N[5]N)(N[5]N[5])(OC)	C[5](N[5]N[5]H)(N[5]N[5]O)(NN)	O(N[5]C[5]N[5])(CCHH)	N[5](C[5]N[5]N)(N[5]N[5])(OC){1|H<1>}	C[5](N[5]N[5]H)(N[5]N[5]O)(NN)	O(N[5]C[5]N[5])(CCHH)	126.9140	0.000	1	126.9140	0.000	1	126.9140	0.000	1	126.9140	0.000	1	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:2:1:	3:1:	C[5]-3:C[5]-3:O-2:	N[5]-3:S[5]-2:S-1:	N[5]-3:H-1:	N[5](C[5]C[5]C)(C[5]S[5]S)(OH)	C[5](N[5]C[5]O)(S[5]C[5])(S)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]C)(C[5]S[5]S)(OH){1|C<4>}	C[5](N[5]C[5]O)(S[5]C[5])(S){2|C<4>}	O(N[5]C[5]2)(H)	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:2:1:	3:4:	C[5]-3:C[5]-3:O-2:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:	N[5](C[5]C[5]C)(C[5]S[5]S)(OC)	C[5](N[5]C[5]O)(S[5]C[5])(S)	O(N[5]C[5]2)(CCCH)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC){1|H<1>}	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<4>,1|H<1>}	O(N[5]C[5]2)(CCCH)	122.1750	0.000	1	122.1750	0.000	1	120.5388	1.080	5	120.5388	1.080	5	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:2:1:	3:4:	C[5]-3:C[5]-3:O-2:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(OC)	C[5](N[5]C[5]O)(S[5]C[5])(S)	O(N[5]C[5]2)(CCHH)	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(OC){1|H<1>,2|C<3>}	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<3>,1|H<1>}	O(N[5]C[5]2)(CCHH)	120.1298	0.570	4	120.1298	0.325	4	120.5388	1.080	5	120.5388	1.080	5	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:2:1:	4:3:	C[5]-3:C[5]-3:O-2:	N[5]-3:S[5]-2:S-1:	C[6]-4:N[5]-3:	N[5](C[5]C[5]C)(C[5]S[5]S)(OC[6])	C[5](N[5]C[5]O)(S[5]C[5])(S)	O(C[6]C[6]O[6]H)(N[5]C[5]2)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC[6]){1|H<1>}	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<4>,1|H<1>}	O(C[6]C[6]O[6]H)(N[5]C[5]2)	120.6010	0.000	1	120.6010	0.000	1	120.6010	0.000	1	120.6010	0.000	1	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:2:3:	3:1:	C[5]-3:C[5]-3:O-2:	N[5]-3:S[5]-2:N-3:	N[5]-3:H-1:	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(OH)	C[5](N[5]C[5]O)(S[5]C[5])(NHH)	O(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(OH){1|H<1>,2|C<3>}	C[5](N[5]C[5]O)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	O(N[5]C[5]2)(H)	119.7320	0.000	1	119.7320	0.000	1	119.7320	0.000	1	119.7320	0.000	1	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:1:	C[5,6a]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OH)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]O)(O)	O(N[5]C[5,6a]C[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OH){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]O)(O){2|C<3>}	O(N[5]C[5,6a]C[5])(H)	123.5110	0.272	2	123.5110	0.074	2	123.5110	0.074	2	123.4305	1.252	10	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5,6a]O)2(OH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|Cl<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(H)	122.1430	0.663	2	122.4460	0.334	4	122.4460	0.334	4	123.4305	1.252	10	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5,6a]O)2(OH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(OH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(H)	122.7490	0.441	2	122.4460	0.334	4	122.4460	0.334	4	123.4305	1.252	10	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:H-1:	N[5]-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(OH)	C[5](C[5]N[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(OH){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]O)(H){2|H<1>}	O(N[5]C[5]2)(H)	125.0335	0.545	2	125.0335	0.297	2	125.0335	0.297	2	123.4305	1.252	10	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:H-1:	N[5]-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(OH)	C[5](N[5]C[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(OH){2|H<1>}	C[5](N[5]C[5]H)(N[5]C[5]O)(H){2|H<1>}	O(N[5]C[5]2)(H)	123.7160	0.840	2	123.7160	0.706	2	123.7160	0.706	2	123.4305	1.252	10	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O(N[5]C[5]2)(CH3)	121.9640	0.000	1	121.9640	0.000	1	121.9640	0.000	1	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,3|C<3>}	O(N[5]C[5]2)(CH3)	122.0930	0.129	2	122.0930	0.017	2	122.0674	0.988	24	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CCCH)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CCCH)	122.4453	0.137	4	122.4453	0.019	4	122.0674	0.988	24	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CCHH)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CCHH)	122.0072	1.268	12	122.0072	1.608	12	122.0674	0.988	24	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]CH)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CC[6a]CH)	121.6405	0.953	4	121.6405	0.907	4	122.0674	0.988	24	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]O)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	122.5005	0.715	2	122.5005	0.511	2	122.0674	0.988	24	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5,6a]O)2(OS)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(SC[6a]OO)	N[5](C[5]C[5,6a]O)2(OS){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(SC[6a]OO)	119.1115	2.488	2	119.1115	6.192	2	119.1115	6.192	2	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]C)(OC)	C[5](C[5]N[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]C)(OC){1|H<1>,1|O<2>}	C[5](C[5]N[5]H)(N[5]C[5]O)(H){1|C<4>,1|O<2>}	O(N[5]C[5]2)(CH3)	125.6900	0.146	2	125.4463	0.189	3	125.3596	0.598	7	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]C)(OC)	C[5](C[5]N[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]C)(OC){1|Pd<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]O)(H){1|Pd<4>,1|C<3>}	O(N[5]C[5]2)(CH3)	124.9590	0.000	1	125.4463	0.189	3	125.3596	0.598	7	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(OC)	C[5](C[5]N[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5]H)(C[5]N[5]H)(OC){1|H<1>,1|O<2>}	C[5](C[5]N[5]H)(N[5]C[5]O)(H){1|H<1>,1|O<2>}	O(N[5]C[5]2)(CC[6a]HH)	125.5255	1.705	2	125.5255	2.906	2	125.3596	0.598	7	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]S)(OC)	C[5](C[5]N[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]S)(OC){1|H<1>,1|O<2>}	C[5](C[5]N[5]H)(N[5]C[5]O)(H){1|O<2>,1|S<2>}	O(N[5]C[5]2)(CH3)	125.0635	0.220	2	125.0635	0.048	2	125.3596	0.598	7	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(OC)	C[5](N[5]C[5]O)2(H)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5]H)(C[5]N[5]H)(OC){1|H<1>,1|O<2>}	C[5](N[5]C[5]O)2(H){2|H<1>}	O(N[5]C[5]2)(CC[6a]HH)	122.5775	2.271	2	122.5775	5.155	2	122.5775	5.155	2	122.5688	3.499	36	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	4:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:N[5]-3:	N[5](C[5]C[5,6a]O)2(OC[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(C[5]C[5]2C)(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(OC[5]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]2C)(N[5]C[5]2)	121.2877	1.172	3	121.2877	1.373	3	121.5780	0.888	5	121.8875	1.252	11	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	4:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:N[5]-3:	N[5](C[5]C[5,6a]O)2(OC[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(C[5]C[5]2H)(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(OC[5]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]2H)(N[5]C[5]2)	122.0135	0.416	2	122.0135	0.173	2	121.5780	0.888	5	121.8875	1.252	11	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	4:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	C[6]-4:N[5]-3:	N[5](C[5]C[5,6a]O)2(OC[6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(C[6]C[6]2H)(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(OC[6]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(C[6]C[6]2H)(N[5]C[5]2)	121.8800	1.426	2	121.8800	2.032	2	122.1453	1.618	6	121.8875	1.252	11	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	4:3:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	C[6]-4:N[5]-3:	N[5](C[5]C[5,6a]O)2(OC[6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(C[6]C[6]O[6]H)(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(OC[6]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	O(C[6]C[6]O[6]H)(N[5]C[5]2)	122.2780	1.396	4	122.2780	1.950	4	122.1453	1.618	6	121.8875	1.252	11	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:2:	3:4:	C[5]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:S-2:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]S)(OC)	C[5](N[5]C[5]O)2(SC)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]S)(OC){1|H<1>,1|O<2>}	C[5](N[5]C[5]O)2(SC){2|H<1>}	O(N[5]C[5]2)(CH3)	122.7770	0.035	2	122.7770	0.001	2	122.7770	0.001	2	122.7770	0.001	2	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:C-3:	N[5]-3:H-1:	N[5](C[5]C[5]C)(C[5]N[5]C)(OH)	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]C)(C[5]N[5]C)(OH){1|C<4>,1|H<1>}	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO){1|C<4>,1|H<1>}	O(N[5]C[5]2)(H)	125.9200	0.000	1	125.9200	0.000	1	126.2310	0.193	2	125.4505	1.012	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:C-3:	N[5]-3:H-1:	N[5](C[5]C[5]C)(C[5]N[5]C)(OH)	C[5](C[5]N[5]C)(N[5]C[5]O)(COO)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]C)(C[5]N[5]C)(OH){1|C<4>,1|H<1>}	C[5](C[5]N[5]C)(N[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(N[5]C[5]2)(H)	126.5420	0.000	1	126.5420	0.000	1	126.2310	0.193	2	125.4505	1.012	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C[5]-3:O-2:	C[5a]-3:C[5]-3:N[5]-3:	N[5]-3:H-1:	N[5](C[5]C[5a]C[5])(C[5]N[5]C)(OH)	C[5](C[5a]C[5a]O[5a])(C[5]N[5]C)(N[5]C[5]O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5a]C[5])(C[5]N[5]C)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5a]C[5a]O[5a])(C[5]N[5]C)(N[5]C[5]O){1|C<4>,2|C<3>,2|H<1>}	O(N[5]C[5]2)(H)	125.1200	0.000	1	125.1200	0.000	1	125.1200	0.000	1	125.4505	1.012	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C[5]-3:O-2:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:H-1:	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(OH)	C[5](C[6a]C[6a]2)(C[5]S[5]H)(N[5]C[5]O)	O(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(OH){1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]H)(N[5]C[5]O){1|N<3>,2|C<3>,2|H<1>}	O(N[5]C[5]2)(H)	124.2200	0.000	1	124.2200	0.000	1	124.2200	0.000	1	125.4505	1.012	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6]-3:N[5]-3:C-3:	N[5]-3:C-4:	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH){1|O<1>,2|C<4>}	O(N[5]C[5]2)(CH3)	120.9340	0.000	1	120.9340	0.000	1	120.9340	0.000	1	121.7009	1.330	8	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-3:	N[5]-3:C-4:	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CCH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CCH){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	122.2110	0.000	1	122.2110	0.000	1	122.0460	0.054	2	121.7009	1.330	8	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-3:	N[5]-3:C-4:	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]H){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	121.8810	0.000	1	121.8810	0.000	1	122.0460	0.054	2	121.7009	1.330	8	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[5]-3:O-2:	C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(OC)	C[5](C[6a]C[6a]2)(C[5]S[5]H)(N[5]C[5]O)	O(N[5]C[5]2)(CCHH)	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(OC){1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]S[5]H)(N[5]C[5]O){1|S<1>,2|C<3>,2|H<1>}	O(N[5]C[5]2)(CCHH)	121.1343	0.742	4	121.1343	0.551	4	121.1343	0.551	4	121.7009	1.330	8	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:C-3:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]C)(OC)	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]C)(OC){1|Pd<4>,1|H<1>}	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO){2|H<1>}	O(N[5]C[5]2)(CH3)	124.0440	0.000	1	124.0440	0.000	1	124.0440	0.000	1	121.7009	1.330	8	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:4:	3:1:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:	N[5]-3:H-1:	N[5](C[5]C[5]C)(C[5]S[5]S)(OH)	C[5](C[5]S[5]C)(N[5]C[5]O)(CH3)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]C)(C[5]S[5]S)(OH){1|C<4>}	C[5](C[5]S[5]C)(N[5]C[5]O)(CH3){1|S<1>}	O(N[5]C[5]2)(H)	119.9970	0.000	1	119.9970	0.000	1	119.9970	0.000	1	122.2760	2.455	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:4:	3:1:	C[5]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:C-4:	N[5]-3:H-1:	N[5](C[5]C[5]C)(C[5]N[5]C)(OH)	C[5](N[5]C[5]H)(N[5]C[5]O)(CCHH)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]C)(C[5]N[5]C)(OH){1|C<4>,1|H<1>}	C[5](N[5]C[5]H)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>}	O(N[5]C[5]2)(H)	122.8080	0.358	2	122.8080	0.128	2	123.0357	0.220	3	122.2760	2.455	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:4:	3:1:	C[5]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:C-4:	N[5]-3:H-1:	N[5](C[5]C[5a]C[5])(C[5]N[5]C)(OH)	C[5](N[5]C[5]H)(N[5]C[5]O)(CCHH)	O(N[5]C[5]2)(H)	N[5](C[5]C[5a]C[5])(C[5]N[5]C)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](N[5]C[5]H)(N[5]C[5]O)(CCHH){1|C<3>,1|C<4>}	O(N[5]C[5]2)(H)	123.4910	0.000	1	123.4910	0.000	1	123.0357	0.220	3	122.2760	2.455	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:4:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:	N[5]-3:C-4:	N[5](C[5]C[5]C)(C[5]S[5]S)(OC)	C[5](C[5]S[5]H)(N[5]C[5]O)(CH3)	O(N[5]C[5]2)(CCCH)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC){1|H<1>}	C[5](C[5]S[5]H)(N[5]C[5]O)(CH3){1|S<1>}	O(N[5]C[5]2)(CCCH)	118.8930	0.000	1	118.8930	0.000	1	118.8930	0.000	1	121.1790	3.975	3	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:4:	3:4:	C[5]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:C-4:	N[5]-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]C)(OC)	C[5](N[5]C[5]O)2(CH3)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]C)(OC){1|H<1>,1|O<2>}	C[5](N[5]C[5]O)2(CH3){2|H<1>}	O(N[5]C[5]2)(CH3)	122.3220	0.332	2	122.3220	0.110	2	122.3220	0.110	2	121.1790	3.975	3	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:4:	4:3:	C[5]-3:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:	C[6]-4:N[5]-3:	N[5](C[5]C[5]C)(C[5]S[5]S)(OC[6])	C[5](C[5]S[5]H)(N[5]C[5]O)(CH3)	O(C[6]C[6]O[6]H)(N[5]C[5]2)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC[6]){1|H<1>}	C[5](C[5]S[5]H)(N[5]C[5]O)(CH3){1|S<1>}	O(C[6]C[6]O[6]H)(N[5]C[5]2)	121.2510	0.000	1	121.2510	0.000	1	121.2510	0.000	1	121.2510	0.000	1	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	C[5,6,6]-4:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5,6,6]O)2(OH)	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5,6,6]O)2(OH){2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(N[5]C[5]2)(H)	122.0745	0.282	2	122.0745	0.080	2	122.0745	0.080	2	121.9432	0.748	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]O)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]O)2(OH){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|N<3>,1|O<1>}	O(N[5]C[5]2)(H)	123.1880	0.335	2	122.1365	0.872	8	121.9169	0.901	10	121.9432	0.748	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]O)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]O)2(OH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(H)	121.7860	0.780	6	122.1365	0.872	8	121.9169	0.901	10	121.9432	0.748	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:1:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]O)2(OH)	C[5](C[5]C[5]HN)(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]O)2(OH){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(H)	121.0385	0.274	2	121.0385	0.075	2	121.9169	0.901	10	121.9432	0.748	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5,6a]-3:C[5]-3:O-2:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(OC)	C[5](C[5,6]C[5,5,6]C[5,6a]C[6,6])(N[5]C[5,6a]O)(O)	O(N[5]C[5,6a]C[5])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(OC){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,5,6]C[5,6a]C[6,6])(N[5]C[5,6a]O)(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(N[5]C[5,6a]C[5])(CH3)	120.1500	0.000	1	120.1500	0.000	1	120.1500	0.000	1	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5,6a]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC)	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O)	O(N[5]C[5,6a]C[5])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(N[5]C[5,6a]C[5])(CH3)	123.0525	0.453	2	123.0525	0.205	2	123.0525	0.205	2	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC)	C[5](C[5,5]C[5]3)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	C[5](C[5,5]C[5]3)(N[5]C[5]O)(O){1|O<1>,2|C<4>,6|H<1>}	O(N[5]C[5]2)(CC[6a]HH)	121.9710	0.000	1	121.9710	0.000	1	121.9710	0.000	1	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC)	C[5](C[5]C[5,5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5]O)(O){1|O<1>,2|C<4>}	O(N[5]C[5]2)(CC[6a]HH)	121.6990	0.000	1	121.6990	0.000	1	122.0476	0.085	5	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]O)2(OC){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|O<1>}	O(N[5]C[5]2)(CH3)	122.1870	0.000	1	122.1477	0.093	3	122.0476	0.085	5	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]O)2(OC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CH3)	122.1280	0.429	2	122.1477	0.093	3	122.0476	0.085	5	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]O)2(OC)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]O)2(OC){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[6a]C[5]C)(N[5]C[5]O)(O){1|O<1>,2|C<3>,2|H<1>}	O(N[5]C[5]2)(CH3)	122.0960	0.000	1	122.0960	0.000	1	122.0476	0.085	5	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5]O)2(OS)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(SC[6a]OO)	N[5](C[5]C[5]O)2(OS){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|N<3>,1|O<1>}	O(N[5]C[5]2)(SC[6a]OO)	120.8810	0.000	1	120.3953	1.592	3	120.0215	1.620	4	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5]O)2(OS)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(SC[6a]OO)	N[5](C[5]C[5]O)2(OS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(SC[6a]OO)	120.1525	1.682	2	120.3953	1.592	3	120.0215	1.620	4	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5]O)2(OS)	C[5](C[5]C[5]HN)(N[5]C[5]O)(O)	O(N[5]C[5]2)(SC[6a]OO)	N[5](C[5]C[5]O)2(OS){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(SC[6a]OO)	118.9000	0.000	1	118.9000	0.000	1	120.0215	1.620	4	121.4269	1.870	13	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	4:3:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	C[6]-4:N[5]-3:	N[5](C[5]C[5]O)2(OC[6])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(C[6]C[6]O[6]H)(N[5]C[5]2)	N[5](C[5]C[5]O)2(OC[6]){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(C[6]C[6]O[6]H)(N[5]C[5]2)	120.7710	0.822	2	120.7710	0.675	2	120.7710	0.675	2	120.7710	0.675	2	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:2:4:	3:1:	C[5]-4:C[5]-3:O-2:	N[5]-3:N[5]-2:C-4:	N[5]-3:H-1:	N[5](C[5]C[5]CC)(C[5]N[5]C)(OH)	C[5](N[5]C[5]O)(N[5]C[5])(CH3)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CC)(C[5]N[5]C)(OH){2|C<4>}	C[5](N[5]C[5]O)(N[5]C[5])(CH3){4|C<4>}	O(N[5]C[5]2)(H)	120.0060	0.000	1	120.0060	0.000	1	120.0060	0.000	1	120.0060	0.000	1	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	N[5]-3:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH)	C[5](N[5]C[5]O)2(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH){1|O<2>,2|H<1>}	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	O(N[5]C[5]2)(H)	118.7720	0.000	1	118.7720	0.000	1	117.0730	2.550	3	117.0730	2.550	3	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	N[5]-3:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(OH)	C[5](N[5]C[5]O)2(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]N[5]O)(OH){1|C<4>,1|H<1>,1|O<2>}	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	O(N[5]C[5]2)(H)	116.2235	0.878	2	116.2235	0.770	2	117.0730	2.550	3	117.0730	2.550	3	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	B[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]H)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]O)(H)	O(N[5]B[5]C[5])(CH3)	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]H)(OC){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]O)(H){1|H<1>,4|C<3>}	O(N[5]B[5]C[5])(CH3)	126.8130	0.000	1	126.8130	0.000	1	126.8130	0.000	1	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6]O)(O)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6]O)(O){1|C<4>,1|H<1>,3|C<3>}	O(N[5]C[5,6]C[5])(CH3)	117.1370	0.000	1	117.1370	0.000	1	118.6730	4.719	2	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]O)(O)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)(OC){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]O)(O){1|H<1>,2|C<3>,2|C<4>}	O(N[5]C[5,6]C[5])(CH3)	120.2090	0.000	1	120.2090	0.000	1	118.6730	4.719	2	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	N[5,6]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5,6]O)(OC)	C[5](N[5,6]C[5,6]C[6])(N[5]C[5,6]O)(O)	O(N[5]C[5,6]C[5])(CC[6a]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5,6]O)(OC){2|C<4>,4|H<1>}	C[5](N[5,6]C[5,6]C[6])(N[5]C[5,6]O)(O){1|S<3>,2|C<4>,4|H<1>}	O(N[5]C[5,6]C[5])(CC[6a]HH)	112.5630	0.000	1	112.5630	0.000	1	112.5630	0.000	1	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|C<4>,2|C<3>,2|H<1>}	O(N[5]C[5]2)(CH3)	122.1017	0.417	3	122.1017	0.174	3	121.7793	0.629	7	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CN)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CN)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(N[5]C[5]2)(CH3)	121.7890	0.000	1	121.7890	0.000	1	121.7793	0.629	7	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(N[5]C[5]2)(CC[6a]HH)	120.1610	0.000	1	120.1610	0.000	1	121.7793	0.629	7	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(N[5]C[5]2)(CH3)	122.4790	0.000	1	122.1000	0.287	2	121.7793	0.629	7	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<2>,3|C<3>}	O(N[5]C[5]2)(CH3)	121.7210	0.000	1	122.1000	0.287	2	121.7793	0.629	7	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC)	C[5](C[5]C[6a]C[5])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(N[5]C[5]O)(O){1|H<1>,1|O<2>,3|C<3>}	O(N[5]C[5]2)(CC[6a]HH)	120.4720	0.000	1	120.4720	0.000	1	120.4720	0.000	1	120.8041	11.669	12	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:4:1:	3:1:	C[5,5]-4:C[5]-3:O-2:	N[5]-3:C[5]-4:O-1:	N[5]-3:H-1:	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OH)	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	O(N[5]C[5,5]C[5])(H)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OH){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){1|C<3>,1|C<4>}	O(N[5]C[5,5]C[5])(H)	124.3420	0.000	1	124.3420	0.000	1	124.3420	0.000	1	124.3420	0.000	1	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:4:1:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5]-3:C[5]-4:O-1:	N[5]-3:C-4:	N[5](C[5,5]C[5,6a]C[3,5]O[5])(C[5]C[5]O)(OC)	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5,6a]C[3,5]O[5])(C[5]C[5]O)(OC){2|C<3>,2|O<2>,3|C<4>}	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){1|C<3>,1|C<4>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	123.6045	0.562	2	123.6045	0.316	2	123.6570	0.166	3	122.5503	5.010	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:4:1:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5]-3:C[5]-4:O-1:	N[5]-3:C-4:	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OC)	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OC){1|O<2>,2|C<4>,3|C<3>}	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){2|C<3>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	123.7620	0.000	1	123.7620	0.000	1	123.6570	0.166	3	122.5503	5.010	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:4:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	N[5]-3:C[5]-4:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(OC)	C[5](N[5]C[5,6]O)(C[5]C[5]HH)(O)	O(N[5]C[5,6]C[5])(CC[6a]CH)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(OC){1|C<3>,2|C<4>,7|H<1>}	C[5](N[5]C[5,6]O)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	O(N[5]C[5,6]C[5])(CC[6a]CH)	119.2300	0.000	1	119.2300	0.000	1	119.2300	0.000	1	122.5503	5.010	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,3|C<4>}	O(N[5]C[5]2)(H)	121.3830	0.539	2	121.3830	0.290	2	121.3830	0.290	2	121.3830	0.290	2	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O){1|C<3>,4|H<1>}	O(N[5]C[5]2)(CH3)	121.9790	0.000	1	121.9790	0.000	1	121.9790	0.000	1	121.9153	0.796	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]CC)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CCHH)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]O)(O){1|C<4>,1|H<1>,1|O<1>}	O(N[5]C[5]2)(CCHH)	123.0780	0.000	1	123.0780	0.000	1	121.8940	1.192	3	121.9153	0.796	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){1|N<3>,3|H<1>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)(O){1|C<4>,2|C<3>,3|H<1>}	O(N[5]C[5]2)(CH3)	120.9270	0.000	1	120.9270	0.000	1	121.8940	1.192	3	121.9153	0.796	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC)	C[5](C[5]C[5]CH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(O){1|C<3>,3|H<1>}	O(N[5]C[5]2)(CC[6a]HH)	121.6770	0.000	1	121.6770	0.000	1	121.8940	1.192	3	121.9153	0.796	4	121.9937	4.230	142	121.9937	4.230	142
