474	542	762	0:SP3_SP2_SP2	C[5,3x6]	N[5,6]	C[6]	4:4:3:3:	4:4:3:	4:3:1:	C[5,3x6]-4:C[5,6]-4:N[5,6]-3:C[6]-3:	C[5,3x6]-4:C[5]-4:C[6]-3:	C[5,3x6]-4:C[6]-3:H-1:	C[5,3x6](C[5,3x6]C[5,6]2C[6])(C[5,6]C[5]O[6]H)(N[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](C[5,3x6]C[5,3x6]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,3x6]C[5,3x6]C[5,6]N[5,6])(C[6]C[6]H)(H)	C[5,3x6](C[5,3x6]C[5,6]2C[6])