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O(N[5]C[5]2)(CH3)	120.7515	0.103	2	120.7515	0.011	2	120.7515	0.011	2	120.7515	0.011	2	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[5]-3:O-2:	C[5,6]-3:N[5]-3:C-3:	N[5]-3:C-4:	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH){1|O<1>,2|C<4>}	O(N[5]C[5]2)(CH3)	120.9415	1.406	2	120.9415	1.978	2	120.9415	1.978	2	120.9415	1.978	2	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5,6a]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC)	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O)	O(N[5]C[5,6a]C[5])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(N[5]C[5,6a]C[5])(CH3)	121.8670	0.000	1	121.8670	0.000	1	121.8670	0.000	1	119.6553	1.466	7	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5]O)2(OS)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(SCOO)	N[5](C[5]C[5]O)2(OS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(SCOO)	119.0665	0.276	2	119.0665	0.076	2	119.2867	0.618	6	119.6553	1.466	7	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5]O)2(OS)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(SC[6a]OO)	N[5](C[5]C[5]O)2(OS){1|N<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|N<2>,1|O<1>}	O(N[5]C[5]2)(SC[6a]OO)	120.4180	0.000	1	119.6590	1.021	3	119.2867	0.618	6	119.6553	1.466	7	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5]O)2(OS)	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(SC[6a]OO)	N[5](C[5]C[5]O)2(OS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(SC[6a]OO)	119.2795	1.085	2	119.6590	1.021	3	119.2867	0.618	6	119.6553	1.466	7	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:S-4:	N[5](C[5]C[5]O)2(OS)	C[5](C[5]C[5]HN)(N[5]C[5]O)(O)	O(N[5]C[5]2)(SC[6a]OO)	N[5](C[5]C[5]O)2(OS){1|N<2>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	O(N[5]C[5]2)(SC[6a]OO)	118.6100	0.000	1	118.6100	0.000	1	119.2867	0.618	6	119.6553	1.466	7	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	N[5]-3:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH)	C[5](N[5]C[5]C)(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|O<1>}	O(N[5]C[5]2)(H)	115.7810	0.000	1	115.7810	0.000	1	117.3265	4.777	2	117.3265	4.777	2	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	N[5]-3:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH)	C[5](N[5]C[5]O)2(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH){1|O<2>,2|H<1>}	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	O(N[5]C[5]2)(H)	118.8720	0.000	1	118.8720	0.000	1	117.3265	4.777	2	117.3265	4.777	2	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	N[5,5a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[5,5a]C[6]2)(C[5]N[5,5a]O)(OC)	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5,6]O)(O)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,5a]C[6]2)(C[5]N[5,5a]O)(OC){2|H<1>,4|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5,6]O)(O){5|C<3>}	O(N[5]C[5,6]C[5])(CH3)	115.7220	0.000	1	115.7220	0.000	1	115.7220	0.000	1	117.2480	6.868	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<2>,3|C<3>}	O(N[5]C[5]2)(CH3)	119.4240	0.433	2	119.4240	0.187	2	119.4240	0.187	2	117.2480	6.868	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC)	C[5](C[5]C[5]H)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC){1|H<1>,1|O<2>}	C[5](C[5]C[5]H)(N[5]C[5]O)(O){1|C<4>,2|O<2>}	O(N[5]C[5]2)(CH3)	117.2300	0.000	1	117.2300	0.000	1	117.2300	0.000	1	117.2480	6.868	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]N[5]O)(OC)	C[5](N[5]C[5]O)2(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OC){1|O<2>,2|H<1>}	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	O(N[5]C[5]2)(CC[6a]HH)	118.8780	0.000	1	118.8780	0.000	1	115.8440	18.410	2	117.2480	6.868	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]HH)(C[5]N[5]O)(OC)	C[5](N[5]C[5]O)2(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5]HH)(C[5]N[5]O)(OC){1|C<4>,1|H<1>,1|O<2>}	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	O(N[5]C[5]2)(CC[6a]HH)	112.8100	0.000	1	112.8100	0.000	1	115.8440	18.410	2	117.2480	6.868	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	3:4:1:	3:4:	C[5,5]-4:C[5]-3:O-2:	N[5]-3:C[5]-4:O-1:	N[5]-3:C-4:	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC)	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){1|C<3>,1|N<3>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	118.7220	0.000	1	118.7220	0.000	1	118.7220	0.000	1	118.7220	0.000	1	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:H-1:	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(O)	O(N[5]C[5]2)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH){1|C<3>,1|N<2>,3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|H<1>}	O(N[5]C[5]2)(H)	119.3250	0.000	1	119.3250	0.000	1	119.3250	0.000	1	119.3250	0.000	1	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(OC)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(O)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(OC){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(O){1|C<3>,1|H<1>,2|C<4>}	O(N[5]C[5,6]C[5])(CH3)	117.0430	0.000	1	117.0430	0.000	1	120.1427	7.343	3	119.7730	5.472	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[5](C[5]N[5,6]CH)(N[5]C[5,6]O)(O)	O(N[5]C[5,6]C[5])(CC[6a]HH)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]N[5,6]CH)(N[5]C[5,6]O)(O){1|C<3>,1|H<1>,1|S<4>}	O(N[5]C[5,6]C[5])(CC[6a]HH)	121.3220	0.000	1	121.3220	0.000	1	120.1427	7.343	3	119.7730	5.472	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]O)(O)	O(N[5]C[5,6]C[5])(CC[6a]HH)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]O)(O){1|C<3>,1|H<1>,1|S<4>}	O(N[5]C[5,6]C[5])(CC[6a]HH)	122.0630	0.000	1	122.0630	0.000	1	120.1427	7.343	3	119.7730	5.472	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]CC)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]O)(O){1|C<4>,3|H<1>}	O(N[5]C[5]2)(CH3)	118.1250	1.431	2	118.1250	2.048	2	119.4033	5.927	3	119.7730	5.472	6	119.1037	4.671	27	119.1037	4.671	27
542	818	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]O[5]CC)(N[5]C[5]O)(O)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]O)(O){1|C<3>,1|H<1>}	O(N[5]C[5]2)(CC[6a]HH)	121.9600	0.000	1	121.9600	0.000	1	119.4033	5.927	3	119.7730	5.472	6	119.1037	4.671	27	119.1037	4.671	27
542	818	894	5:SP2_SP2_SPD6	N[5,5,6]	C[5,6]	P[3x5]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[3x5]-6:C[5,6]-3:C[5,6]-3:	N[5,5,6]-3:C[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2	C[5,6](N[5,5,6]C[5,6]P[3x5])(C[5,6]N[5,6]C[6])(C[6]C[6]H)	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,5,6](P[3x5]N[5,6]2C[6a]O[5]2)(C[5,6]C[5,6]C[6])2{2|H<1>,9|C<3>}	C[5,6](N[5,5,6]C[5,6]P[3x5])(C[5,6]N[5,6]C[6])(C[6]C[6]H){1|N<3>,2|H<1>,2|O<2>,5|C<3>}	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	118.5630	0.016	2	118.5630	0.000	2	118.5630	0.000	2	118.5630	0.000	2	118.5630	0.000	2	116.4818	3.623	5
542	818	894	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	P[3x5]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[3x5]-6:C[5,6]-3:C[6]-3:	C[5,6]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	C[5,6](C[5,6]N[5,5,6]C[6])(N[5,6]P[3x5]C[6])(C[6]C[6]H)	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	N[5,6](P[3x5]N[5,5,6]N[5,6]C[6a]O[5]2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,9|C<3>}	C[5,6](C[5,6]N[5,5,6]C[6])(N[5,6]P[3x5]C[6])(C[6]C[6]H){1|N<3>,2|O<2>,3|H<1>,4|C<3>}	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	115.1670	0.147	2	115.1670	0.022	2	115.1670	0.022	2	115.1670	0.022	2	115.1670	0.022	2	116.4818	3.623	5
542	818	894	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	P[5]	3:6:3:	3:3:3:	3:3:1:1:1:1:	C[5,6]-3:P[5]-6:C[6]-3:	N[5,6]-3:N[5,6]-3:C[6]-3:	C[5,6]-3:N[5,6]-3:F-1:F-1:F-1:F-1:	N[5,6](C[5,6]N[5,6]C[6])(P[5]C[5,6]F4)(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[6])(N[5,6]C[6]P[5])(C[6]C[6]H)	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4	N[5,6](C[5,6]N[5,6]C[6])(P[5]C[5,6]F4)(C[6]C[6]H){2|H<1>,3|C<3>}	C[5,6](N[5,6]C[5,6]C[6])(N[5,6]C[6]P[5])(C[6]C[6]H){3|C<3>,3|H<1>,4|F<1>}	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4{2|H<1>,4|C<3>}	114.9490	0.000	1	114.9490	0.000	1	114.9490	0.000	1	114.9490	0.000	1	114.9490	0.000	1	116.4818	3.623	5
542	818	899	0:SP2_SP-NON_SP2	N[5]	C[5,6]	C	3:3:1:	3:3:2:	3:	C[5,6]-3:C[5]-3:C-1:	C[5,6]-3:N[5]-3:N[6]-2:	N[5]-3:	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(C)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	C(N[5]C[5,6]C[5])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(C){1|Cu<5>,2|C<3>}	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Cu<5>,1|H<1>,1|O<2>,2|N<3>}	C(N[5]C[5,6]C[5])	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	118.1560	0.000	1	125.8618	36.581	4
542	818	899	0:SP2_SP-NON_SP2	N[5]	C[5]	C	3:3:1:	3:3:1:	3:	C[5,6]-3:C[5]-3:C-1:	N[5]-3:N[5]-3:H-1:	N[5]-3:	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(C)	C[5](N[5]C[5,6]Cu)(N[5]C[5,6]C)(H)	C(N[5]C[5,6]C[5])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(C){1|Cu<5>,2|C<3>}	C[5](N[5]C[5,6]Cu)(N[5]C[5,6]C)(H){1|C<3>,1|N<2>}	C(N[5]C[5,6]C[5])	131.8580	0.000	1	131.8580	0.000	1	131.8580	0.000	1	128.0150	29.537	2	128.4303	15.286	3	125.8618	36.581	4
542	818	899	0:SP2_SP-NON_SP2	N[5]	C[5]	C	3:3:1:	3:3:1:	3:	C[5]-3:C[5]-3:C-1:	C[5]-3:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[5]H)(C[5]N[5]C)(C)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)	N[5](C[5]C[5]H)(C[5]N[5]C)(C){1|Ir<8>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<8>,1|C<3>}	C(N[5]C[5]2)	124.1720	0.000	1	124.1720	0.000	1	124.1720	0.000	1	128.0150	29.537	2	128.4303	15.286	3	125.8618	36.581	4
542	818	899	0:SP2_SP-NON_SP2	N[5]	C[5]	C	3:3:1:	3:3:3:	3:	C[5]-3:C[5]-3:C-1:	N[5]-3:N[5]-3:C-3:	N[5]-3:	N[5](C[5]C[5]H)(C[5]N[5]C)(C)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO)	C(N[5]C[5]2)	N[5](C[5]C[5]H)(C[5]N[5]C)(C){1|Ir<8>,1|H<1>}	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO){2|H<1>}	C(N[5]C[5]2)	129.2610	0.000	1	129.2610	0.000	1	129.2610	0.000	1	129.2610	0.000	1	128.4303	15.286	3	125.8618	36.581	4
542	818	909	0:SP2_SP2_SP2	N[5]	C[5]	S	3:3:2:	3:3:1:	3:3:	C[5]-3:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:	N[5](C[5]C[5,6a]O)2(SC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	S(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(SC[6a]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)	124.2860	0.182	4	124.2860	0.033	4	124.2860	0.033	4	124.2860	0.033	4	123.9999	0.208	7	123.9999	0.208	7
542	818	909	0:SP2_SP2_SP2	N[5]	C[5]	S	3:3:2:	4:3:1:	3:3:	C[5]-3:C[5]-3:S-2:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:	N[5](C[5]C[5]O)2(SC[6a])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	S(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5]O)2(SC[6a]){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)	123.5225	0.575	2	123.5225	0.330	2	123.5225	0.330	2	123.5225	0.330	2	123.9999	0.208	7	123.9999	0.208	7
542	818	909	0:SP2_SP2_SP2	N[5]	C[5]	S	4:3:2:	3:3:1:	3:3:	S[5]-4:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C[6a]-3:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(O)	S(N[5]C[5]S[5])(C[6a]C[6a]2)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(O){1|H<1>,2|C<3>,2|O<1>}	S(N[5]C[5]S[5])(C[6a]C[6a]2)	123.8100	0.000	1	123.8100	0.000	1	123.8100	0.000	1	123.8100	0.000	1	123.9999	0.208	7	123.9999	0.208	7
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	3:3:1:	3:2:	C[5]-3:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:S-2:	N[5](C[5]C[5,6a]O)2(SS)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	S(N[5]C[5]2)(SC)	N[5](C[5]C[5,6a]O)2(SS){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	S(N[5]C[5]2)(SC)	124.3145	0.859	2	124.3145	0.738	2	124.0839	1.562	40	124.0839	1.562	40	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	3:3:1:	3:2:	C[5]-3:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:S-2:	N[5](C[5]C[5,6a]O)2(SS)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	S(N[5]C[5]2)(SC[6a])	N[5](C[5]C[5,6a]O)2(SS){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	S(N[5]C[5]2)(SC[6a])	124.2530	0.701	2	124.2530	0.492	2	124.0839	1.562	40	124.0839	1.562	40	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	3:3:1:	3:2:	C[5]-3:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:S-2:	N[5](C[5]C[5,6a]O)2(SS)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	S(N[5]C[5]2)(SN[5])	N[5](C[5]C[5,6a]O)2(SS){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	S(N[5]C[5]2)(SN[5])	124.0616	1.304	36	124.0616	1.700	36	124.0839	1.562	40	124.0839	1.562	40	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]O)2(SC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	S(N[5]C[5]2)(CCCH)	N[5](C[5]C[5,6a]O)2(SC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	S(N[5]C[5]2)(CCCH)	124.8700	0.725	2	124.8700	0.526	2	124.3880	0.888	6	124.3880	0.888	6	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]O)2(SC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	S(N[5]C[5]2)(CC[6a]3)	N[5](C[5]C[5,6a]O)2(SC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	S(N[5]C[5]2)(CC[6a]3)	124.2160	1.778	2	124.2160	3.160	2	124.3880	0.888	6	124.3880	0.888	6	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	3:3:1:	3:4:	C[5]-3:C[5]-3:S-2:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]O)2(SC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	S(N[5]C[5]2)(CFFH)	N[5](C[5]C[5,6a]O)2(SC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	S(N[5]C[5]2)(CFFH)	124.0780	0.195	2	124.0780	0.038	2	124.3880	0.888	6	124.3880	0.888	6	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	4:3:1:	3:2:	C[5]-3:C[5]-3:S-2:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-2:	N[5](C[5]C[5]O)2(SC)	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	S(N[5]C[5]2)(CN)	N[5](C[5]C[5]O)2(SC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|O<1>,2|H<1>}	S(N[5]C[5]2)(CN)	123.1750	2.495	2	123.1750	6.223	2	123.1750	6.223	2	123.1750	6.223	2	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	3:3:2:	4:3:1:	3:4:	C[5]-3:C[5]-3:S-2:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:	N[5](C[5]C[5,6]O)2(SC)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O)	S(N[5]C[5]2)(CCl2C)	N[5](C[5]C[5,6]O)2(SC){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	S(N[5]C[5]2)(CCl2C)	123.4025	1.025	2	123.4025	1.050	2	123.4025	1.050	2	123.4025	1.050	2	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP2_SP2_SP3	N[5]	C[5]	S	4:3:2:	3:2:1:	3:4:	C[5]-4:C[5]-3:S-2:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC)	C[5](N[5]C[5]S)(O[5]C[5])(O)	S(N[5]C[5]2)(CCCH)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC){2|C<3>}	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	S(N[5]C[5]2)(CCCH)	123.0500	0.000	1	123.0500	0.000	1	123.0500	0.000	1	123.0500	0.000	1	124.0370	1.534	51	124.0370	1.534	51
542	818	909	0:SP3_SP2_SP3	N[5]	C[5]	S	4:3:2:	3:3:2:	3:3:	C[5]-4:C[5]-3:S-2:	N[5]-3:N[5]-3:N-2:	N[5]-3:N-3:	N[5](C[5]C[5]HH)(C[5]N[5]N)(SN)	C[5](N[5]C[5]C)(N[5]C[5]S)(NN)	S(N[5]C[5]2)(NCN)	N[5](C[5]C[5]HH)(C[5]N[5]N)(SN){1|C<4>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]S)(NN){4|H<1>}	S(N[5]C[5]2)(NCN)	124.7830	0.000	1	124.7830	0.000	1	124.7830	0.000	1	124.7830	0.000	1	124.7830	0.000	1	124.7830	0.000	1
542	818	911	0:SP2_SP2_SPD6	N[5]	C[5]	Si	6:3:3:	3:3:1:	3:3:3:3:1:1:	Si-6:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5]-3:N[5]-3:N[5]-3:N[5]-3:Cl-1:Cl-1:	N[5](SiN[5]3Cl2)(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]C[5]Si)(C[5]N[5]H)(H)	Si(N[5]C[5]2)4(Cl)2	N[5](SiN[5]3Cl2)(C[5]C[5]H)(C[5]N[5]H){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(C[5]N[5]H)(H){1|C<4>,1|H<1>}	Si(N[5]C[5]2)4(Cl)2	126.3760	0.799	4	126.3760	0.639	4	126.3760	0.639	4	126.7940	0.957	8	126.7940	0.957	8	126.7940	0.957	8
542	818	911	0:SP2_SP2_SPD6	N[5]	C[5]	Si	6:3:3:	3:3:1:	3:3:3:3:1:1:	Si-6:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:N[5]-3:N[5]-3:N[5]-3:Cl-1:Cl-1:	N[5](SiN[5]3Cl2)(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]C[5]Si)(N[5]C[5]C)(H)	Si(N[5]C[5]2)4(Cl)2	N[5](SiN[5]3Cl2)(C[5]C[5]H)(C[5]N[5]H){1|C<4>,1|H<1>}	C[5](N[5]C[5]Si)(N[5]C[5]C)(H){2|H<1>}	Si(N[5]C[5]2)4(Cl)2	127.2120	1.062	4	127.2120	1.128	4	127.2120	1.128	4	126.7940	0.957	8	126.7940	0.957	8	126.7940	0.957	8
542	818	914	0:SP2_SP2_SP2	N[5,6]	C[5]	N[6]	3:3:2:	3:2:4:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-2:C-4:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]C)(N[6]C[6])	C[5](N[5,6]C[5,6]N[6])(N[5]N[5])(CH3)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]C)(N[6]C[6]){1|Ru<6>,2|C<4>}	C[5](N[5,6]C[5,6]N[6])(N[5]N[5])(CH3){1|Ru<6>,1|C<3>,1|S<2>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C){1|C<4>,1|N<2>,1|N<3>,1|S<2>,2|H<1>}	123.7170	0.000	1	123.7170	0.000	1	123.7170	0.000	1	123.7170	0.000	1	125.8198	4.865	5	125.8198	4.865	5
542	818	914	0:SP2_SP2_SP2	N[5,6]	C[5]	N[6]	3:3:2:	3:3:1:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-3:H-1:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]H)(N[6]C[6])	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]Ru)(H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]H)(N[6]C[6]){1|Ru<6>,2|C<4>}	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]Ru)(H){1|C<3>,1|S<2>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C){1|N<2>,1|N<3>,1|S<2>,3|H<1>}	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	125.8198	4.865	5	125.8198	4.865	5
542	818	914	0:SP2_SP2_SP2	N[5,6]	C[5]	N[6]	3:3:2:	3:3:2:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-3:N-2:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6])	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]H)(NN)	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N)	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6]){1|H<1>,2|N<3>}	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]H)(NN){1|C<3>,1|N<2>}	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N){1|N<3>,1|O<1>,3|N<2>}	126.2690	0.000	1	126.2690	0.000	1	126.2690	0.000	1	126.2690	0.000	1	125.8198	4.865	5	125.8198	4.865	5
542	818	914	0:SP2_SP2_SP2	N[5,6]	C[5]	N[6]	3:3:2:	3:3:3:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-3:N-3:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6])	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]H)(NHH)	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N)	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6]){1|H<1>,2|N<3>}	C[5](N[5,6]C[5,6]N[6])(N[5]N[5]H)(NHH){1|C<3>,1|N<2>}	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N){1|O<1>,2|N<2>,2|N<3>}	127.3300	0.000	1	127.3300	0.000	1	127.3300	0.000	1	127.3300	0.000	1	125.8198	4.865	5	125.8198	4.865	5
542	818	914	0:SP2_SP2_SP2	N[5,6]	C[5]	N[6]	4:3:2:	3:3:3:	4:3:	C[5,6]-4:C[5]-3:N[6]-2:	N[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-4:N[5,6]-3:	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5])(N[6]C[5,6])	C[5](N[5,6]C[5,6]N[6])(C[6a]C[6a]2)(C[5]O[5]O)	N[6](C[5,6]C[5,6]C[5]H)(N[5,6]C[5,6]C[5])	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5])(N[6]C[5,6]){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[5](N[5,6]C[5,6]N[6])(C[6a]C[6a]2)(C[5]O[5]O){1|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6]C[5]H)(N[5,6]C[5,6]C[5]){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	128.3960	0.000	1	128.3960	0.000	1	128.3960	0.000	1	128.3960	0.000	1	125.8198	4.865	5	125.8198	4.865	5
542	818	914	0:SP3_SP2_SP2	N[5,6]	C[5]	N[6]	4:3:2:	3:3:3:	3:3:	C[5,6]-4:C[5]-3:N[6]-2:	N[5,6]-3:C[6a]-3:C[5]-3:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5])(N[6]C[6])	C[5](N[5,6]C[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5])(N[6]C[6]){3|H<1>,5|C<3>}	C[5](N[5,6]C[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]H){1|C<4>,3|H<1>,5|C<3>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H){2|C<4>,4|C<3>}	119.2650	0.000	1	119.2650	0.000	1	119.2650	0.000	1	119.2650	0.000	1	119.2650	0.000	1	119.2650	0.000	1
542	818	914	6:SP2_SP2_SP2	N[5,6]	C[5,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-2:N[6]-2:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6])	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6])	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N)	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6]){1|H<1>,2|N<3>}	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N){1|N<3>,1|O<1>,3|N<2>}	125.4800	0.000	1	125.4455	0.002	2	125.4455	0.002	2	127.4447	11.991	3	127.5662	8.053	4	127.5662	8.053	4
542	818	914	6:SP2_SP2_SP2	N[5,6]	C[5,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-2:N[6]-2:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6])	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6])	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N)	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6]){1|H<1>,2|N<3>}	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6]){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]N[6]N){1|O<1>,2|N<2>,2|N<3>}	125.4110	0.000	1	125.4455	0.002	2	125.4455	0.002	2	127.4447	11.991	3	127.5662	8.053	4	127.5662	8.053	4
542	818	914	6:SP2_SP2_SP2	N[5,6]	C[5,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-2:S[6]-2:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]H)(N[6]C[6])	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(S[6]C[6])	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]H)(N[6]C[6]){1|Ru<6>,2|C<4>}	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(S[6]C[6]){1|Ru<6>,1|C<3>,3|H<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C){1|N<2>,1|N<3>,1|S<2>,3|H<1>}	131.4430	0.000	1	131.4430	0.000	1	131.4430	0.000	1	127.4447	11.991	3	127.5662	8.053	4	127.5662	8.053	4
542	818	914	6:SP2_SP2_SP2	N[5,6]	C[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	C[5,6]-3:C[5]-3:N[6]-2:	N[5,6]-3:N[5]-3:S[6]-2:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]C)(N[6]C[6])	C[5,6](N[5,6]C[5]N[6])(N[5]N[5]Ru)(S[6]C[6])	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)	N[5,6](C[5,6]N[5]S[6])(C[5]N[5]C)(N[6]C[6]){1|Ru<6>,2|C<4>}	C[5,6](N[5,6]C[5]N[6])(N[5]N[5]Ru)(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]C){1|C<4>,1|N<2>,1|N<3>,1|S<2>,2|H<1>}	127.9310	0.000	1	127.9310	0.000	1	127.9310	0.000	1	127.9310	0.000	1	127.5662	8.053	4	127.5662	8.053	4
542	818	917	5:SP2_SP2_SP3	N[5]	C[5]	P[4,5]	4:3:4:	3:4:1:	3:3:3:3:	P[4,5]-4:C[5]-3:C-4:	N[5]-3:C[5]-4:O-1:	C[5]-3:N[4]-3:N[4]-3:N[5]-3:	N[5](P[4,5]C[5]N[4]2)(C[5]C[5]O)(CC3)	C[5](N[5]P[4,5]C)(C[5]C[5]HO)(O)	P[4,5](C[5]C[5]C)(N[4]P[4]C)2(N[5]C[5]C)	N[5](P[4,5]C[5]N[4]2)(C[5]C[5]O)(CC3){1|C<3>,1|H<1>,1|O<2>,1|P<3>,2|C<4>}	C[5](N[5]P[4,5]C)(C[5]C[5]HO)(O){1|C<3>,2|N<3>}	P[4,5](C[5]C[5]C)(N[4]P[4]C)2(N[5]C[5]C){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	111.0360	0.000	1	111.0360	0.000	1	111.0360	0.000	1	111.0360	0.000	1	111.0360	0.000	1	111.0360	0.000	1
542	818	924	0:SP2_SP-NON_SP2	N[5]	C[5]	Br	3:3:1:	3:3:1:	3:	C[5]-3:C[5]-3:Br-1:	N[5]-3:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	C[5](N[5]C[5]Br)2(O)	Br(N[5]C[5]2)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,1|C<4>,1|H<1>}	C[5](N[5]C[5]Br)2(O){1|C<4>,1|H<1>,1|O<1>}	Br(N[5]C[5]2)	120.8460	0.000	1	120.9475	1.150	4	120.9475	1.150	4	120.9475	1.150	4	122.7648	3.518	28	122.7648	3.518	28
542	818	924	0:SP2_SP-NON_SP2	N[5]	C[5]	Br	3:3:1:	3:3:1:	3:	C[5]-3:C[5]-3:Br-1:	N[5]-3:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	C[5](N[5]C[5]Br)2(O)	Br(N[5]C[5]2)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,2|C<4>}	C[5](N[5]C[5]Br)2(O){1|O<1>,2|C<4>}	Br(N[5]C[5]2)	120.9813	1.311	3	120.9475	1.150	4	120.9475	1.150	4	120.9475	1.150	4	122.7648	3.518	28	122.7648	3.518	28
542	818	924	0:SP2_SP-NON_SP2	N[5]	C[5]	Br	3:3:1:	4:3:1:	3:	C[5]-3:C[5]-3:Br-1:	C[5]-4:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	C[5](C[5]N[5]CC)(N[5]C[5]Br)(O)	Br(N[5]C[5]2)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]Br)(O){1|Br<1>,1|O<1>}	Br(N[5]C[5]2)	126.0350	0.922	3	126.0350	0.850	3	123.6707	2.708	18	123.6707	2.708	18	122.7648	3.518	28	122.7648	3.518	28
542	818	924	0:SP2_SP-NON_SP2	N[5]	C[5]	Br	3:3:1:	4:3:1:	3:	C[5]-3:C[5]-3:Br-1:	C[5]-4:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	C[5](C[5]N[5]CH)(N[5]C[5]Br)(O)	Br(N[5]C[5]2)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(N[5]C[5]Br)(O){1|Br<1>,1|O<1>}	Br(N[5]C[5]2)	126.3940	0.000	1	126.3940	0.000	1	123.6707	2.708	18	123.6707	2.708	18	122.7648	3.518	28	122.7648	3.518	28
542	818	924	0:SP2_SP-NON_SP2	N[5]	C[5]	Br	3:3:1:	4:3:1:	3:	C[5]-3:C[5]-3:Br-1:	C[5]-4:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]O)2(Br)	C[5](C[5]C[5]HH)(N[5]C[5]Br)(O)	Br(N[5]C[5]2)	N[5](C[5]C[5]O)2(Br){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]Br)(O){1|O<1>,2|H<1>}	Br(N[5]C[5]2)	122.9696	1.010	14	122.9696	1.021	14	123.6707	2.708	18	123.6707	2.708	18	122.7648	3.518	28	122.7648	3.518	28
542	818	924	0:SP2_SP-NON_SP2	N[5]	C[5]	Br	4:3:1:	3:3:1:	3:	C[5]-4:C[5]-3:Br-1:	N[5]-3:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br)	C[5](N[5]C[5]Br)2(O)	Br(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	C[5](N[5]C[5]Br)2(O){1|O<1>,2|C<4>}	Br(N[5]C[5]2)	120.4960	0.455	3	120.4960	0.207	3	120.4960	0.207	3	121.2583	0.783	6	122.7648	3.518	28	122.7648	3.518	28
542	818	924	0:SP2_SP-NON_SP2	N[5]	C[5]	Br	4:3:1:	3:3:1:	3:	S[5]-4:C[5]-3:Br-1:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]Br)(O)	Br(N[5]C[5]S[5])	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]Br)(O){1|H<1>,2|C<3>,2|O<1>}	Br(N[5]C[5]S[5])	122.0207	0.076	3	122.0207	0.006	3	122.0207	0.006	3	121.2583	0.783	6	122.7648	3.518	28	122.7648	3.518	28
542	818	924	0:SP3_SP-NON_SP2	N[5]	C[5]	Br	4:3:1:	3:3:1:	3:	C[5]-4:C[5]-3:Br-1:	N[5]-3:N[5]-3:O-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br)	C[5](N[5]C[5]Br)2(O)	Br(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	C[5](N[5]C[5]Br)2(O){1|C<4>,1|H<1>,1|O<1>}	Br(N[5]C[5]2)	117.4450	0.000	1	117.4450	0.000	1	117.4450	0.000	1	117.4450	0.000	1	117.4450	0.000	1	117.4450	0.000	1
542	818	928	0:SP2_SP2_SPD6	N[5]	C[5]	Si[5,6]	6:3:3:	3:3:1:	3:3:3:2:2:3:	Si[5,6]-6:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:H-1:	N[5a]-3:N[5,6]-3:C[6a]-3:O[5]-2:O[6]-2:N[5]-3:	N[5](Si[5,6]N[5,6]C[6a]N[5a]O[5]O[6])(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]Si[5,6]C[5])(C[5]N[5]H)(H)	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2)	N[5](Si[5,6]N[5,6]C[6a]N[5a]O[5]O[6])(C[5]C[5]H)(C[5]N[5]H){1|C<4>,1|H<1>,8|C<3>}	C[5](N[5]Si[5,6]C[5])(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|H<1>,2|N<3>,2|O<2>}	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2){2|N<3>,2|O<1>,2|O<2>,4|H<1>,7|C<3>}	130.5680	0.000	1	130.5680	0.000	1	130.5680	0.000	1	126.5990	31.506	2	126.5990	31.506	2	126.5990	31.506	2
542	818	928	0:SP2_SP2_SPD6	N[5]	C[5]	Si[5,6]	6:3:3:	3:3:1:	3:3:3:2:2:3:	Si[5,6]-6:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:H-1:	N[5a]-3:N[5,6]-3:C[6a]-3:O[5]-2:O[6]-2:N[5]-3:	N[5](Si[5,6]N[5,6]C[6a]N[5a]O[5]O[6])(C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]Si[5,6]C[5])(N[5]C[5]C)(H)	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2)	N[5](Si[5,6]N[5,6]C[6a]N[5a]O[5]O[6])(C[5]C[5]H)(C[5]N[5]H){1|C<4>,1|H<1>,8|C<3>}	C[5](N[5]Si[5,6]C[5])(N[5]C[5]C)(H){1|C<3>,2|H<1>,2|N<3>,2|O<2>}	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2){2|N<3>,2|O<1>,2|O<2>,4|H<1>,7|C<3>}	122.6300	0.000	1	122.6300	0.000	1	122.6300	0.000	1	126.5990	31.506	2	126.5990	31.506	2	126.5990	31.506	2
542	818	928	5:SP2_SP2_SPD6	N[5,5]	C[5]	Si[3x5]	6:3:3:	3:3:1:	3:3:3:3:3:3:	Si[3x5]-6:C[5,6a]-3:C[5]-3:	N[5,5]-3:C[5,5a]-3:H-1:	N[5,5a]-3:N[5,5a]-3:N[5,5]-3:N[5,5]-3:C[6a]-3:C[6a]-3:	N[5,5](Si[3x5]N[5,5a]2N[5,5]C[6a]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]H)	C[5](N[5,5]C[5,6a]Si[3x5])(C[5,5a]N[5,5a]C[5a])(H)	Si[3x5](N[5,5a]C[5,5a]C[5a])2(N[5,5]C[5,6a]C[5])2(C[6a]C[6a]2)2	N[5,5](Si[3x5]N[5,5a]2N[5,5]C[6a]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]H){11|C<3>,1|H<1>}	C[5](N[5,5]C[5,6a]Si[3x5])(C[5,5a]N[5,5a]C[5a])(H){1|H<1>,2|N<3>,6|C<3>}	Si[3x5](N[5,5a]C[5,5a]C[5a])2(N[5,5]C[5,6a]C[5])2(C[6a]C[6a]2)2{10|C<3>,8|H<1>}	115.0156	0.311	7	115.0156	0.097	7	115.0156	0.097	7	115.0156	0.097	7	115.0156	0.097	7	115.6116	1.154	21
542	818	928	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	Si[5,5]	6:3:3:	3:3:3:	3:3:3:3:1:1:	Si[5,5]-6:C[5,6]-3:C[6]-3:	N[5,6]-3:C[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:N[5,6]-3:N[5,6]-3:Cl-1:Cl-1:	N[5,6](Si[5,5]N[5,6]3Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	C[5,6](N[5,6]Si[5,5]C[6])(C[5,6]N[5,6]C[6])(C[6]C[6]H)	Si[5,5](N[5,6]C[5,6]C[6])4(Cl)2	N[5,6](Si[5,5]N[5,6]3Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,7|C<3>}	C[5,6](N[5,6]Si[5,5]C[6])(C[5,6]N[5,6]C[6])(C[6]C[6]H){2|Cl<1>,2|N<3>,3|C<3>,3|H<1>}	Si[5,5](N[5,6]C[5,6]C[6])4(Cl)2{4|H<1>,8|C<3>}	114.5493	0.369	4	114.5493	0.136	4	114.5493	0.136	4	114.5493	0.136	4	114.7898	0.392	5	115.6116	1.154	21
542	818	928	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	Si[5,5]	6:3:3:	3:3:3:	3:3:3:3:2:2:	Si[5,5]-6:C[5,6]-3:C[6]-3:	C[5,5a]-3:N[5,6]-3:C[6]-3:	N[5,5a]-3:N[5,5a]-3:N[5,6]-3:N[5,6]-3:N-2:N-2:	N[5,6](Si[5,5]N[5,5a]2N[5,6]NN)(C[5,6]C[5,5a]C[6])(C[6]C[6]H)	C[5,6](C[5,5a]N[5,5a]N[5a])(N[5,6]Si[5,5]C[6])(C[6]C[6]H)	Si[5,5](N[5,5a]C[5,5a]N[5a])2(N[5,6]C[5,6]C[6])2(NN)2	N[5,6](Si[5,5]N[5,5a]2N[5,6]NN)(C[5,6]C[5,5a]C[6])(C[6]C[6]H){2|H<1>,3|N<2>,4|C<3>}	C[5,6](C[5,5a]N[5,5a]N[5a])(N[5,6]Si[5,5]C[6])(C[6]C[6]H){1|C<3>,2|H<1>,2|N<3>,4|N<2>}	Si[5,5](N[5,5a]C[5,5a]N[5a])2(N[5,6]C[5,6]C[6])2(NN)2{2|H<1>,4|C<3>,4|N<2>}	115.7520	0.000	1	115.7520	0.000	1	115.7520	0.000	1	115.7520	0.000	1	114.7898	0.392	5	115.6116	1.154	21
542	818	928	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	Si[5]	3:6:3:	3:3:3:	3:3:2:1:1:1:	C[5,6]-3:Si[5]-6:C[6]-3:	C[5,6]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:C-2:F-1:F-1:F-1:	N[5,6](C[5,6]C[5,6]C[6])(Si[5]N[5,6]CF3)(C[6]C[6]H)	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H)	Si[5](N[5,6]C[5,6]C[6])2(CC)(F)3	N[5,6](C[5,6]C[5,6]C[6])(Si[5]N[5,6]CF3)(C[6]C[6]H){2|H<1>,3|C<3>}	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H){1|C<2>,3|C<3>,3|F<1>,3|H<1>}	Si[5](N[5,6]C[5,6]C[6])2(CC)(F)3{2|H<1>,4|C<3>}	116.9415	0.187	2	116.9415	0.035	2	116.9415	0.035	2	116.9415	0.035	2	116.5318	0.931	9	115.6116	1.154	21
542	818	928	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	Si[5]	6:3:3:	3:3:3:	3:3:1:1:1:1:	Si[5]-6:C[5,6]-3:C[6]-3:	C[5,6]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:Cl-1:Cl-1:H-1:H-1:	N[5,6](Si[5]N[5,6]Cl2HH)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H)	Si[5](N[5,6]C[5,6]C[6])2(Cl)2(H)2	N[5,6](Si[5]N[5,6]Cl2HH)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,3|C<3>}	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H){2|Cl<1>,3|C<3>,5|H<1>}	Si[5](N[5,6]C[5,6]C[6])2(Cl)2(H)2{2|H<1>,4|C<3>}	117.9490	0.298	2	117.9490	0.089	2	117.9490	0.089	2	117.9490	0.089	2	116.5318	0.931	9	115.6116	1.154	21
542	818	928	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	Si[5]	6:3:3:	3:3:3:	3:3:3:3:2:2:	Si[5]-6:C[5,6]-3:C[6]-3:	C[5,6]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:N[5a]-3:N[5a]-3:N-2:N-2:	N[5,6](Si[5]N[5,6]N[5a]2NN)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H)	Si[5](N[5,6]C[5,6]C[6])2(N[5a]C[5a]N[5a])(N[5a]N[5a]2)(NN)2	N[5,6](Si[5]N[5,6]N[5a]2NN)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,3|N<2>,4|C<3>}	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H){2|N<2>,2|N<3>,3|C<3>,3|H<1>}	Si[5](N[5,6]C[5,6]C[6])2(N[5a]C[5a]N[5a])(N[5a]N[5a]2)(NN)2{1|C<4>,2|H<1>,3|N<2>,5|C<3>}	115.7585	0.469	2	115.7585	0.220	2	115.8010	0.076	5	115.8010	0.076	5	116.5318	0.931	9	115.6116	1.154	21
542	818	928	5:SP2_SP2_SPD6	N[5,6]	C[5,6]	Si[5]	6:3:3:	3:3:3:	3:3:3:3:2:2:	Si[5]-6:C[5,6]-3:C[6]-3:	C[5,6]-3:N[5,6]-3:C[6]-3:	N[5,6]-3:N[5,6]-3:N[5a]-3:N[5a]-3:N-2:N-2:	N[5,6](Si[5]N[5,6]N[5a]2NN)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H)	Si[5](N[5,6]C[5,6]C[6])2(N[5a]N[5a]2)2(NN)2	N[5,6](Si[5]N[5,6]N[5a]2NN)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,3|C<3>,4|N<2>}	C[5,6](C[5,6]N[5,6]C[6])(N[5,6]Si[5]C[6])(C[6]C[6]H){2|N<2>,2|N<3>,3|C<3>,3|H<1>}	Si[5](N[5,6]C[5,6]C[6])2(N[5a]N[5a]2)2(NN)2{2|H<1>,2|N<2>,6|C<3>}	115.8293	0.199	3	115.8293	0.039	3	115.8010	0.076	5	115.8010	0.076	5	116.5318	0.931	9	115.6116	1.154	21
542	818	930	0:SP2_SP2_SP2	N[5,6]	C[5,6]	C	4:3:3:	4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:N[5,6]-3:O-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	C[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O){1|C<4>,1|O<2>,4|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	130.2360	0.000	1	130.2360	0.000	1	130.0345	0.042	6	130.0345	0.042	6	130.0345	0.042	6	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5,6]	C[5,6]	C	4:3:3:	4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:N[5,6]-3:O-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|Br<1>,1|C<4>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O){1|Br<1>,1|C<4>,1|O<2>,3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	129.9257	0.150	4	129.9942	0.040	5	130.0345	0.042	6	130.0345	0.042	6	130.0345	0.042	6	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5,6]	C[5,6]	C	4:3:3:	4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:N[5,6]-3:O-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O){1|C<4>,1|O<2>,4|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	130.2680	0.000	1	129.9942	0.040	5	130.0345	0.042	6	130.0345	0.042	6	130.0345	0.042	6	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,5]	C	3:3:3:	4:3:3:	3:2:1:	C[5,6a]-3:C[5,5]-3:C-3:	C[5,5,6]-4:N[5]-3:C[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5,6]C[5])(COO)	C[5,5](C[5,5,6]C[5,6a]C[5,6]O[5,6])(N[5]C[5,6a]C)(C[5]C[5,6]H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5,6]C[5])(COO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6a]C[5,6]O[5,6])(N[5]C[5,6a]C)(C[5]C[5,6]H){2|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	127.1547	5.440	4	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,5]	C	3:4:3:	3:3:2:	3:3:1:	C[5,5]-3:C[5]-4:C-3:	N[5,5]-3:N[5]-3:N[5]-2:	N[5]-3:N[5]-3:S-1:	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S)	C[5,5](N[5,5]C[5]2)(N[5]C[5]C)(N[5]S[5])	C(N[5]C[5,5]C[5])2(S)	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S){1|C<3>,1|S<2>,2|H<1>}	C[5,5](N[5,5]C[5]2)(N[5]C[5]C)(N[5]S[5]){1|S<1>,4|H<1>}	C(N[5]C[5,5]C[5])2(S)	124.8500	0.000	1	124.8500	0.000	1	124.8500	0.000	1	124.8500	0.000	1	127.1547	5.440	4	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,5]	C	3:4:3:	4:2:3:	3:2:1:	C[5,5]-3:C[5]-4:C-3:	C[5,5]-4:N[5]-2:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a])(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a])(N[5]C[5]C){1|C<4>,3|H<1>,5|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	129.1610	0.206	2	129.1610	0.043	2	129.1610	0.043	2	129.1610	0.043	2	127.1547	5.440	4	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:3:3:	4:3:2:	3:4:1:	C[5,6a]-3:C[5,6]-3:C-3:	C[5,5,6]-4:N[5]-3:N[6]-2:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]N[6])(CCO)	C[5,6](C[5,5,6]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(N[6]N[6])	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]N[6])(CCO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5,6](C[5,5,6]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(N[6]N[6]){1|H<1>,2|C<4>,5|C<3>}	C(N[5]C[5,6a]C[5,6])(CH3)(O)	127.7460	0.000	1	127.7460	0.000	1	127.7460	0.000	1	127.7460	0.000	1	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:3:3:	4:3:3:	3:2:1:	C[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[6]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]H)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	122.1320	0.000	1	122.1320	0.000	1	122.6570	0.551	2	122.6720	0.276	3	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:3:3:	4:3:3:	3:2:1:	C[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[6]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	123.1820	0.000	1	123.1820	0.000	1	122.6570	0.551	2	122.6720	0.276	3	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:3:3:	4:3:3:	3:2:1:	C[5,6a]-3:C[5,6]-3:C-3:	C[5,6]-4:N[5]-3:C[6]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(COO)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]H)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]H){3|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	122.7020	0.000	1	122.7020	0.000	1	122.7020	0.000	1	122.6720	0.276	3	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:4:3:	3:3:2:	3:3:1:	C[5,6]-3:C[5]-4:C-3:	N[5,6]-3:N[5]-3:N[6]-2:	N[5]-3:N-3:S-1:	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CNS)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]C[6])	C(N[5]C[5,6]C[5])(NC[6a]H)(S)	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CNS){2|C<3>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]C[6]){1|N<2>,1|N<3>,1|S<1>,4|H<1>}	C(N[5]C[5,6]C[5])(NC[6a]H)(S)	128.6850	0.000	2	128.6850	0.000	2	128.6850	0.000	2	128.6850	0.000	2	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:4:3:	3:3:3:	3:3:2:	C[5,6]-3:C[5]-4:C-3:	C[5,6]-3:N[6]-3:N[5]-3:	N[5]-3:C-3:O-2:	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5]C[6])(N[6]C[6]Cu)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(CCH)(OCu)	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO){1|Cu<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(N[6]C[6]Cu)(N[5]C[5]C){1|C<3>,1|O<2>,5|H<1>}	C(N[5]C[5,6]C[5])(CCH)(OCu)	126.8220	0.000	1	126.8220	0.000	1	126.8220	0.000	1	126.8220	0.000	1	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:4:3:	3:3:3:	3:4:1:	C[5,6]-3:C[5]-4:C-3:	N[5,6]-3:C[6]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]H)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO){3|H<1>,4|C<3>}	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]H)(N[5]C[5]C){2|C<3>,5|H<1>}	C(N[5]C[5,6]C[5])(CH3)(O)	123.8740	0.000	1	123.8740	0.000	1	123.8740	0.000	1	123.8740	0.000	1	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:4:3:	3:3:3:	3:4:2:	C[5,6]-3:C[5]-4:C-3:	C[5,6]-3:N[6]-3:N[5]-3:	N[5]-3:C-4:O-2:	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5]C[6])(N[6]C[6]Cu)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(CH3)(OCu)	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO){1|Cu<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6])(N[6]C[6]Cu)(N[5]C[5]C){1|C<3>,6|H<1>}	C(N[5]C[5,6]C[5])(CH3)(OCu)	127.6620	0.000	1	127.6620	0.000	1	127.6620	0.000	1	127.6620	0.000	1	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5,6]	C	3:4:3:	4:3:3:	3:2:1:	C[5,6]-3:C[5]-4:C-3:	C[4,5,6]-4:C[6]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO)	C[5,6](C[4,5,6]C[6,6a]C[4,5]C[4])(C[6]C[6]H)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[4,5,6]C[6,6a]C[4,5]C[4])(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	124.9200	0.000	1	124.9200	0.000	1	124.9200	0.000	1	124.9200	0.000	1	125.6410	6.565	10	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:2:1:	3:3:1:	C[5]-3:C[5]-2:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]O[5]O)(C[5]C[5])(CC[6]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]O[5]O)(C[5]C[5])(CC[6]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2)(N[5]C[5]2)(H)	122.8460	0.000	1	122.8460	0.000	1	122.8460	0.000	1	122.8460	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:2:1:	3:4:1:	C[5]-3:N[5]-2:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]S[5]S)(N[5]C[5])(CCO)	C[5](N[5]N[5]C)(S[5]C[5])(S)	C(N[5]C[5]N[5])(CCHH)(O)	N[5](C[5]S[5]S)(N[5]C[5])(CCO){1|C<4>}	C[5](N[5]N[5]C)(S[5]C[5])(S){1|C<4>}	C(N[5]C[5]N[5])(CCHH)(O)	126.0605	0.175	2	126.0605	0.031	2	126.0605	0.031	2	126.0605	0.031	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:2:2:	3:3:2:	C[5]-3:C[5]-2:C-3:	N[5]-3:C[5]-2:O-2:	N[5]-3:C-3:C-2:	N[5](C[5]C[5]O)(C[5]C[5])(CCC)	C[5](N[5]C[5]C)(C[5]C[5])(OLi)	C(N[5]C[5]2)(CNO)(CC)	N[5](C[5]C[5]O)(C[5]C[5])(CCC){1|C<2>}	C[5](N[5]C[5]C)(C[5]C[5])(OLi){1|C<2>}	C(N[5]C[5]2)(CNO)(CC)	122.1690	0.000	1	122.1690	0.000	1	122.1690	0.000	1	122.1690	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]O)(N[5]C[5])(CSS)	C[5](C[5]C[5]N)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(SC)(S)	N[5](C[5]C[5]O)(N[5]C[5])(CSS){1|C<4>,1|N<2>}	C[5](C[5]C[5]N)(N[5]N[5]C)(O){1|C<4>}	C(N[5]C[5]N[5])(SC)(S)	129.6175	0.076	2	129.6175	0.006	2	129.6175	0.006	2	129.6175	0.006	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-2:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]C[5]H)(C[5]N[5])(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CC3)	N[5](C[5]C[5]H)(C[5]N[5])(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>}	C(N[5]C[5]2)(NC[6a])(CC3)	124.1270	0.000	1	124.1270	0.000	1	124.1270	0.000	1	124.1270	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]O)(N[5]C[5])(CNS)	C[5](C[5]C[5]N)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(NHH)(S)	N[5](C[5]C[5]O)(N[5]C[5])(CNS){1|C<4>,1|N<2>}	C[5](C[5]C[5]N)(N[5]N[5]C)(O){1|C<4>}	C(N[5]C[5]N[5])(NHH)(S)	129.8187	1.265	7	129.8187	1.600	7	129.8187	1.600	7	129.8187	1.600	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:1:	3:3:4:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-4:	N[5](C[5]N[5]H)(N[5]C[5])(CCC)	C[5](N[5]C[5]Co)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	N[5](C[5]N[5]H)(N[5]C[5])(CCC){1|Co<6>,1|H<1>}	C[5](N[5]C[5]Co)(N[5]N[5]C)(H){1|H<1>}	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	129.1110	0.906	4	129.1110	0.821	4	128.9609	0.524	7	128.9609	0.524	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:1:	3:3:4:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-4:	N[5](C[5]N[5]H)(N[5]C[5])(CCC)	C[5](N[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CC[6a]O)(CH3)	N[5](C[5]N[5]H)(N[5]C[5])(CCC){2|H<1>}	C[5](N[5]C[5]H)(N[5]N[5]C)(H){1|H<1>}	C(N[5]C[5]N[5])(CC[6a]O)(CH3)	128.2220	0.000	1	128.2220	0.000	1	128.9609	0.524	7	128.9609	0.524	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:1:	3:3:4:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-4:	N[5](C[5]N[5]H)(N[5]C[5])(CCC)	C[5](N[5]C[5]Ni)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	N[5](C[5]N[5]H)(N[5]C[5])(CCC){1|Ni<6>,1|H<1>}	C[5](N[5]C[5]Ni)(N[5]N[5]C)(H){1|H<1>}	C(N[5]C[5]N[5])(CC[6a]H)(CCHO)	129.0300	0.184	2	129.0300	0.034	2	128.9609	0.524	7	128.9609	0.524	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:1:	3:4:1:	C[5]-3:Se[5]-2:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	C(N[5]Se[5]C[5])(CCHH)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,2|C<3>}	C(N[5]Se[5]C[5])(CCHH)(O)	128.8810	0.000	1	128.8810	0.000	1	128.8810	0.000	1	128.8810	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:2:	3:3:3:	C[5]-3:O[5]-2:C-3:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:N-3:C-3:	N[5](C[5]C[6a]N[5])(O[5]C[5])(CCN)	C[5](C[6a]C[6a]2)(N[5]O[5]C)(N[5]C[5])	C(N[5]C[5]O[5])(NC[6a]S)(CCH)	N[5](C[5]C[6a]N[5])(O[5]C[5])(CCN){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]O[5]C)(N[5]C[5]){3|C<3>,3|H<1>}	C(N[5]C[5]O[5])(NC[6a]S)(CCH)	122.6180	0.000	1	122.6180	0.000	1	122.6180	0.000	1	122.6180	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:3:	3:3:1:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-3:N-3:	N[5]-3:N-3:S-1:	N[5](C[5]N[5]N)(N[5]C[5])(CNS)	C[5](N[5]C[5]H)(N[5]N[5]C)(NCH)	C(N[5]C[5]N[5])(NHH)(S)	N[5](C[5]N[5]N)(N[5]C[5])(CNS){1|H<1>,1|N<3>}	C[5](N[5]C[5]H)(N[5]N[5]C)(NCH){1|N<3>}	C(N[5]C[5]N[5])(NHH)(S)	130.5295	0.433	2	130.5295	0.188	2	130.5295	0.188	2	130.5295	0.188	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:2:3:	4:3:3:	3:2:1:	C[5]-3:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C)(N[5]C[5])(COO)	C[5](C[5]C[5]CC)(N[5]N[5]C)(CC[6a]H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]C)(N[5]C[5])(COO){1|O<2>,2|C<3>}	C[5](C[5]C[5]CC)(N[5]N[5]C)(CC[6a]H){1|O<2>}	C(N[5]C[5]N[5])(OC)(O)	127.0200	0.000	1	127.0200	0.000	1	127.0200	0.000	1	127.0200	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:2:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]N[5]H)(N[5]C[5]C)(COO)	C[5](N[5]N[5]C)(N[5]C[5])(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]H)(N[5]C[5]C)(COO){2|C<3>}	C[5](N[5]N[5]C)(N[5]C[5])(H){3|C<3>}	C(N[5]C[5]N[5])(OC)(O)	123.7280	0.000	1	123.7280	0.000	1	123.7280	0.000	1	123.7280	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:2:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:N-3:S-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CNS)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	C(N[5]C[5,6a]C[5])(NCC)(S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CNS){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	C(N[5]C[5,6a]C[5])(NCC)(S)	122.4620	0.000	1	122.4620	0.000	1	122.4620	0.000	1	121.2360	1.478	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:2:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	N[5]-3:Se[5]-2:S-1:	N[5]-3:C-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]S)(CCH)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(S)	C(N[5]C[5,6a]C[5])(CN[5]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]S)(CCH){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(S){2|C<3>}	C(N[5]C[5,6a]C[5])(CN[5]H)(H)	121.2150	0.000	1	121.2150	0.000	1	121.2150	0.000	1	121.2360	1.478	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:2:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O){2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,2|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.0310	0.000	1	120.0310	0.000	1	120.0310	0.000	1	121.2360	1.478	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:2:1:	3:3:3:	C[5,6a]-3:C[5]-3:C-3:	N[5]-3:N[5]-2:O-1:	N[5]-3:C[6a]-3:C-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a])(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)(N[5]C[5,6a])(O){2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN[6a]H)	121.8790	0.000	1	121.8790	0.000	1	121.8790	0.000	1	121.8790	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:2:2:	3:2:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:S[5]-2:N-2:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(C[5]S[5]N)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]S[5]N)(COO){1|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.8130	0.402	2	122.8130	0.161	2	122.8130	0.161	2	121.8160	3.063	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:2:2:	3:2:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:N[5]-2:S-2:	N[5]-3:O-2:O-1:	N[5](C[5]N[5]S)(N[5]C[5]C)(COO)	C[5](N[5]N[5]C)(N[5]C[5])(SN)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]S)(N[5]C[5]C)(COO){2|C<3>}	C[5](N[5]N[5]C)(N[5]C[5])(SN){3|C<3>}	C(N[5]C[5]N[5])(OC)(O)	119.8220	0.000	1	119.8220	0.000	1	119.8220	0.000	1	121.8160	3.063	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:H-1:H-1:	N[5](C[5]C[5]H)(C[5]N[5]C)(CHH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(H)2	N[5](C[5]C[5]H)(C[5]N[5]C)(CHH){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(H)2	125.1300	0.000	1	125.1300	0.000	1	128.5655	41.267	4	125.0783	76.583	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:H-1:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(H)2	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH){1|Re<7>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Re<7>,1|H<1>}	C(N[5]C[5]2)(H)2	127.2790	0.000	1	132.6240	57.138	2	128.5655	41.267	4	125.0783	76.583	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:H-1:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(H)2	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(H)2	137.9690	0.000	1	132.6240	57.138	2	128.5655	41.267	4	125.0783	76.583	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:H-1:H-1:	N[5](C[5]N[5]Ni)(C[5]C[5]H)(CHH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(H)2	N[5](C[5]N[5]Ni)(C[5]C[5]H)(CHH){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ni<4>,1|C<3>}	C(N[5]C[5]2)(H)2	123.8840	0.000	1	123.8840	0.000	1	128.5655	41.267	4	125.0783	76.583	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:H-1:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH)	C[5](N[5]C[5]C)(N[5]C[5]H)(H)	C(N[5]C[5]2)(H)2	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH){2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(H){2|H<1>}	C(N[5]C[5]2)(H)2	110.5810	0.000	1	110.5810	0.000	1	118.1040	113.191	2	125.0783	76.583	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:H-1:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH)	C[5](N[5]C[5]Re)(N[5]C[5]C)(H)	C(N[5]C[5]2)(H)2	N[5](C[5]C[5]H)(C[5]N[5]H)(CHH){1|Re<7>,1|H<1>}	C[5](N[5]C[5]Re)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(H)2	125.6270	0.000	1	125.6270	0.000	1	118.1040	113.191	2	125.0783	76.583	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.5930	1.065	10	126.5930	1.134	10	126.1306	3.372	11	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	121.5070	0.000	1	121.5070	0.000	1	126.1306	3.372	11	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5,5a]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO)	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO){4|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	C(N[5]C[5]2)(OC)(O)	122.5140	0.000	1	122.5140	0.000	1	122.5140	0.000	1	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(COO)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|S<1>}	C(N[5]C[5]2)(OC)(O)	125.0630	0.000	1	124.9280	0.036	2	124.4177	0.361	4	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(COO)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|H<1>,1|S<1>}	C(N[5]C[5]2)(OC)(O)	124.7930	0.000	1	124.9280	0.036	2	124.4177	0.361	4	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(C[5]S[5]N)(COO)	C[5](C[5]S[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]S[5]N)(COO){1|H<1>}	C[5](C[5]S[5]H)(N[5]C[5]C)(H){1|N<2>}	C(N[5]C[5]2)(OC)(O)	123.9075	0.070	2	123.9075	0.005	2	124.4177	0.361	4	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]O)2(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.8650	0.154	2	124.7912	3.102	6	124.7912	3.102	6	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]O)2(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]O)2(COO){2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	125.2542	2.075	4	124.7912	3.102	6	124.7912	3.102	6	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(COO)	C[5](N[5]C[5]C)(N[5]C[5]H)(S)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO){2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(S){2|H<1>}	C(N[5]C[5]2)(OC)(O)	125.9070	0.000	1	125.9070	0.000	1	125.7830	0.031	2	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(COO)	C[5](N[5]C[5]C)2(S)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]H)(C[5]N[5]S)(COO){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)2(S){2|H<1>}	C(N[5]C[5]2)(OC)(O)	125.6590	0.000	1	125.6590	0.000	1	125.7830	0.031	2	125.3306	3.078	24	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:S-2:	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNS)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NC[6a])(SNi)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNS){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Ni<4>,1|H<1>}	C(N[5]C[5]N[5])(NC[6a])(SNi)	129.4020	0.000	1	129.4020	0.000	1	129.4020	0.000	1	129.4020	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>,1|H<1>}	C(N[5]C[5]2)(NC[6a])(CH3)	124.4980	0.240	3	124.6990	0.200	4	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN){1|Ir<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<6>,1|H<1>}	C(N[5]C[5]2)(NC[6a])(CH3)	125.3020	0.000	1	124.6990	0.200	4	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Cu<3>,1|C<3>}	C(N[5]C[5]2)(NC[6a])(CH3)	121.7030	0.280	2	122.4933	1.913	3	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Cu<3>,1|C<4>}	C(N[5]C[5]2)(NC[6a])(CH3)	124.0740	0.000	1	122.4933	1.913	3	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Fe<4>,1|C<3>}	C(N[5]C[5]2)(NC[6a])(CH3)	122.9460	0.000	1	122.9460	0.000	1	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<6>,1|C<4>}	C(N[5]C[5]2)(NC[6a])(CH3)	121.6450	0.000	1	121.1813	0.356	3	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN){1|Ir<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){2|Ir<6>}	C(N[5]C[5]2)(NC[6a])(CH3)	120.9495	0.624	2	121.1813	0.356	3	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]N[5]Ni)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]N[5]Ni)(C[5]C[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ni<4>,1|C<3>}	C(N[5]C[5]2)(NC[6a])(CH3)	121.6380	0.000	1	121.6380	0.000	1	122.8670	2.638	12	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN)	C[5](N[5]C[5]C)2(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)2(H){2|H<1>}	C(N[5]C[5]2)(NC[6a])(CH3)	126.1880	0.392	2	126.1880	0.153	2	126.4592	0.393	4	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN){1|Ir<6>,1|H<1>}	C[5](N[5]C[5]Ir)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(NC[6a])(CH3)	127.3350	0.000	1	127.3350	0.000	1	126.4592	0.393	4	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:4:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:N-2:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a])(CH3)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCN){1|C<3>,1|H<1>}	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H){2|C<3>,2|H<1>}	C(N[5]C[5]2)(NC[6a])(CH3)	126.1260	0.000	1	126.1260	0.000	1	126.4592	0.393	4	123.7651	4.594	16	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	126.2520	0.000	1	126.2520	0.000	1	126.2520	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CNO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(NCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CNO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(NCH)(O)	125.8350	0.000	1	125.8350	0.000	1	125.8350	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]O)	C[5](N[5]C[5,6a]C)2(H)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]C)2(H){2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	126.2630	0.000	1	126.2630	0.000	1	126.2630	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5,6a]O)2(CC[6]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(CC[6]H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	124.2405	0.268	2	124.2405	0.072	2	124.2405	0.072	2	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5,6a]O)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5,6a]O)2(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCH)(H)	123.8355	0.750	2	123.8355	0.563	2	123.8355	0.563	2	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CC[6]H)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6]C[6]N[6])(N[5]C[5]2)(H)	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CC[6]H){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Fe<4>,1|C<3>}	C(C[6]C[6]N[6])(N[5]C[5]2)(H)	124.5240	1.622	2	123.7287	3.213	3	123.7287	3.213	3	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CC[6]H)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6]C[6]N[6])(N[5]C[5]2)(H)	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CC[6]H){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Fe<8>,1|C<3>}	C(C[6]C[6]N[6])(N[5]C[5]2)(H)	122.1380	0.000	1	123.7287	3.213	3	123.7287	3.213	3	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]C)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCH){1|Co<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Co<6>,1|C<3>}	C(N[5]C[5]2)(CHH)(H)	124.2940	0.696	4	124.2940	0.484	4	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CHH)(H)	125.6171	1.867	7	127.0844	15.400	17	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Co<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Co<6>,1|H<1>}	C(N[5]C[5]2)(CHH)(H)	129.0930	0.000	1	127.0844	15.400	17	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Cu<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Cu<6>,1|H<1>}	C(N[5]C[5]2)(CHH)(H)	133.8815	2.671	2	127.0844	15.400	17	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Fe<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Fe<6>,1|H<1>}	C(N[5]C[5]2)(CHH)(H)	127.9925	0.120	2	127.0844	15.400	17	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Ni<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ni<6>,1|H<1>}	C(N[5]C[5]2)(CHH)(H)	125.1672	5.484	4	127.0844	15.400	17	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	127.6040	0.000	1	127.0844	15.400	17	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|S<1>}	C(N[5]C[5]2)(CHH)(H)	126.6650	0.212	2	126.6583	0.023	3	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|H<1>,1|S<1>}	C(N[5]C[5]2)(CHH)(H)	126.6450	0.000	1	126.6583	0.023	3	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]N[5]Rh)(C[5]C[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]Rh)(H)	N[5](C[5]N[5]Rh)(C[5]C[5]H)(CCH){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Rh<8>,1|C<4>}	C(N[5]C[5]2)(CC[6a]Rh)(H)	132.8050	0.000	1	132.8050	0.000	1	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]N[5]Ru)(C[5]C[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CRuH)(H)	N[5](C[5]N[5]Ru)(C[5]C[5]H)(CCH){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ru<9>,1|C<3>}	C(N[5]C[5]2)(CRuH)(H)	132.5200	0.000	1	134.2520	2.250	3	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]N[5]Ru)(C[5]C[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CRuH)(H)	N[5](C[5]N[5]Ru)(C[5]C[5]H)(CCH){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ru<5>,1|C<4>}	C(N[5]C[5]2)(CRuH)(H)	135.1180	0.016	2	134.2520	2.250	3	127.6124	17.153	28	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N[6]-3:O-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(N[6]C[6]2)(O)	131.3260	0.000	1	131.3260	0.000	1	131.3260	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]O)2(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]O)2(CCH){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	C(N[5]C[5]2)(CCH)(H)	127.0570	0.000	1	127.0570	0.000	1	127.0570	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](N[5]C[5]C)(N[5]C[5]H)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(H){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	124.2960	0.000	1	124.2960	0.000	1	125.2350	11.331	18	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](N[5]C[5]C)2(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)2(H){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	125.7091	1.578	7	125.7091	2.490	7	125.2350	11.331	18	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](N[5]C[5]Co)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Co<6>,1|H<1>}	C[5](N[5]C[5]Co)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	124.2070	0.000	1	124.2070	0.000	1	125.2350	11.331	18	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](N[5]C[5]Cu)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Cu<6>,1|H<1>}	C[5](N[5]C[5]Cu)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	119.7180	2.864	2	119.7180	8.201	2	125.2350	11.331	18	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Fe<6>,1|H<1>}	C[5](N[5]C[5]Fe)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	124.6535	1.090	2	124.6535	1.187	2	125.2350	11.331	18	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCH){1|Ni<6>,1|H<1>}	C[5](N[5]C[5]Ni)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	128.1340	4.798	4	128.1340	23.019	4	125.2350	11.331	18	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]C[5])(C[5]N[5]H)(CCH)	C[5](N[5]C[5]C)2(H)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[6a]C[5])(C[5]N[5]H)(CCH){1|C<4>,3|C<3>}	C[5](N[5]C[5]C)2(H){2|C<3>}	C(N[5]C[5]2)(CHH)(H)	124.4840	0.000	1	124.4840	0.000	1	125.2350	11.331	18	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:N[6]-3:O-1:	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O)	C[5](N[5]C[5]C)2(H)	C(N[5]C[5]2)(N[6]C[6]2)(O)	N[5](C[5]C[5]H)(C[5]N[5]H)(CN[6]O){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)2(H){2|H<1>}	C(N[5]C[5]2)(N[6]C[6]2)(O)	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O){1|H<1>,2|C<4>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	125.1410	0.000	1	125.1410	0.000	1	125.1410	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O)	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.8880	2.387	2	124.8880	5.699	2	124.4770	2.413	4	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.7230	0.000	1	124.0660	0.863	2	124.4770	2.413	4	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.4090	0.000	1	124.0660	0.863	2	124.4770	2.413	4	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CC[5a]C)(H)	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	C(N[5]C[5]2)(CC[5a]C)(H)	120.4240	0.000	1	120.4240	0.000	1	120.4240	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH)	C[5](N[5]C[5]C)(N[5]C[5]H)(S)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH){2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(S){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	123.8520	0.000	1	123.8520	0.000	1	123.7557	0.035	3	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH)	C[5](N[5]C[5]C)2(S)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]S)(CCH){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)2(S){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	123.7075	0.238	2	123.7075	0.057	2	123.7557	0.035	3	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:S[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N[6]-3:O-1:	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	126.1075	1.008	2	126.1075	1.015	2	126.1075	1.015	2	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](N[5]C[5]Rh)(C[5]C[5]H)(CC[5a]O)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Rh)(C[5]C[5]H)(CC[5a]O){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Rh<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	122.0710	0.000	1	122.0710	0.000	1	122.0710	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](N[5]C[5]Re)(C[5]C[5]H)(CCO)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CCH)(O)	N[5](N[5]C[5]Re)(C[5]C[5]H)(CCO){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Re<6>,1|C<3>}	C(N[5]C[5]N[5])(CCH)(O)	122.8070	0.000	1	122.8070	0.000	1	122.8070	0.000	1	125.8813	13.098	72	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]C[5,6a]O)2(CC[6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(NN[6])	N[5](C[5]C[5,6a]O)2(CC[6a]N){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NN[6])	124.2535	3.183	2	124.2535	10.130	2	124.2535	10.130	2	125.5384	11.018	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5,6a]O)2(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CHN)(OC)	N[5](C[5]C[5,6a]O)2(CCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CHN)(OC)	123.9545	1.871	4	123.9545	3.500	4	123.9545	3.500	4	125.5384	11.018	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]Ge[5,5]N[5])(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]Ge[5,5]N[5])(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>,4|O<2>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ge<5>,1|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	125.8125	0.354	2	125.8125	0.126	2	127.0227	14.803	6	125.5384	11.018	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]N[5]Cu)(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Cu<2>,1|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	123.4740	0.041	2	123.4740	0.002	2	127.0227	14.803	6	125.5384	11.018	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ge<2>,1|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	131.7815	0.694	2	131.7815	0.481	2	127.0227	14.803	6	125.5384	11.018	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[5,6a]O)2(CC[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrH)	N[5](C[5]C[5,6a]O)2(CC[6a]C){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrH)	124.5665	2.442	4	124.5665	5.965	4	124.2490	4.062	6	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[5,6a]O)2(CC[6a]C)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	N[5](C[5]C[5,6a]O)2(CC[6a]C){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	123.6140	1.097	2	123.6140	1.204	2	124.2490	4.062	6	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,6a]O)2(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCH)(COO)	123.6600	1.055	2	123.6600	1.113	2	124.0767	0.817	6	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,6a]O)2(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CC[6a]N)(COO)	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CC[6a]N)(COO)	124.2650	0.250	2	124.2650	0.063	2	124.0767	0.817	6	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,6a]O)2(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CHH)(COO)	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CHH)(COO)	124.3050	1.546	2	124.3050	2.389	2	124.0767	0.817	6	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-3:	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Pd<4>,1|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	128.3750	0.000	1	129.3495	1.899	2	129.8530	1.824	5	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-3:	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CC[6a]N){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Pd<4>,1|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Pd)	130.3240	0.000	1	129.3495	1.899	2	129.8530	1.824	5	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-3:	N[5](C[5]N[5]Rh)(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Rh)	N[5](C[5]N[5]Rh)(C[5]C[5]H)(CC[6a]N){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Rh<4>,1|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]Rh)	130.1887	1.508	3	130.1887	2.275	3	129.8530	1.824	5	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCC)(COO)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CCC)(COO)	128.0080	0.000	1	128.0080	0.000	1	130.3333	4.876	3	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCC)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CPdC)(CCH)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCC){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Pd<4>,1|C<3>}	C(N[5]C[5]2)(CPdC)(CCH)	131.4960	1.281	2	131.4960	1.642	2	130.3333	4.876	3	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](N[5]C[5]C)2(H)	C(N[5]C[5]2)(CCC)(COO)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)2(H){2|H<1>}	C(N[5]C[5]2)(CCC)(COO)	123.2350	0.000	1	123.2350	0.000	1	123.2350	0.000	1	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:N-3:	N[5](N[5]C[5]Co)(C[5]C[5]H)(CNN)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NCoC)(NCuH)	N[5](N[5]C[5]Co)(C[5]C[5]H)(CNN){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Co<6>,1|H<1>}	C(N[5]C[5]N[5])(NCoC)(NCuH)	129.6205	0.602	2	129.6205	0.362	2	130.9510	0.997	11	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:N-3:	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNN)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NCuH)(NNiC)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNN){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Ni<6>,1|H<1>}	C(N[5]C[5]N[5])(NCuH)(NNiC)	130.4345	0.100	2	130.4345	0.010	2	130.9510	0.997	11	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:N-3:	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNN)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NNiC)(NNiH)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNN){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Ni<6>,1|H<1>}	C(N[5]C[5]N[5])(NNiC)(NNiH)	130.9675	0.916	2	130.9675	0.839	2	130.9510	0.997	11	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:N-3:	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNN)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NNiH)(NCC)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CNN){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Ni<6>,1|H<1>}	C(N[5]C[5]N[5])(NNiH)(NCC)	131.6832	0.708	5	131.6832	0.501	5	130.9510	0.997	11	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N[5]-3:N-3:	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CN[5]N)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(N[5]C[5]2)(NNiH)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CN[5]N){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Ni<6>,1|H<1>}	C(N[5]C[5]N[5])(N[5]C[5]2)(NNiH)	133.0950	0.000	1	133.0950	0.000	1	133.0950	0.000	1	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Mg)(C[5]C[5]H)(CN[5]2)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]H)(CN[5]2){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Mg<6>,1|H<1>}	C(N[5]C[5]N[5])3	126.0050	0.257	2	126.0050	0.066	2	126.6796	0.451	5	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Ru)(C[5]C[5]H)(CN[5]2)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ru)(C[5]C[5]H)(CN[5]2){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Ru<8>,1|H<1>}	C(N[5]C[5]N[5])3	127.1293	0.333	3	127.1293	0.111	3	126.6796	0.451	5	127.9055	11.252	38	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:N[5]-3:Si-4:	N[5](C[5]C[5,6a]O)2(CC[5]Si)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	N[5](C[5]C[5,6a]O)2(CC[5]Si){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	123.9935	1.235	2	123.9935	1.526	2	123.9935	1.526	2	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	C[6]-3:N[5]-3:Si-4:	N[5](C[5]C[5,6a]O)2(CC[6]Si)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(C[6]C[6]2)(N[5]C[5]2)(SiC3)	N[5](C[5]C[5,6a]O)2(CC[6]Si){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[6]2)(N[5]C[5]2)(SiC3)	124.2890	0.997	4	124.2890	0.994	4	124.2890	0.994	4	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]O)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){2|H<1>}	C(N[5]C[5]2)(CC[6a]O)(CH3)	126.4850	0.000	1	126.4850	0.000	1	126.4850	0.000	1	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Cr)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Cr)(CH3)	N[5](C[5]N[5]Cr)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Cr<6>,1|C<4>}	C(N[5]C[5]2)(NC[6a]Cr)(CH3)	131.9220	0.000	1	131.9220	0.000	1	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Fe)(CH3)	N[5](C[5]N[5]Fe)(C[5]C[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Fe<4>,1|C<3>}	C(N[5]C[5]2)(NC[6a]Fe)(CH3)	128.6790	0.000	1	128.6790	0.000	1	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<6>,1|C<4>}	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	129.4260	0.000	1	130.1240	0.384	3	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN){1|Ir<6>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<6>,1|Ir<8>}	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	130.6090	0.000	1	130.1240	0.384	3	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN){2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<6>,1|H<1>}	C(N[5]C[5]2)(NC[6a]Ir)(CH3)	130.3370	0.000	1	130.1240	0.384	3	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NIrH)(CH3)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<8>,1|C<4>}	C(N[5]C[5]2)(NIrH)(CH3)	131.9100	0.000	1	131.9100	0.000	1	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Pd)(CC3)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Pd<4>,1|C<3>}	C(N[5]C[5]2)(NC[6a]Pd)(CC3)	130.9260	0.694	2	130.9260	0.482	2	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Pd)(CH3)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Pd<4>,1|C<3>}	C(N[5]C[5]2)(NC[6a]Pd)(CH3)	129.9900	0.000	1	129.9900	0.000	1	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](C[5]N[5]Ti)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(NC[6a]Ti)(CC3)	N[5](C[5]N[5]Ti)(C[5]C[5]H)(CCN){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ti<6>,1|C<3>}	C(N[5]C[5]2)(NC[6a]Ti)(CC3)	130.8330	0.000	1	130.8330	0.000	1	130.5558	1.078	10	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-3:C-4:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](N[5]C[5]C)(N[5]C[5]H)(H)	C(N[5]C[5]2)(CC[6a]O)(CH3)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(H){2|H<1>}	C(N[5]C[5]2)(CC[6a]O)(CH3)	125.4170	0.000	1	125.4170	0.000	1	125.4170	0.000	1	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](N[5]C[5]Mo)(C[5]C[5]H)(CCN)	C[5](C[5]C[6a]C[5])(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NMoH)(CH3)	N[5](N[5]C[5]Mo)(C[5]C[5]H)(CCN){1|C<3>,1|O<2>}	C[5](C[5]C[6a]C[5])(N[5]N[5]C)(H){1|Mo<6>,1|O<2>,2|C<3>}	C(N[5]C[5]N[5])(NMoH)(CH3)	133.1070	0.000	1	133.1070	0.000	1	133.1330	2.710	4	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CCN)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NNiH)(CH3)	N[5](N[5]C[5]Ni)(C[5]C[5]H)(CCN){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Ni<6>,1|H<1>}	C(N[5]C[5]N[5])(NNiH)(CH3)	133.6760	2.533	2	133.6760	6.415	2	133.1330	2.710	4	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:4:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:N-3:C-4:	N[5](N[5]C[5]Re)(C[5]C[5]H)(CCN)	C[5](C[5]C[5]H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NReH)(CH3)	N[5](N[5]C[5]Re)(C[5]C[5]H)(CCN){2|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(H){1|Re<6>,1|H<1>}	C(N[5]C[5]N[5])(NReH)(CH3)	132.0730	0.000	1	132.0730	0.000	1	133.1330	2.710	4	128.8698	12.979	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.4184	0.473	5	126.4184	0.224	5	126.4423	0.182	6	125.3265	2.966	11	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.5620	0.000	1	126.5620	0.000	1	126.4423	0.182	6	125.3265	2.966	11	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5]-3:C[5]-3:C-3:	C[5,5a]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5a]O)2(CCO)	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,5a]O)2(CCO){2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|Br<1>,1|C<3>,1|O<1>,1|S<2>}	C(N[5]C[5]2)(CCHH)(O)	123.8680	2.705	2	123.8680	7.319	2	123.8680	7.319	2	125.3265	2.966	11	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:H-1:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(H)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCH){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<6>,1|C<4>}	C(N[5]C[5]2)(CCHH)(H)	122.3230	0.000	1	122.3230	0.000	1	123.4125	2.374	2	125.3265	2.966	11	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:H-1:	N[5](C[5]N[5]Se)(C[5]C[5]H)(CCH)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(H)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CCH){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Se<1>,1|C<4>}	C(N[5]C[5]2)(CCHH)(H)	124.5020	0.000	1	124.5020	0.000	1	123.4125	2.374	2	125.3265	2.966	11	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:Se-1:	N[5]-3:C-4:H-1:	N[5](C[5]N[5]Se)(C[5]C[5]H)(CCH)	C[5](N[5]C[5]C)2(Se)	C(N[5]C[5]2)(CCHH)(H)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CCH){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)2(Se){2|H<1>}	C(N[5]C[5]2)(CCHH)(H)	125.3770	0.000	1	125.3770	0.000	1	125.3770	0.000	1	125.3265	2.966	11	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:2:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:N-2:	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CH3)(NIr)	N[5](C[5]N[5]Ir)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ir<8>,1|C<4>}	C(N[5]C[5]2)(CH3)(NIr)	130.9140	0.000	1	130.9140	0.000	1	130.9140	0.000	1	126.8440	13.209	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:2:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:N-2:	N[5](C[5]C[5]O)2(CCN)	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CH3)(NC)	N[5](C[5]C[5]O)2(CCN){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	C(N[5]C[5]2)(CH3)(NC)	124.8090	1.253	2	124.8090	1.570	2	124.8090	1.570	2	126.8440	13.209	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5,6a]O)2(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CH3)(CCH)	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CH3)(CCH)	124.3255	0.876	2	124.3255	0.768	2	124.3255	0.768	2	125.3636	0.753	13	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CPdCH)(CCH)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>,1|H<1>}	C(N[5]C[5]2)(CPdCH)(CCH)	125.9520	0.237	3	126.0332	0.045	5	125.7083	0.669	6	125.3636	0.753	13	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CPdCH)(CCH)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CPdCH)(CCH)	126.1550	0.139	2	126.0332	0.045	5	125.7083	0.669	6	125.3636	0.753	13	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCC)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CPdCH)(CCH)	N[5](C[5]N[5]Pd)(C[5]C[5]H)(CCC){1|C<3>,1|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Pd<5>,1|C<3>}	C(N[5]C[5]2)(CPdCH)(CCH)	124.0840	0.000	1	124.0840	0.000	1	125.7083	0.669	6	125.3636	0.753	13	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:3:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](N[5]C[5]C)2(H)	C(N[5]C[5]2)(CPdCH)(CCH)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)2(H){2|H<1>}	C(N[5]C[5]2)(CPdCH)(CCH)	125.3795	0.384	2	125.3795	0.147	2	125.3652	0.513	5	125.3636	0.753	13	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:3:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)	C(N[5]C[5]2)(CPdCH)(CCH)	N[5](C[5]C[5]H)(C[5]N[5]H)(CCC){1|C<3>,1|H<1>}	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H){2|C<3>,2|H<1>}	C(N[5]C[5]2)(CPdCH)(CCH)	125.3557	0.976	3	125.3557	0.953	3	125.3652	0.513	5	125.3636	0.753	13	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:4:4:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:C-4:	N[5](C[5]C[5,6a]O)2(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCHH)2	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCHH)2	124.2505	0.466	2	124.2505	0.217	2	124.2505	0.217	2	124.2505	0.217	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:2:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5]N[5])(OC)(O)	120.8010	0.000	1	120.8010	0.000	1	120.8010	0.000	1	120.8010	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:2:	3:2:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-2:	N[5]-3:S-2:N-2:	N[5](N[5]C[5]Re)(C[5]C[5]O)(CNS)	C[5](C[5]C[5]C)(N[5]N[5]C)(OH)	C(N[5]C[5]N[5])(SRe)(NH)	N[5](N[5]C[5]Re)(C[5]C[5]O)(CNS){2|C<4>}	C[5](C[5]C[5]C)(N[5]N[5]C)(OH){1|Re<6>,1|C<4>}	C(N[5]C[5]N[5])(SRe)(NH)	131.5370	0.000	1	131.5370	0.000	1	131.5370	0.000	1	131.5370	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:2:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-2:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]C)(OH)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O){1|C<2>,1|O<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(OH){1|C<3>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	122.8290	0.000	1	122.8290	0.000	1	122.8290	0.000	1	122.8290	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:2:	3:3:2:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:Ge-2:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[5](N[5]C[5]C)2(GeCl)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)2(GeCl){2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	118.1635	0.979	2	118.1635	0.959	2	118.1635	0.959	2	118.1635	0.959	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO)	C[5](C[5]C[5,6a]O)(C[5]C[5]N[5])(N[5]C[5,6a]C)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]O)(C[5]C[5]N[5])(N[5]C[5,6a]C){1|O<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	124.6520	0.000	1	124.6520	0.000	1	124.6520	0.000	1	124.9930	0.233	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5,5a]-3:C[6a]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO)	C[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]C)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO){4|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]C){1|N<3>,2|H<1>,2|O<1>,3|C<3>}	C(N[5]C[5]2)(OC)(O)	125.3340	0.000	1	125.3340	0.000	1	125.3340	0.000	1	124.9930	0.233	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[6]-3:N[5]-3:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O)	C[5](C[5]C[6]N[5])(C[6]C[6]N[6])(N[5]C[5]C)	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O){1|Cd<5>,2|N<3>,3|C<3>}	C[5](C[5]C[6]N[5])(C[6]C[6]N[6])(N[5]C[5]C){2|Cd<5>,1|H<1>,1|N<3>,4|C<3>}	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	125.2960	0.000	1	125.2960	0.000	1	125.2960	0.000	1	126.9247	9.578	10	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[6a]-3:N[5]-3:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]C[5])(C[5]N[5]H)(CCH)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]C)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[6a]C[5])(C[5]N[5]H)(CCH){1|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]C){1|C<4>,3|H<1>,4|C<3>}	C(N[5]C[5]2)(CHH)(H)	126.9500	0.000	1	126.9500	0.000	1	126.9500	0.000	1	126.9247	9.578	10	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O){1|C<2>,1|O<1>}	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]H){1|C<2>,1|O<2>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.7930	0.000	1	126.7930	0.000	1	126.7930	0.000	1	126.9247	9.578	10	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]H)	C(N[5]C[5]2)(CC[5a]C)(H)	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]H){1|C<3>,1|O<1>}	C(N[5]C[5]2)(CC[5a]C)(H)	127.7350	0.000	1	127.7350	0.000	1	127.7350	0.000	1	126.9247	9.578	10	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[6]-3:N[5]-3:N[5]-3:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O)	C[5](C[6]C[6]N[6])(N[5]C[5]Cd)(N[5]C[5]C)	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]C[6])(C[5]C[6]N[5])(CC[6]O){1|Cd<5>,2|N<3>,3|C<3>}	C[5](C[6]C[6]N[6])(N[5]C[5]Cd)(N[5]C[5]C){1|H<1>,4|C<3>}	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	128.9580	0.000	1	128.9580	0.000	1	128.9580	0.000	1	126.9247	9.578	10	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]H)(C[5]N[5]C)(CCH)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCH){1|Co<6>,1|H<1>}	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O){2|H<1>}	C(N[5]C[5]2)(CHH)(H)	128.6668	0.676	4	128.6668	0.457	4	128.6668	0.457	4	126.9247	9.578	10	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5,6]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[5,6]C)(N[5]N[5,6]C)(CCH)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]C)(N[5]N[5,6]C)(CCH){1|C<3>,1|C<4>,1|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	118.8480	0.000	1	118.8480	0.000	1	118.8480	0.000	1	126.9247	9.578	10	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCO)	C[5](C[5]C[5,6a]O)(C[5]C[5]N[5])(N[5]C[5,6a]C)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]O)(C[5]C[5]N[5])(N[5]C[5,6a]C){1|O<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	128.3270	0.112	2	128.3270	0.012	2	128.3270	0.012	2	128.3270	0.012	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:1:1:	C[5,6a]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:C-4:	N[5]-3:H-1:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CHH)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CHHN)	C(N[5]C[5,6a]C[5])(H)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CHH){1|Cu<5>,1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]C)(CHHN){2|C<3>}	C(N[5]C[5,6a]C[5])(H)2	128.1390	0.000	1	128.1390	0.000	1	128.1390	0.000	1	126.7220	4.016	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:1:1:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:C-4:	N[5]-3:H-1:H-1:	N[5](C[5]C[5]H)(C[5]N[5]C)(CHH)	C[5](N[5]C[5]C)(N[5]C[5]H)(CC[6]HH)	C(N[5]C[5]2)(H)2	N[5](C[5]C[5]H)(C[5]N[5]C)(CHH){2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(CC[6]HH){2|H<1>}	C(N[5]C[5]2)(H)2	125.3050	0.000	1	125.3050	0.000	1	125.3050	0.000	1	126.7220	4.016	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:S-2:S-1:	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CSS)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(SZn)(S)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CSS){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Zn<4>,1|C<4>}	C(N[5]C[5]N[5])(SZn)(S)	131.7112	0.522	6	131.7112	0.273	6	131.7112	0.273	6	131.7112	0.273	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:2:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:S-2:N-2:	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CNS)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(SPd)(NC)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CNS){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Pd<4>,1|C<4>}	C(N[5]C[5]N[5])(SPd)(NC)	129.5300	0.000	1	129.5300	0.000	1	129.5300	0.000	1	131.7470	3.687	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:2:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:S-2:S-2:	N[5](N[5]C[5]Cu)(C[5]C[5]C)(CSS)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(SCu)(SC)	N[5](N[5]C[5]Cu)(C[5]C[5]C)(CSS){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Cu<4>,1|C<4>}	C(N[5]C[5]N[5])(SCu)(SC)	132.8555	0.029	2	132.8555	0.001	2	132.8555	0.001	2	131.7470	3.687	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	C[5a]-3:N[5]-3:O-1:	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[5a]O)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[5a]O){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	126.4910	0.000	1	126.4910	0.000	1	126.4910	0.000	1	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	C[6]-3:N[5]-3:H-1:	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6]H)	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(C[6]C[6]N[6])(N[5]C[5]N[5])(H)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6]H){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Pd<4>,1|C<4>}	C(C[6]C[6]N[6])(N[5]C[5]N[5])(H)	128.9780	0.000	2	128.9780	0.000	2	128.9780	0.000	2	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:C-3:H-1:	N[5](N[5]C[5]Al)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(CC[6a]N)(H)	N[5](N[5]C[5]Al)(C[5]C[5]C)(CCH){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Al<4>,1|C<4>}	C(N[5]C[5]N[5])(CC[6a]N)(H)	126.5340	0.000	1	126.5340	0.000	1	127.4187	1.675	3	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:C-3:H-1:	N[5](N[5]C[5]Li)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(CCN)(H)	N[5](N[5]C[5]Li)(C[5]C[5]C)(CCH){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Li<3>,1|C<4>}	C(N[5]C[5]N[5])(CCN)(H)	126.8180	0.000	1	126.8180	0.000	1	127.4187	1.675	3	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:C-3:H-1:	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(N[5]C[5]N[5])(CHH)(H)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CCH){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Zn<4>,1|C<3>}	C(N[5]C[5]N[5])(CHH)(H)	128.9040	0.000	1	128.9040	0.000	1	127.4187	1.675	3	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CC3){1|Pd<4>,1|C<4>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	128.1105	1.003	2	128.1105	1.007	2	127.3467	2.254	3	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](N[5]C[5]Pd)(C[5]C[5]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Pd<4>,1|C<4>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	125.8190	0.000	1	125.8190	0.000	1	127.3467	2.254	3	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:O-1:	N[5](N[5]C[5]Ir)(C[5]C[5]C)(CNO)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(NIrH)(O)	N[5](N[5]C[5]Ir)(C[5]C[5]C)(CNO){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Ir<6>,1|C<4>}	C(N[5]C[5]N[5])(NIrH)(O)	130.6013	1.416	3	130.6013	2.005	3	130.6013	2.005	3	128.3789	3.357	12	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:N-2:	N[5](N[5]C[5]Co)(C[5]C[5]C)(CNN)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(NHH)(NCo)	N[5](N[5]C[5]Co)(C[5]C[5]C)(CNN){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Co<6>,1|C<4>}	C(N[5]C[5]N[5])(NHH)(NCo)	133.3740	0.000	1	133.3740	0.000	1	133.1340	0.271	3	131.8864	1.541	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:N-2:	N[5](N[5]C[5]Mn)(C[5]C[5]C)(CNN)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(NMnH)(NC)	N[5](N[5]C[5]Mn)(C[5]C[5]C)(CNN){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Mn<6>,1|C<4>}	C(N[5]C[5]N[5])(NMnH)(NC)	132.5370	0.000	1	132.5370	0.000	1	133.1340	0.271	3	131.8864	1.541	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:N-2:	N[5](N[5]C[5]Ni)(C[5]C[5]C)(CNN)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(NHH)(NNi)	N[5](N[5]C[5]Ni)(C[5]C[5]C)(CNN){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Ni<6>,1|C<4>}	C(N[5]C[5]N[5])(NHH)(NNi)	133.4910	0.000	1	133.4910	0.000	1	133.1340	0.271	3	131.8864	1.541	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:S-2:	N[5](N[5]C[5]Cd)(C[5]C[5]C)(CNS)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(NHH)(SCd)	N[5](N[5]C[5]Cd)(C[5]C[5]C)(CNS){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Cd<5>,1|C<4>}	C(N[5]C[5]N[5])(NHH)(SCd)	131.3970	0.000	1	131.3970	0.000	1	130.9507	0.178	4	131.8864	1.541	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:S-2:	N[5](N[5]C[5]Ni)(C[5]C[5]C)(CNS)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(NHH)(SNi)	N[5](N[5]C[5]Ni)(C[5]C[5]C)(CNS){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Ni<6>,1|C<4>}	C(N[5]C[5]N[5])(NHH)(SNi)	130.5965	0.121	2	130.5965	0.015	2	130.9507	0.178	4	131.8864	1.541	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:S-2:	N[5](N[5]C[5]Ru)(C[5]C[5]C)(CNS)	C[5](C[5]C[5]H)(N[5]N[5]C)(CCHH)	C(N[5]C[5]N[5])(NHH)(SRu)	N[5](N[5]C[5]Ru)(C[5]C[5]C)(CNS){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CCHH){1|Ru<9>,1|C<4>}	C(N[5]C[5]N[5])(NHH)(SRu)	131.2130	0.000	1	131.2130	0.000	1	130.9507	0.178	4	131.8864	1.541	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2)	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2){2|C<4>}	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3){1|Ca<6>,1|C<4>}	C(N[5]C[5]N[5])3	125.0275	0.170	6	125.0275	0.029	6	125.5084	0.375	20	125.8383	1.494	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Ca)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Ca<6>,1|C<4>}	C(N[5]C[5]N[5])3	125.2013	0.113	3	125.2013	0.013	3	125.5084	0.375	20	125.8383	1.494	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2)	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2){2|C<4>}	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3){1|Mg<6>,1|C<4>}	C(N[5]C[5]N[5])3	125.8613	0.010	3	125.8613	0.000	3	125.5084	0.375	20	125.8383	1.494	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Mg)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Mg<6>,1|C<4>}	C(N[5]C[5]N[5])3	126.1245	0.078	2	126.1245	0.006	2	125.5084	0.375	20	125.8383	1.494	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Sr)(C[5]C[5]C)(CN[5]2)	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Sr)(C[5]C[5]C)(CN[5]2){2|C<4>}	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3){1|Sr<6>,1|C<4>}	C(N[5]C[5]N[5])3	125.0110	0.278	3	125.0110	0.078	3	125.5084	0.375	20	125.8383	1.494	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:N[5]-3:	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]2)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])3	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]2){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Zn<6>,1|C<4>}	C(N[5]C[5]N[5])3	126.5110	0.335	3	126.5110	0.112	3	125.5084	0.375	20	125.8383	1.494	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5a]-3:N[5]-3:C-3:	N[5](N[5]C[5]Al)(C[5]C[5]C)(CN[5a]C)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	N[5](N[5]C[5]Al)(C[5]C[5]C)(CN[5a]C){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Al<4>,1|C<4>}	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	129.1375	0.561	2	129.1375	0.314	2	129.1375	0.314	2	125.8383	1.494	22	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:4:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N-3:C-4:	N[5](N[5]C[5]Ru)(C[5]C[5]C)(CCN)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])(NRuH)(CH3)	N[5](N[5]C[5]Ru)(C[5]C[5]C)(CCN){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Ru<6>,1|C<4>}	C(N[5]C[5]N[5])(NRuH)(CH3)	133.4470	0.000	1	133.4470	0.000	1	133.4470	0.000	1	129.6953	2.563	9	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:3:4:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:P-4:	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]P)	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3)	C(N[5]C[5]N[5])2(PC[6a]2N)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(CN[5]P){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]N[5]C)(CH3){1|Zn<4>,1|C<4>}	C(N[5]C[5]N[5])2(PC[6a]2N)	129.2264	0.817	8	129.2264	0.667	8	129.2264	0.667	8	129.6953	2.563	9	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	126.8460	0.000	1	127.2305	0.296	2	127.2305	0.296	2	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){3|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<3>,2|C<4>}	C(N[5]C[5,6]C[5])(OC)(O)	127.6150	0.000	1	127.2305	0.296	2	127.2305	0.296	2	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.9110	0.000	1	125.9110	0.000	1	126.5973	0.532	8	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.5010	0.000	1	126.6953	0.531	7	126.5973	0.532	8	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.9867	0.550	3	126.6953	0.531	7	126.5973	0.532	8	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.4505	0.374	2	126.6953	0.531	7	126.5973	0.532	8	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.5050	0.000	1	126.6953	0.531	7	126.5973	0.532	8	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[3,5]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[3,5]C[5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.4950	0.000	1	125.4950	0.000	1	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.1050	0.000	1	126.1050	0.000	1	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.4450	0.338	2	125.5649	3.147	7	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.1730	0.000	1	125.5649	3.147	7	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.0825	0.145	2	125.5649	3.147	7	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	121.5720	0.000	1	125.5649	3.147	7	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,7|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.1540	0.000	1	125.5649	3.147	7	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.6320	0.000	1	126.6320	0.000	1	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3090	0.000	1	126.3090	0.000	1	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.1880	0.557	2	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3500	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3415	0.323	2	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.6420	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,1|S<1>,2|C<3>,2|C<4>}	C(N[5]C[5,6a]C[5])(OC)(O)	120.8440	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.0515	1.029	2	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<2>,2|C<3>,2|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.0360	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,1|N<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.2600	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3740	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.2800	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	122.2020	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<3>,2|H<1>,4|C<4>}	C(N[5]C[5,6a]C[5])(OC)(O)	124.7665	1.425	2	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.8480	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.5780	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,2|N<3>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.1470	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,3|C<3>,3|C<4>}	C(N[5]C[5,6a]C[5])(OC)(O)	128.0940	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){3|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3490	0.000	1	125.9380	3.108	21	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.1980	0.000	1	126.6240	0.554	4	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.6500	0.000	1	126.6240	0.554	4	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3240	0.499	2	126.6240	0.554	4	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.7160	0.000	1	126.7760	0.007	2	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.8360	0.000	1	126.7760	0.007	2	126.0064	2.369	38	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO)	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.8160	0.000	1	126.8087	0.386	3	126.8087	0.386	3	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO)	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O){2|H<1>,3|C<3>,3|C<4>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.8050	0.878	2	126.8087	0.386	3	126.8087	0.386	3	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHO)	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(H)	123.8335	0.865	2	123.8335	0.748	2	123.8335	0.748	2	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	121.6130	0.000	1	124.6520	8.353	5	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	128.0870	0.000	1	124.6520	8.353	5	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	124.5200	2.482	3	124.6520	8.353	5	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,4|C<4>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.8170	0.000	1	122.4225	23.045	2	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	119.0280	0.000	1	122.4225	23.045	2	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	120.4660	0.000	1	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.6500	0.000	1	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	124.9640	0.000	1	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.8480	0.000	1	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.2210	0.000	1	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.9380	0.000	1	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.0900	0.995	6	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.2010	0.286	2	126.0735	3.845	14	125.3873	6.666	21	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]BrC)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]BrC)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.8150	0.000	1	126.8150	0.000	1	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.5661	1.838	14	125.5661	3.377	14	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,2|C<3>,2|F<1>}	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	121.6510	0.000	1	121.6510	0.000	1	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.1540	0.000	1	126.1540	0.000	1	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	121.8780	0.000	1	125.4610	4.355	5	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3568	0.676	4	125.4610	4.355	5	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.4660	0.000	1	126.3630	0.021	2	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.2600	0.000	1	126.3630	0.021	2	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O){6|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	124.3765	4.921	2	124.3765	24.214	2	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.1387	0.505	6	127.1094	0.219	7	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.9340	0.000	1	127.1094	0.219	7	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.3620	0.000	1	125.3620	0.000	1	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,1|N<2>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.9100	0.000	1	126.6445	0.141	2	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	126.3790	0.000	1	126.6445	0.141	2	125.8263	3.571	36	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]O)2(COO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]O)2(COO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.8965	2.485	2	122.8965	6.178	2	122.8965	6.178	2	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]O)2(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]O)2(COO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	C(N[5]C[5]2)(OC)(O)	122.5480	0.000	1	122.5480	0.000	1	123.5365	1.954	2	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]O)2(COO)	C[5](C[5,6]C[5,6]C[6a]C[6])(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]O)2(COO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,6]C[5,6]C[6a]C[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C(N[5]C[5]2)(OC)(O)	124.5250	0.000	1	124.5250	0.000	1	123.5365	1.954	2	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]O)2(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	122.8075	0.190	2	122.8075	0.036	2	122.8075	0.036	2	125.7322	3.733	116	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,3|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	123.8300	0.000	1	123.8300	0.000	1	124.4850	0.858	2	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,5|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	125.1400	0.000	1	125.1400	0.000	1	124.4850	0.858	2	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CNO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(NC[6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CNO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5])(NC[6a]H)(O)	126.3760	0.238	6	126.3760	0.057	6	126.3760	0.057	6	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	126.6950	0.000	1	126.6950	0.000	1	126.2380	0.243	3	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	126.0095	0.415	2	126.0095	0.172	2	126.2380	0.243	3	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.2495	0.879	2	123.2495	0.773	2	123.2495	0.773	2	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O){1|H<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	123.7810	0.000	1	123.7810	0.000	1	123.7810	0.000	1	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.7370	0.000	1	123.7370	0.000	1	123.7315	0.000	2	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.7260	0.000	1	123.7260	0.000	1	123.7315	0.000	2	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]O)2(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CBrC)(H)	N[5](C[5]C[5]O)2(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	C(N[5]C[5]2)(CBrC)(H)	122.5845	3.463	2	122.5845	11.990	2	122.0347	6.902	3	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]O)2(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]O)2(CCH){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	C(N[5]C[5]2)(CCH)(H)	120.9350	0.000	1	120.9350	0.000	1	122.0347	6.902	3	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:N[5]-3:O-1:	N[5](C[5]C[5]O)2(CN[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]O)2(CN[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	C(N[5]C[5]2)2(O)	123.8105	0.956	4	123.8105	0.914	4	123.8105	0.914	4	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]O)(N[5]C[5]C)(CCH)	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(CCH)(H)	N[5](C[5]C[5]O)(N[5]C[5]C)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	C(N[5]C[5]N[5])(CCH)(H)	122.9470	0.300	2	122.9470	0.090	2	122.9470	0.090	2	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	N[5,6]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	129.3780	0.000	2	129.3770	0.000	3	129.8910	0.499	5	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	N[5,6]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	129.3750	0.000	1	129.3770	0.000	3	129.8910	0.499	5	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:1:	N[5,6]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(O)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(O){1|C<4>,1|H<1>,3|C<3>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	130.6620	0.122	2	130.6620	0.015	2	129.8910	0.499	5	125.3459	7.064	30	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:2:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:N[5]-3:N-2:	N[5](C[5]C[5]O)2(CN[5]N)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)2(NC)	N[5](C[5]C[5]O)2(CN[5]N){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	C(N[5]C[5]2)2(NC)	123.2202	1.121	4	123.2202	1.256	4	123.2202	1.256	4	123.2202	1.256	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]O)2(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCN)2	N[5](C[5]C[5]O)2(CCC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	C(N[5]C[5]2)(CCN)2	124.0490	0.773	4	124.0490	0.598	4	124.0490	0.598	4	123.9410	2.033	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:N-3:	N[5](C[5]C[5]O)2(CCN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CC[6a]I)(NCS)	N[5](C[5]C[5]O)2(CCN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	C(N[5]C[5]2)(CC[6a]I)(NCS)	123.7250	2.869	2	123.7250	8.234	2	123.7250	8.234	2	123.9410	2.033	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.0440	0.000	1	126.0335	0.000	2	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.0230	0.000	1	126.0335	0.000	2	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O){2|C<3>,3|C<4>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.3570	0.000	1	126.3570	0.000	1	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.1683	0.243	3	126.2616	0.212	12	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.3040	0.000	1	126.2616	0.212	12	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.6295	0.250	2	126.2616	0.212	12	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.9300	0.000	1	126.2616	0.212	12	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.1542	0.523	4	126.2616	0.212	12	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.5240	0.000	1	126.2616	0.212	12	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.8170	0.000	1	126.5885	0.104	2	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|Cl<1>,1|C<4>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.3600	0.000	1	126.5885	0.104	2	126.2788	0.173	17	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.6300	0.486	5	125.6300	0.237	5	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.8430	0.361	2	125.9411	0.274	9	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.7380	0.000	1	125.9411	0.274	9	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.3540	0.182	2	125.9411	0.274	9	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.8353	0.890	3	125.9411	0.274	9	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,6|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.8320	0.000	1	125.9411	0.274	9	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.8320	0.000	1	125.5195	0.195	2	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.2070	0.000	1	125.5195	0.195	2	125.7912	0.255	16	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCH)	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCH){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(H)	124.1420	0.000	1	124.1420	0.000	1	124.1420	0.000	1	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,2|C<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.5060	0.000	1	125.6097	0.022	4	125.7848	0.079	10	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.6443	0.161	3	125.6097	0.022	4	125.7848	0.079	10	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.5730	0.000	1	125.9015	0.088	6	125.7848	0.079	10	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.1740	0.000	1	125.9015	0.088	6	125.7848	0.079	10	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.0980	0.000	1	125.9015	0.088	6	125.7848	0.079	10	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.5600	0.000	1	125.9015	0.088	6	125.7848	0.079	10	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.0020	0.287	2	125.9015	0.088	6	125.7848	0.079	10	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	126.7545	0.136	2	126.7545	0.019	2	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.2745	0.204	2	125.2745	0.042	2	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.9050	0.000	1	125.9050	0.000	1	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.8210	0.000	1	125.8210	0.000	1	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.9250	0.000	1	125.4765	0.402	2	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.0280	0.000	1	125.4765	0.402	2	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.8730	0.000	1	125.8730	0.000	1	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.8990	0.000	1	126.8990	0.000	1	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O){4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.4350	0.000	1	125.4350	0.000	1	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	126.1700	0.000	1	126.1700	0.000	1	125.9262	0.395	12	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<3>,2|H<1>}	C(N[5]C[5]N[5])(CC[6a]CH)(O)	129.9690	0.000	1	128.1086	6.673	5	128.1086	6.673	5	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	C(N[5]C[5]N[5])(CC[6a]CH)(O)	127.7913	3.325	3	128.1086	6.673	5	128.1086	6.673	5	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|H<1>,2|C<4>}	C(N[5]C[5]N[5])(CC[6a]CH)(O)	127.2000	0.000	1	128.1086	6.673	5	128.1086	6.673	5	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-4:O-1:	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){3|C<4>}	C(N[5]C[5]N[5])(C[5]C[5]2H)(O)	130.1575	0.452	2	130.1575	0.204	2	130.1575	0.204	2	126.2438	1.574	63	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:N[5]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,4|H<1>}	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(N[5]C[5,6a]C[5])(O)	127.1585	0.050	2	127.1585	0.003	2	127.1585	0.003	2	128.1313	2.840	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|H<1>,2|C<4>}	C(C[5]C[5,6]C[5]H)(N[5]C[5]N[5])(O)	130.0770	0.000	1	130.0770	0.000	1	130.0770	0.000	1	128.1313	2.840	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	129.0900	0.000	1	129.0900	0.000	1	129.0900	0.000	1	129.0900	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5,5]-4:C[5]-3:N[5]-3:	N[5]-3:C-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5])(CCH)	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]N[5])(N[5]C[5,6a]C)	C(N[5]C[5,6a]C[5])(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5])(CCH){1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]N[5])(N[5]C[5,6a]C){1|O<1>,3|C<4>,4|C<3>}	C(N[5]C[5,6a]C[5])(CCH)(H)	124.3410	0.000	1	124.3410	0.000	1	124.3410	0.000	1	125.2030	10.298	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O){1|P<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	128.7550	0.000	1	128.7550	0.000	1	128.7550	0.000	1	125.2030	10.298	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5]-3:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]H){1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	122.5130	0.000	1	122.5130	0.000	1	122.5130	0.000	1	125.2030	10.298	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:3:3:	5:3:3:	3:3:2:	C[5]-3:C[5]-3:C-3:	Ge[5,5]-5:N[5]-3:N[5]-3:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]Ge[5,5]N[5])(C[5]C[5]H)(CC[6a]N)	C[5](Ge[5,5]O[5]4)(N[5]C[5]C)2	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]Ge[5,5]N[5])(C[5]C[5]H)(CC[6a]N){1|C<3>,1|H<1>,4|O<2>}	C[5](Ge[5,5]O[5]4)(N[5]C[5]C)2{2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	123.6245	0.499	2	123.6245	0.249	2	123.6245	0.249	2	123.6245	0.249	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:4:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[6a]-3:N[5]-3:N[5]-3:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]C)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CHH)	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]C){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)2{3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CHH)	127.3570	0.000	1	127.3570	0.000	1	127.3570	0.000	1	127.3570	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	3:4:3:	4:3:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5,6]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O){1|O<2>,2|C<4>,7|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.4620	0.000	1	127.4620	0.000	1	127.4620	0.000	1	127.4620	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(COO)	C[5](N[5]C[5,5]C)(N[5]C[5])(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	C[5](N[5]C[5,5]C)(N[5]C[5])(H){4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	123.9920	0.000	1	123.9920	0.000	1	123.9920	0.000	1	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-2:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC)(H)	120.9680	0.000	1	120.9680	0.000	1	121.8010	1.388	2	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-2:H-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC)(H)	122.6340	0.000	1	122.6340	0.000	1	121.8010	1.388	2	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	127.9320	0.000	1	127.9320	0.000	1	127.9320	0.000	1	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:S-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]S)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(S)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(COO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(S){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	125.7640	0.000	1	125.7640	0.000	1	125.7640	0.000	1	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.7310	0.000	1	121.7310	0.000	1	121.7310	0.000	1	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	N[5]-3:S-2:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(SC)(O)	126.5200	0.000	1	126.5200	0.000	1	126.5200	0.000	1	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(N[5]C[5]2)(OC[6a])(O)	123.6900	0.000	1	123.6900	0.000	1	123.6900	0.000	1	124.1539	5.862	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:3:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:N-2:C-3:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCN)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(NC[6a])(CSiC)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCN){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	C(N[5]C[5]2)(NC[6a])(CSiC)	124.1760	0.000	1	124.1760	0.000	1	124.1760	0.000	1	124.1760	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[4]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	119.5300	0.000	1	119.5300	0.000	1	119.9670	0.382	2	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[4]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[4]C[4]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[4]C[4]2)(N[5]C[5]2)(H)	120.4040	0.000	1	120.4040	0.000	1	119.9670	0.382	2	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[5]C[5]2)(N[5]C[5]2)(H)	124.8910	0.742	2	124.8910	0.551	2	124.8910	0.551	2	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	127.1320	0.000	1	127.1320	0.000	1	127.1320	0.000	1	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	117.5270	0.000	1	117.5270	0.000	1	120.8037	9.746	6	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	121.4590	2.994	5	121.4590	8.962	5	120.8037	9.746	6	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	127.1270	0.000	1	127.1270	0.000	1	127.1270	0.000	1	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.1870	0.000	2	125.8642	0.388	5	125.8141	0.241	10	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.3157	0.108	3	125.8642	0.388	5	125.8141	0.241	10	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.7640	0.384	5	125.7640	0.148	5	125.8141	0.241	10	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:F-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]H)(F)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]H)(F)	123.3420	0.000	1	123.3420	0.000	1	123.3420	0.000	1	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CGeC)(H)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CGeC)(H)	123.8880	0.000	1	123.8880	0.000	1	121.7037	1.782	14	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]C)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]C)(H)	121.7400	0.000	1	121.7400	0.000	1	121.7037	1.782	14	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCH)(H)	122.2539	1.073	7	122.2539	1.150	7	121.7037	1.782	14	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]2)(H)	119.3450	0.000	1	119.3450	0.000	1	121.7037	1.782	14	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]Ge)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]Ge)(H)	120.5040	0.000	1	120.5040	0.000	1	121.7037	1.782	14	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCH)(H)	121.2450	0.000	1	121.2450	0.000	1	121.7037	1.782	14	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	120.6765	0.218	2	120.6765	0.048	2	121.7037	1.782	14	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:I-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCI)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCC)(I)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCI){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCC)(I)	121.2440	0.037	2	121.2440	0.001	2	121.2440	0.001	2	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCC)(O)	124.2750	2.190	4	124.2750	4.798	4	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	C(N[5]C[5]2)(CCH)(O)	127.7765	0.139	2	128.1413	0.362	4	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCH)(O)	128.5060	0.731	2	128.1413	0.362	4	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCC)(O)	125.8590	0.000	1	125.8590	0.000	1	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCH)(O)	127.4570	0.000	1	127.4570	0.000	1	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCS)(O)	127.4390	0.000	1	127.4390	0.000	1	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5]2)(CCH)(O)	128.1500	0.083	2	128.1500	0.007	2	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]O)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]O)(O)	123.6280	0.151	2	123.6280	0.023	2	126.2651	4.958	15	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(NHS)(O)	125.3800	0.000	1	125.3800	0.000	1	125.3800	0.000	1	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	123.2330	0.000	1	123.2330	0.000	1	123.2330	0.000	1	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:S-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(S)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(S){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	128.1930	0.543	2	128.1930	0.295	2	128.1930	0.295	2	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:S-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]CH)(C[5]O[5]S)(CNS)	C[5](N[5]C[5]C)(O[5]C[5])(S)	C(N[5]C[5]2)(NCH)(S)	N[5](C[5]C[5]CH)(C[5]O[5]S)(CNS){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(S){2|C<3>,2|H<1>}	C(N[5]C[5]2)(NCH)(S)	128.9850	0.000	1	128.9850	0.000	1	128.9850	0.000	1	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	124.9275	0.045	2	124.9275	0.002	2	124.9275	0.002	2	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.2430	0.309	3	124.2430	0.095	3	124.2430	0.095	3	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(NC[6]H)(O)	126.2630	0.000	1	126.2630	0.000	1	126.5014	0.193	5	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	126.8955	0.274	2	126.8955	0.075	2	126.5014	0.193	5	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(NHS)(O)	126.2265	0.422	2	126.2265	0.178	2	126.5014	0.193	5	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	126.7640	0.000	1	126.7640	0.000	1	126.7640	0.000	1	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.1610	0.642	3	127.1610	0.412	3	127.1610	0.412	3	124.4920	8.006	73	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:C-2:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]Ge)(CC)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCC){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CC[6a]Ge)(CC)	119.6450	0.000	1	119.6450	0.000	1	120.4640	1.342	2	123.0212	4.801	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:C-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]H)(CC)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCC){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]H)(CC)	121.2830	0.000	1	121.2830	0.000	1	120.4640	1.342	2	123.0212	4.801	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(OSi)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	C(N[5]C[5]2)(CCH)(OSi)	123.5010	1.560	2	123.1900	0.940	4	123.8737	2.965	6	123.0212	4.801	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(OSi)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCH)(OSi)	122.8790	0.037	2	123.1900	0.940	4	123.8737	2.965	6	123.0212	4.801	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(OC)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCH)(OC)	127.0290	0.000	1	127.0290	0.000	1	123.8737	2.965	6	123.0212	4.801	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]H)(OC)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]H)(OC)	123.4530	0.000	1	123.4530	0.000	1	123.8737	2.965	6	123.0212	4.801	8	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]H)	124.4670	0.000	1	124.4670	0.000	1	124.4670	0.000	1	122.4650	3.567	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]H)(CCH)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCC){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]H)(CCH)	125.0560	0.000	1	125.0560	0.000	1	122.0646	3.257	5	122.4650	3.567	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC){1|C<4>,1|O<2>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|O<2>}	C(N[5]C[5]2)(CCH)(COO)	121.2150	0.000	1	121.2150	0.000	1	122.0646	3.257	5	122.4650	3.567	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CHH)(COO)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC){1|C<4>,1|O<2>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|O<2>}	C(N[5]C[5]2)(CHH)(COO)	121.3507	0.956	3	121.3507	0.914	3	122.0646	3.257	5	122.4650	3.567	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO){1|C<4>,2|H<1>,2|O<2>}	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	129.4170	0.000	1	129.4170	0.000	1	128.5360	1.552	2	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	C(N[5]C[5,5]C[5])(CCCH)(O)	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO){1|H<1>,2|C<4>}	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,5]C[5])(CCCH)(O)	127.6550	0.000	1	127.6550	0.000	1	128.5360	1.552	2	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CH3)(O)	121.4270	0.000	1	122.3190	1.591	2	122.3190	1.591	2	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CH3)(O)	123.2110	0.000	1	122.3190	1.591	2	122.3190	1.591	2	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	C[5](N[5]C[5]C)(N[5]C[5])(S)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|O<1>}	C[5](N[5]C[5]C)(N[5]C[5])(S){1|O<1>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	131.3580	0.000	1	131.3580	0.000	1	131.3580	0.000	1	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CHHN)(O)	125.2930	0.000	1	125.2930	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCCH)(O)	128.7015	0.473	4	127.9485	2.749	36	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	C(N[5]C[5]2)(CCCH)(O)	127.8100	0.453	2	127.9485	2.749	36	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	C(N[5]C[5]2)(CCCH)(O)	128.4089	1.112	7	127.9485	2.749	36	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCCH)(O)	127.6895	1.938	23	127.9485	2.749	36	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	C(N[5]C[5]2)(CCHH)(O)	127.7330	0.000	1	127.3386	1.614	7	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	127.2728	1.379	6	127.3386	1.614	7	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHN)(O)	128.6970	0.000	1	128.7624	0.685	5	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHN)(O)	129.9630	0.000	1	128.7624	0.685	5	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	128.3840	0.658	3	128.7624	0.685	5	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHO)(O)	128.0343	0.187	3	128.0343	0.035	3	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[5]CH)(O)	127.6930	0.000	1	127.6930	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6]CH)(O)	125.4590	0.000	1	125.4590	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]CC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]CC)(O)	131.0280	0.000	1	131.0280	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	127.8820	0.778	4	128.0495	0.848	10	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	C(N[5]C[5]2)(CC[6a]CH)(O)	126.9395	0.712	2	128.0495	0.848	10	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	128.7720	0.464	4	128.0495	0.848	10	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCCH)(O)	128.7635	0.598	4	128.7635	0.358	4	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCHH)(O)	127.3187	0.960	7	127.3187	0.922	7	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CCHN)(O)	128.9070	0.000	1	128.9070	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6]HH)(O)	128.4000	0.000	1	128.4000	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]2H)(O)	128.4465	0.317	2	128.4465	0.101	2	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	128.4010	0.000	1	128.4010	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCCH)(O)	129.5580	0.000	1	129.5580	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5]2)(CCHH)(O)	128.8420	0.000	1	127.9318	1.124	4	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	127.6283	1.065	3	127.9318	1.124	4	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	128.1190	0.000	1	128.1190	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCHS)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHS)(O)	127.5690	0.000	1	127.5690	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	128.3630	0.000	1	128.3630	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]FH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]FH)(O)	128.1360	0.000	1	128.1360	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCoCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCoCH)(O)	128.7060	0.000	1	128.7060	0.000	1	127.9831	1.844	91	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]S)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(S)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(S){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHO)(O)	129.4010	0.000	1	129.4010	0.000	1	130.1597	0.499	3	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(S)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(S){1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5]2)(CCHH)(O)	130.2790	0.000	1	130.2790	0.000	1	130.1597	0.499	3	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(S)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(S){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CHHO)(O)	130.7990	0.000	1	130.7990	0.000	1	130.1597	0.499	3	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCCH)(O)	129.7368	0.607	5	129.7368	0.368	5	128.7062	1.999	15	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	129.3065	0.357	2	129.3065	0.128	2	128.7062	1.999	15	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(CN[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CN[5]CH)(O)	125.8230	0.000	1	125.8230	0.000	1	128.7062	1.999	15	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(N[5]C[5]2)(CCCH)(O)	127.2403	0.496	4	127.2403	0.246	4	128.7062	1.999	15	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(N[5]C[5]2)(CCHH)(O)	129.1010	0.000	1	129.1010	0.000	1	128.7062	1.999	15	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	130.2340	0.000	1	130.2340	0.000	1	128.7062	1.999	15	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(N[5]C[5]2)(CHHO)(O)	129.1770	0.000	1	129.1770	0.000	1	128.7062	1.999	15	128.0755	2.614	114	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:N-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	126.9110	0.000	1	126.9110	0.000	1	126.9110	0.000	1	126.9110	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:Ge-4:C-3:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CGeC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(GeC[6a]3)(CC[6a]H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CGeC){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(GeC[6a]3)(CC[6a]H)	123.2433	1.382	3	123.2433	1.911	3	123.2433	1.911	3	123.2433	1.911	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O){1|C<4>,1|H<1>,2|C<3>}	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	129.3550	0.000	1	129.3550	0.000	1	129.3550	0.000	1	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	129.5207	0.740	3	129.5207	0.548	3	129.5207	0.548	3	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	129.2400	0.000	1	129.2400	0.000	1	127.5777	2.740	13	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	127.7790	0.000	1	127.7790	0.000	1	127.5777	2.740	13	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	128.4830	0.000	1	128.4830	0.000	1	127.5777	2.740	13	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	127.7600	0.000	1	127.7600	0.000	1	127.5777	2.740	13	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	128.3920	0.000	1	128.3920	0.000	1	127.5777	2.740	13	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	127.7173	1.877	6	127.7173	3.522	6	127.5777	2.740	13	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	125.2760	0.494	2	125.2760	0.244	2	127.5777	2.740	13	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[4,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	126.7052	0.950	6	126.7052	0.902	6	126.7052	0.902	6	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[4]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	128.1770	0.000	1	128.1770	0.000	1	128.1770	0.000	1	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	128.4050	0.000	1	128.4050	0.000	1	128.0133	0.238	3	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	127.4670	0.000	1	127.8175	0.246	2	128.0133	0.238	3	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	128.1680	0.000	1	127.8175	0.246	2	128.0133	0.238	3	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	128.2020	0.000	1	128.2020	0.000	1	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	128.7710	0.000	1	128.7710	0.000	1	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	128.8890	0.000	1	128.8890	0.000	1	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	128.7020	0.000	1	128.7020	0.000	1	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	127.5870	0.000	1	127.5870	0.000	1	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	130.3560	0.000	1	130.3560	0.000	1	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	127.3930	0.000	1	127.3930	0.000	1	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	127.6840	0.387	2	127.6840	0.150	2	128.3631	0.896	9	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	132.9350	0.000	1	132.9350	0.000	1	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	128.9590	0.000	1	128.9590	0.000	1	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<3>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	127.0530	0.000	1	127.9390	0.489	5	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	127.5170	0.000	1	127.9390	0.489	5	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	128.3750	0.461	3	127.9390	0.489	5	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	127.5795	1.081	2	127.5795	1.169	2	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	128.7530	0.417	2	128.7530	0.174	2	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	129.4860	0.000	1	129.4860	0.000	1	128.6450	2.482	12	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	127.5340	0.000	1	127.5340	0.000	1	127.2570	0.247	3	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	126.6830	0.000	1	126.6830	0.000	1	127.2570	0.247	3	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,3|H<1>}	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	127.5540	0.000	1	127.5540	0.000	1	127.2570	0.247	3	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:S-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O)	C[5](N[5]C[5]C)(S[5]C[5])(S)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	128.2740	0.000	1	128.2740	0.000	1	128.2740	0.000	1	128.0371	2.019	52	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:2:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:N-2:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]N)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(NH)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]N)(COO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(NH){4|H<1>}	C(N[5]C[5]2)(OC)(O)	123.5180	0.000	1	123.5180	0.000	1	123.5180	0.000	1	123.5180	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:N-2:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(NC[6a])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(NC[6a]){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	129.6430	0.000	1	129.6430	0.000	1	129.6430	0.000	1	127.9668	1.525	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O)	C[5](N[5]C[5]C)(S[5]C[5])(NC)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.4080	0.644	3	127.4080	0.414	3	127.4080	0.414	3	127.9668	1.525	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:2:	3:3:3:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:N-2:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCC)	C[5](N[5]C[5]C)(S[5]C[5])(NC)	C(N[5]C[5]2)(CC[6a]H)(CC[6a]O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCC){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	C(N[5]C[5]2)(CC[6a]H)(CC[6a]O)	120.1890	0.000	1	120.1890	0.000	1	120.1890	0.000	1	120.1890	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:3:	3:3:1:	C[5,5,6,6]-4:C[5]-3:C-3:	N[5]-3:N[5]-2:C[6a]-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O)	C[5](N[5]C[5,5,6,6]C)(N[5]C[5,5,6,6])(C[6a]C[6a]2)	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O){8|C<3>}	C[5](N[5]C[5,5,6,6]C)(N[5]C[5,5,6,6])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	131.3340	0.000	1	131.3340	0.000	1	131.3340	0.000	1	128.5403	6.011	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CCH)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.1435	0.561	2	127.1435	0.314	2	127.1435	0.314	2	128.5403	6.011	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:H-1:O-1:	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,2|C<3>,2|C<4>}	C(N[5]C[5]2)(H)(O)	121.5840	0.179	3	121.5840	0.032	3	121.5840	0.032	3	121.5840	0.032	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[3,5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(COO)	C[5](C[5]C[3,5]H)(N[5]C[3,5]C)(H)	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[3,5]H)(N[5]C[3,5]C)(H){1|C<4>,2|H<1>}	C(N[5]C[3,5]C[5])(OC)(O)	128.2490	0.000	1	128.2490	0.000	1	128.2490	0.000	1	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[3,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[3,5]C[3]2C[5])(C[5]N[5]O)(COO)	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O)	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3]2C[5])(C[5]N[5]O)(COO){2|Cl<1>,1|C<3>,4|H<1>}	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	C(N[5]C[3,5]C[5])(OC)(O)	122.6400	0.000	1	122.6400	0.000	1	122.6400	0.000	1	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5,3x6]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO)	C[5](N[5]C[5,3x6]C)(N[5]C[5,6,6]H)(O)	C(N[5]C[5,3x6]C[5])(OC)(O)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,5|H<1>}	C[5](N[5]C[5,3x6]C)(N[5]C[5,6,6]H)(O){1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5,3x6]C[5])(OC)(O)	127.4300	0.000	1	127.4300	0.000	1	127.4300	0.000	1	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	N[5]-3:C[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO)	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO){2|N<3>,6|H<1>}	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O){1|H<1>,2|C<4>}	C(N[5]C[5,6]C[5])(OC)(O)	122.7790	0.000	1	122.7790	0.000	1	122.7790	0.000	1	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC[6])(O)	123.2720	0.000	1	123.2720	0.000	1	123.2720	0.000	1	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(COO){3|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	127.9220	0.000	1	127.9220	0.000	1	127.9220	0.000	1	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.6810	0.000	1	121.6810	0.000	1	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	123.7935	0.077	2	125.0422	5.183	14	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	125.2503	2.407	12	125.0422	5.183	14	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO){1|C<3>,1|N<3>,3|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	124.1860	0.255	2	124.1860	0.065	2	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]2)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]2)(N[5]C[5]C)(O){1|C<3>,1|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	128.4510	0.000	1	128.4510	0.000	1	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(O){3|H<1>}	C(N[5]C[5]2)(OC)(O)	126.9020	4.151	2	126.9020	17.228	2	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]C[6])(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C[6])(N[5]C[5]C)(O){1|C<3>,1|N<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	125.4750	0.021	2	125.4750	0.000	2	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|N<2>,2|H<1>}	C[5](C[5]C[5]N)(N[5]C[5]C)(O){4|H<1>}	C(N[5]C[5]2)(OC)(O)	129.7500	0.000	1	129.7500	0.000	1	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	125.2900	0.000	1	125.2900	0.000	1	125.3704	5.912	24	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO)	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO){1|C<3>,2|C<4>}	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	118.3500	0.000	1	118.3500	0.000	1	124.0007	19.757	4	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	129.2160	0.000	1	129.2160	0.000	1	124.0007	19.757	4	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	C(N[5]C[5]2)(OC[6a])(O)	124.0640	0.000	1	124.0640	0.000	1	124.0007	19.757	4	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<4>,2|H<1>}	C[5](N[5]C[5]C)2(O){4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.3730	0.000	1	124.3730	0.000	1	124.0007	19.757	4	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:S-2:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS)	C[5](N[5]C[5]C)(N[5]C[5]S)(O)	C(N[5]C[5]2)(SC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS){1|S<4>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]S)(O){4|H<1>}	C(N[5]C[5]2)(SC[6a])(O)	127.5447	0.086	3	127.5447	0.007	3	127.5447	0.007	3	125.4005	7.070	37	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:N[5]-3:H-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H)	C[5](N[5]C[5,5]C)2(O)	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H){1|C<3>,1|N<3>,3|C<4>}	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|N<3>}	C(N[5]C[5,5]C[5])2(H)	120.9685	1.339	2	120.9685	1.792	2	122.7460	2.510	6	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:N[5]-3:H-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H)	C[5](N[5]C[5,5]C)2(O)	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	C(N[5]C[5,5]C[5])2(H)	123.6347	0.653	4	123.6347	0.427	4	122.7460	2.510	6	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5a]-3:N[5]-3:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO)	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO){1|C<3>,1|N<2>}	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C(N[5]C[5]2)(CCH)(O)	127.0200	0.000	1	127.0200	0.000	1	127.0200	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH){2|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5]2)(CC[6a]H)(H)	126.9840	0.000	1	126.9840	0.000	1	126.9840	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	C(N[5]C[5]2)(NCH)(O)	128.3420	0.000	1	128.3420	0.000	1	128.1930	0.022	3	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	128.1890	0.000	1	128.1890	0.000	1	128.1930	0.022	3	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	C(N[5]C[5]2)(NHH)(O)	128.0480	0.000	1	128.0480	0.000	1	128.1930	0.022	3	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>}	C[5](C[5]C[5]N)(N[5]C[5]C)(O){3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.9090	0.000	1	127.9090	0.000	1	127.9090	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO){2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	C(N[5]C[5]2)(NCH)(O)	129.0170	0.000	1	129.0170	0.000	1	129.0170	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCH)(O)	129.1610	0.000	1	129.1610	0.000	1	129.1610	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)2(O){4|H<1>}	C(N[5]C[5]2)(NC[6]H)(O)	127.7160	0.300	4	127.7160	0.090	4	127.7560	0.076	5	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)2(O){4|H<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	127.9160	0.000	1	127.9160	0.000	1	127.7560	0.076	5	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O)	C[5](N[5]C[5]C)2(S)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)2(S){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.8370	0.000	1	126.8370	0.000	1	126.8370	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCH)	C[5](N[5]C[5]C)2(S)	C(N[5]C[5]2)(CC[5a]C)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCH){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)2(S){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(CC[5a]C)(H)	121.4950	0.000	1	121.4950	0.000	1	121.4950	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:O-1:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(CCH)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	C(N[5]C[5]S[5])(CCH)(O)	130.2150	0.000	1	130.2150	0.000	1	130.2150	0.000	1	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C[6a]-3:O-1:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(C[6a]C[6a]2)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	C(N[5]C[5]S[5])(C[6a]C[6a]2)(O)	127.7200	1.517	2	127.7200	2.303	2	127.7200	2.303	2	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(NCH)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	C(N[5]C[5]S[5])(NCH)(O)	128.1020	0.000	1	128.1020	0.000	1	128.7300	0.312	3	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(NC[6]H)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	C(N[5]C[5]S[5])(NC[6]H)(O)	129.1720	0.000	1	129.1720	0.000	1	128.7300	0.312	3	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N-3:O-1:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(NC[6a]H)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	C(N[5]C[5]S[5])(NC[6a]H)(O)	128.9160	0.000	1	128.9160	0.000	1	128.7300	0.312	3	126.6705	7.263	27	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:2:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:N-2:	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5,5]H)(N[5]C[5,5]C)(H)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(NC[6a])	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,1|I<1>,1|N<3>,3|C<3>}	C[5](C[5]N[5,5]H)(N[5]C[5,5]C)(H){1|Ge<3>,2|C<3>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(NC[6a])	128.1935	0.804	2	128.1935	0.646	2	128.1935	0.646	2	128.6430	4.397	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ge<2>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	131.5150	0.000	1	131.5150	0.000	1	131.5150	0.000	1	128.6430	4.397	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:2:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C[6a]-3:N-2:	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(C[6a]C[6a]2)(NC)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	C(N[5]C[5]S[5])(C[6a]C[6a]2)(NC)	126.6700	0.000	1	126.6700	0.000	1	126.6700	0.000	1	128.6430	4.397	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	C(N[5]C[5,5]C[5])(CHHP)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|S<2>,4|H<1>}	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(CHHP)(O)	127.2430	0.000	1	127.2430	0.000	1	127.2430	0.000	1	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	C[5](N[5]C[5,5]C)2(S)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	C[5](N[5]C[5,5]C)2(S){2|C<4>,2|N<3>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	126.0230	0.000	1	126.0230	0.000	1	127.9480	7.411	2	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	C[5](N[5]C[5,5]C)2(S)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	C[5](N[5]C[5,5]C)2(S){2|C<4>,2|N<3>}	C(N[5]C[5,5]C[5])(CH3)(O)	129.8730	0.000	1	129.8730	0.000	1	127.9480	7.411	2	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	128.5950	0.000	1	128.5950	0.000	1	128.5950	0.000	1	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCO)	C[5](C[5]C[5]2)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCO){1|C<4>,2|H<1>}	C[5](C[5]C[5]2)(N[5]C[5]C)(H){1|C<4>,1|N<3>,5|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	129.2720	0.000	1	129.2720	0.000	1	129.2720	0.000	1	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,2|C<4>}	C(N[5]C[5]2)(CC3)(O)	128.1470	0.195	2	128.1470	0.038	2	127.7725	0.711	4	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){1|H<1>,1|O<2>}	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>}	C(N[5]C[5]2)(CCHN)(O)	126.5220	0.000	1	126.5220	0.000	1	127.7725	0.711	4	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|O<2>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	128.2740	0.000	1	128.2740	0.000	1	127.7725	0.711	4	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5,5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO)	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO){1|H<1>,2|C<4>}	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){2|C<4>,5|H<1>}	C(N[5]C[5]2)(CC[6a]HO)(O)	128.4310	0.000	1	128.4310	0.000	1	128.4310	0.000	1	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	129.4650	0.000	1	129.4650	0.000	1	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){1|C<4>,2|H<1>}	C[5](N[5]C[5]C)2(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHO)(O)	129.1180	0.000	1	129.1180	0.000	1	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CoH)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CoH)(C[5]N[5]O)(CCO){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)2(O){1|Co<8>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	127.3190	0.752	2	127.3190	0.566	2	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|S<2>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	129.2400	0.000	1	129.2400	0.000	1	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<2>,1|S<2>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	128.2850	0.027	2	128.2850	0.001	2	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	129.7760	0.932	3	129.7760	0.869	3	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CC[6a]2H)(O)	129.4120	0.000	1	129.4120	0.000	1	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](N[5]C[5]C)2(O)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C)2(O){1|C<3>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(CH3)(O)	127.1780	0.000	1	127.1780	0.000	1	128.7458	1.253	12	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(S)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(S){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(CH3)(O)	129.7722	0.508	4	129.7722	0.258	4	130.0533	0.438	6	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(S)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(S){1|O<1>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	131.0990	0.000	1	131.0990	0.000	1	130.0533	0.438	6	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:S-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(S)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C)(N[5]C[5]H)(S){1|C<3>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(CH3)(O)	130.1320	0.000	1	130.1320	0.000	1	130.0533	0.438	6	128.7784	1.610	28	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	4:3:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O)	C[5](N[5]C[5,5]C[6a])(N[5]C[5,5]C)(O)	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[5](N[5]C[5,5]C[6a])(N[5]C[5,5]C)(O){1|O<2>,2|H<1>,3|C<3>}	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	127.0390	0.000	1	127.0390	0.000	1	127.0390	0.000	1	127.7520	1.017	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O)	C[5](N[5]C[5]C)(N[5]C[5]S)(O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O){1|S<4>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]S)(O){4|H<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	128.4650	0.000	1	128.4650	0.000	1	128.4650	0.000	1	127.7520	1.017	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-2:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5])	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O){1|H<1>,2|N<2>,3|C<3>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5]){3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	132.2130	0.000	1	132.2130	0.000	1	132.2130	0.000	1	132.2130	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:2:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:N-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(NC[5a])	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(NC[5a]){4|H<1>}	C(N[5]C[5]2)(CH3)(O)	130.8270	0.000	1	130.8270	0.000	1	128.3738	10.648	6	128.3738	10.648	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:2:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:N-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	C[5](N[5]C[5]C)(N[5]C[5]H)(NC[6a])	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(NC[6a]){4|H<1>}	C(N[5]C[5]2)(CCCH)(O)	130.4560	0.000	1	130.4560	0.000	1	128.3738	10.648	6	128.3738	10.648	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:2:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:N-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	C[5](N[5]C[5]C)2(NC[6a])	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)2(NC[6a]){4|H<1>}	C(N[5]C[5]2)(CCCH)(O)	127.2400	3.547	4	127.2400	12.582	4	128.3738	10.648	6	128.3738	10.648	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	N[5]-3:H-1:O-1:	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO){1|H<1>,3|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|O<2>,2|C<3>}	C(N[5]C[5]2)(H)(O)	128.5090	0.000	1	128.5090	0.000	1	128.5090	0.000	1	127.1785	3.540	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:N-3:	N[5]-3:H-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO)	C[5](C[5]C[5]C)(N[5]C[5]C)(NHH)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO){1|C<2>,1|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(NHH){3|C<3>}	C(N[5]C[5]2)(H)(O)	125.8480	0.000	1	125.8480	0.000	1	125.8480	0.000	1	127.1785	3.540	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	125.1370	0.000	1	125.1370	0.000	1	128.3357	8.338	3	127.1635	11.054	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	130.7500	0.000	1	130.7500	0.000	1	128.3357	8.338	3	127.1635	11.054	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,2|C<2>}	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<2>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	129.1200	0.000	1	129.1200	0.000	1	128.3357	8.338	3	127.1635	11.054	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:N-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]N)(COO)	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]N)(COO){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(NHH){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.6470	0.000	1	123.6470	0.000	1	123.6470	0.000	1	127.1635	11.054	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCH)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCH){3|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH){4|H<1>}	C(N[5]C[5]2)(CCH)(H)	127.1210	1.305	2	127.1210	1.704	2	127.1210	1.704	2	127.1210	1.704	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:3:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:C[6a]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(CCO)	C[5](C[5]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(CCO){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	133.2630	0.000	1	133.2630	0.000	1	133.2630	0.000	1	133.2630	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:4:	3:3:1:	C[3x5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:C-3:H-1:	N[5](C[3x5]C[5,6a]C[3x5]O[5])(C[5]C[5]C)(CCH)	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(CH3)	C(N[5]C[3x5]C[5])(CCH)(H)	N[5](C[3x5]C[5,6a]C[3x5]O[5])(C[5]C[5]C)(CCH){6|C<3>}	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(CH3){1|O<2>,3|C<3>}	C(N[5]C[3x5]C[5])(CCH)(H)	124.9830	0.000	1	124.9830	0.000	1	124.9830	0.000	1	124.9830	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:4:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|H<1>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH){1|H<1>,3|C<3>}	C(N[5]C[5]2)(CH3)(O)	125.4290	0.000	1	125.4290	0.000	1	125.4290	0.000	1	125.4290	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:4:1:	3:1:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:C[5]-4:O-1:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){1|H<1>,3|C<3>}	C(N[5]C[5,5]C[5])(H)(O)	123.1290	0.000	1	123.1290	0.000	1	123.7955	0.888	2	123.7955	0.888	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:4:1:	3:1:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:C[5]-4:O-1:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	C[5](N[5]C[5,5]C)(C[5]C[5]HN)(O)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C[5](N[5]C[5,5]C)(C[5]C[5]HN)(O){1|H<1>,3|C<3>}	C(N[5]C[5,5]C[5])(H)(O)	124.4620	0.000	1	124.4620	0.000	1	123.7955	0.888	2	123.7955	0.888	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:4:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:C[5]-4:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO)	C[5](N[5]C[5,5]C)(C[5]S[5]HH)(O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[5](N[5]C[5,5]C)(C[5]S[5]HH)(O){1|O<1>,2|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	122.0080	0.000	1	122.0080	0.000	1	122.0080	0.000	1	122.0080	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:4:1:	3:3:3:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:C[5]-4:O-1:	N[5]-3:C[6a]-3:C-3:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHH)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C){1|Fe<10>,3|C<4>,6|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHH)	120.8495	0.231	2	120.8495	0.053	2	120.8495	0.053	2	120.8495	0.053	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:4:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:C[5]-4:C-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CHH)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO){1|N<3>,1|O<1>,2|C<2>,2|C<3>,2|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CHH){2|C<2>,2|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	122.6700	0.235	2	122.6700	0.055	2	122.6700	0.055	2	122.6700	0.055	2	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5]C)(O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	C(N[5]C[5,5]C[5])(OC)(O)	128.4850	0.000	1	128.4850	0.000	1	128.4850	0.000	1	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	127.9430	0.000	1	127.9430	0.000	1	124.8520	19.109	2	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	121.7610	0.000	1	121.7610	0.000	1	124.8520	19.109	2	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|Br<1>,2|C<3>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O){1|C<3>,1|C<4>,4|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	129.4580	0.000	1	129.5005	0.004	2	127.8427	8.247	3	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){2|C<4>,2|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O){2|C<4>,2|O<2>,3|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	129.5430	0.000	1	129.5005	0.004	2	127.8427	8.247	3	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	C[5](C[5,6]C[6,6a]C[5,6]C)(N[5]C[5,6]C)(O)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]C)(N[5]C[5,6]C)(O){1|C<4>,2|C<3>,3|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	124.5270	0.000	1	124.5270	0.000	1	127.8427	8.247	3	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){2|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.1800	0.000	1	124.1800	0.000	1	124.1800	0.000	1	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[4,5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO)	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO){2|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O){2|H<1>,4|C<4>}	C(N[5]C[5]2)(OC)(O)	125.2450	0.000	1	125.2450	0.000	1	125.2450	0.000	1	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|H<1>,3|C<3>}	C(N[5]C[5]2)(OC)(O)	122.3070	0.000	1	122.3070	0.000	1	124.0226	2.598	7	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|Si<4>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|Si<4>,1|H<1>,2|C<4>}	C(N[5]C[5]2)(OC)(O)	123.7460	0.000	1	123.7460	0.000	1	124.0226	2.598	7	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	124.0160	0.000	1	124.0160	0.000	1	124.0226	2.598	7	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HN)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.8180	0.000	1	124.8180	0.000	1	124.0226	2.598	7	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.5310	0.000	1	123.5310	0.000	1	124.0226	2.598	7	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.6050	0.000	1	122.6050	0.000	1	124.0226	2.598	7	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|C<2>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	127.1350	0.000	1	127.1350	0.000	1	124.0226	2.598	7	125.2867	6.701	15	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:	N[5]-3:S-2:N-2:	N[5](C[5]C[5]HH)(C[5]C[5]H)(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(SCu)(NN)	N[5](C[5]C[5]HH)(C[5]C[5]H)(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H){4|H<1>}	C(N[5]C[5]2)(SCu)(NN)	122.5690	0.000	1	122.5690	0.000	1	122.5690	0.000	1	122.5690	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CNO)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	C(N[5]C[5]2)(CNO)(O)	127.3310	0.000	1	127.3310	0.000	1	127.3310	0.000	1	126.2407	4.997	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]CN)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O){1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]C[5]CN)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.1700	0.000	1	125.1700	0.000	1	126.7375	4.446	4	126.2407	4.997	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.9100	0.000	1	125.9100	0.000	1	126.7375	4.446	4	126.2407	4.997	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	129.8490	0.000	1	129.8490	0.000	1	126.7375	4.446	4	126.2407	4.997	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	126.0210	0.000	1	126.0210	0.000	1	126.7375	4.446	4	126.2407	4.997	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	C(N[5]C[5]2)(CHH)(H)	123.1630	0.000	1	123.1630	0.000	1	123.1630	0.000	1	126.2407	4.997	6	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	124.8250	0.952	2	124.8250	0.906	2	124.8250	0.906	2	123.7400	3.985	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC)	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|C<3>,1|H<1>}	C(N[5]C[5]2)(CCH)(COO)	121.5700	0.000	1	121.5700	0.000	1	121.5700	0.000	1	123.7400	3.985	3	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:4:1:	C[5,5,6]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:S-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5]S)(CCO)	C[5](C[5]C[3x5,6]C[5]H)(N[5]C[5,5,6]C)(S)	C(N[5]C[5,5,6]C[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5]S)(CCO){3|H<1>,4|C<4>}	C[5](C[5]C[3x5,6]C[5]H)(N[5]C[5,5,6]C)(S){1|C<3>,2|H<1>,4|C<4>}	C(N[5]C[5,5,6]C[5])(CCHH)(O)	130.7300	0.000	1	130.7300	0.000	1	130.7300	0.000	1	128.8244	1.410	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(O)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(O){2|C<3>,2|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	128.6260	0.000	1	128.6260	0.000	1	128.6260	0.000	1	128.8244	1.410	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	129.4310	0.798	2	129.4310	0.636	2	128.4830	1.051	5	128.8244	1.410	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	127.2730	0.000	1	127.2730	0.000	1	128.4830	1.051	5	128.8244	1.410	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	C(N[5]C[5]2)(CHHO)(O)	127.9520	0.000	1	127.9520	0.000	1	128.4830	1.051	5	128.8244	1.410	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(N[5]C[5]2)(CN[5]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	C(N[5]C[5]2)(CN[5]HH)(O)	128.3280	0.000	1	128.3280	0.000	1	128.4830	1.051	5	128.8244	1.410	7	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:2:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:N-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NS)	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N)(CCO){2|C<3>,2|H<1>,2|O<2>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(NS){1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5]2)(CC[6a]HO)(O)	130.6440	0.000	1	130.6440	0.000	1	130.6440	0.000	1	130.6440	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:3:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO){3|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS){2|C<3>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	124.4700	0.000	1	124.4700	0.000	1	124.4700	0.000	1	124.4700	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){4|H<1>}	C(N[5]C[5]2)(CCH)(H)	125.8997	0.382	4	125.8997	0.146	4	125.8997	0.146	4	125.8997	0.146	4	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP2_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:3:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CC[6a]H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CC[6a]H){2|C<3>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	128.5860	0.000	1	128.5860	0.000	1	128.5860	0.000	1	128.5860	0.000	1	126.4244	8.706	1004	126.4408	8.694	1024
542	818	930	0:SP3_SP2_SP2	N[5]	C[5,5]	C	3:3:3:	4:3:3:	3:2:1:	C[5,5]-3:C[5]-3:C-3:	C[5,5]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5])(C[5]N[5]N)(COO)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5,6]C[6a])(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5])(C[5]N[5]N)(COO){1|C<3>,1|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5,6]C[6a])(N[5]C[5]C){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	125.1330	0.000	1	125.1330	0.000	1	125.1330	0.000	1	125.1330	0.000	1	125.1330	0.000	1	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:2:3:	3:3:2:	3:3:3:	C[5]-3:O[5]-2:C-3:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:C-3:N-3:	N[5](C[5]C[6a]N[5])(O[5]C[5])(CCN)	C[5](C[6a]C[6a]2)(N[5]O[5]C)(N[5]C[5])	C(N[5]C[5]O[5])(CC[6a]H)(NCS)	N[5](C[5]C[6a]N[5])(O[5]C[5])(CCN){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]O[5]C)(N[5]C[5]){3|C<3>,3|H<1>}	C(N[5]C[5]O[5])(CC[6a]H)(NCS)	119.8980	0.000	1	119.8980	0.000	1	119.8980	0.000	1	119.8980	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:1:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	N[5]-3:H-1:O-1:	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHO)	C[5](C[5]C[5]C)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHO){1|O<1>,3|C<3>}	C[5](C[5]C[5]C)(N[5]N[5]C)(O){1|C<3>,1|O<1>}	C(N[5]C[5]N[5])(H)(O)	122.3330	0.000	1	122.3330	0.000	1	122.3330	0.000	1	122.3330	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5,5a]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO){1|S<2>,3|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	C(N[5]C[5]2)(OC)(O)	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	125.3290	19.891	4	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(N[5]C[5]C)(COO)	C[5](C[5]C[5]C)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|H<1>,2|C<3>}	C[5](C[5]C[5]C)(N[5]N[5]C)(H){1|H<1>,2|C<3>}	C(N[5]C[5]N[5])(OC)(O)	127.5573	0.207	3	127.5573	0.043	3	127.5573	0.043	3	125.3290	19.891	4	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:S[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:N[6]-3:O-1:	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]S[5])(N[6]C[6]2)(O)	124.6490	0.000	1	124.6490	0.000	1	124.6490	0.000	1	124.6490	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:O-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,6a]O)2(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	C(N[5]C[5]2)(CC[6a]N)(COO)	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CC[6a]N)(COO)	122.5180	0.262	2	122.5180	0.068	2	122.5180	0.068	2	122.5180	0.068	2	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:2:	3:2:1:	C[5,5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:N-2:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5])(C[5]N[5]N)(COO)	C[5](N[5]C[5,5]C)2(NC)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5])(C[5]N[5]N)(COO){1|C<3>,1|H<1>,3|C<4>}	C[5](N[5]C[5,5]C)2(NC){1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	122.8390	0.000	1	122.8390	0.000	1	122.8390	0.000	1	120.6027	3.817	3	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:2:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO){4|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5]){2|H<1>,5|C<3>}	C(N[5]C[5]N[5])(OC)(O)	119.2280	0.000	1	119.2280	0.000	1	119.2280	0.000	1	120.6027	3.817	3	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:2:	3:2:1:	N[5,5]-3:C[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-2:	N[5]-3:O-2:O-1:	N[5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5])(COO)	C[5](C[6a]C[6a]2)(N[5]N[5,5]C)(N[5]C[5,5])	C(N[5]N[5,5]C[5])(OC)(O)	N[5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5,5]C)(N[5]C[5,5]){1|C<4>,2|H<1>,4|C<3>}	C(N[5]N[5,5]C[5])(OC)(O)	119.7410	0.000	1	119.7410	0.000	1	119.7410	0.000	1	120.6027	3.817	3	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO)	C[5](C[5]C[5,6a]O)(C[5]C[5]N[5])(N[5]C[5,6a]C)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]O)(C[5]C[5]N[5])(N[5]C[5,6a]C){1|O<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.8495	0.426	2	125.8495	0.182	2	125.8495	0.182	2	125.2660	1.112	3	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C[5]-3:C-3:	C[5,5a]-3:C[5a]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO){1|S<2>,3|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[5a]C[5a]S[5a])(N[5]C[5]C){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C(N[5]C[5]2)(OC)(O)	124.0990	0.000	1	124.0990	0.000	1	124.0990	0.000	1	125.2660	1.112	3	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	3:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C)(N[5]C[5]C)(COO)	C[5](C[5]C[5]C)(N[5]N[5]C)(CC[6a]HH)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]C)(N[5]C[5]C)(COO){1|H<1>,2|C<4>}	C[5](C[5]C[5]C)(N[5]N[5]C)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5]N[5])(OC)(O)	125.3330	0.000	1	125.3330	0.000	1	125.3330	0.000	1	125.3330	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]H)(N[5]C[5]C)(COO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]H)(N[5]C[5]C)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H){1|C<3>,2|H<1>}	C(N[5]C[5]N[5])(OC)(O)	123.9420	0.000	1	123.9420	0.000	1	123.9420	0.000	1	123.9420	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	3:3:3:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	C(N[5]C[5]N[5])(CC[6a]CH)(O)	122.3630	0.000	1	122.3630	0.000	1	122.3630	0.000	1	122.3630	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	124.9960	0.000	1	124.9960	0.000	1	124.9960	0.000	1	124.9960	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	124.9950	0.000	1	124.9950	0.000	1	122.3085	15.286	4	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	121.4130	4.256	3	121.4130	18.117	3	122.3085	15.286	4	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:Br-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CBrC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]C)(Br)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CBrC){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]C)(Br)	120.5210	0.000	1	120.5210	0.000	1	120.5210	0.000	1	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:Cl-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]C)(Cl)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CC[6a]C)(Cl)	122.0390	0.000	1	122.0390	0.000	1	122.0390	0.000	1	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]C)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]C)(H)	122.0970	0.000	1	122.0970	0.000	1	120.9097	4.513	3	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]Ge)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]Ge)(H)	118.4570	0.000	1	118.4570	0.000	1	120.9097	4.513	3	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]Si)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]Si)(H)	122.1750	0.000	1	122.1750	0.000	1	120.9097	4.513	3	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCC)(O)	123.5267	0.840	3	123.5267	0.705	3	124.3406	2.694	5	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCS)(O)	124.0790	0.000	1	124.0790	0.000	1	124.3406	2.694	5	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CBrC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(N[5]C[5]2)(CBrC)(O)	127.0440	0.000	1	127.0440	0.000	1	124.3406	2.694	5	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	123.4890	0.000	1	123.4890	0.000	1	123.4890	0.000	1	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	C[5](N[5]C[5]C)(S[5]C[5])(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.0050	0.000	1	124.0050	0.000	1	124.0050	0.000	1	122.7325	6.456	16	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CCC)(OSi)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCC)(OSi)	119.9180	0.000	1	119.9180	0.000	1	121.6980	6.337	2	121.6980	6.337	2	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(N[5]C[5]2)(CC[6a]I)(OC)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]I)(OC)	123.4780	0.000	1	123.4780	0.000	1	121.6980	6.337	2	121.6980	6.337	2	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:1:	C[5,6,6]-4:C[5]-3:C-3:	N[5]-3:O[5]-2:O-1:	N[5]-3:C-4:O-1:	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO)	C[5](N[5]C[5,6,6]C)(O[5]C[5,3x6])(O)	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO){1|H<1>,4|C<4>}	C[5](N[5]C[5,6,6]C)(O[5]C[5,3x6])(O){1|H<1>,3|C<4>}	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	126.1930	0.000	1	126.1930	0.000	1	126.1930	0.000	1	126.1930	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:2:1:	3:4:3:	C[5]-4:C-3:C[5]-3:	N[5]-3:O[5]-2:O-1:	C[6]-3:C[3]-4:N[5]-3:	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O)	C[5](N[5]C[5]C)(O[5]C[5])(O)	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	122.9480	0.000	1	122.9480	0.000	1	122.9480	0.000	1	122.9480	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:O-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)	C[5](N[5]C[5,6]C)2(O)	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,3|H<1>}	C[5](N[5]C[5,6]C)2(O){2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC[6a])(O)	124.1930	0.841	2	124.1930	0.708	2	124.1930	0.708	2	124.1930	0.708	2	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	3:3:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|Ge<2>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	123.6240	0.000	1	123.6240	0.000	1	123.6240	0.000	1	123.6240	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.0880	0.000	1	124.0880	0.000	1	124.0880	0.000	1	124.0880	0.000	1	123.2928	6.312	44	123.3337	6.244	45
542	818	930	0:SP3_SP2_SP2	N[5]	C[5]	C	4:3:3:	4:3:3:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.0570	0.000	1	125.0570	0.000	1	125.0570	0.000	1	125.0570	0.000	1	123.2928	6.312	44	123.3337	6.244	45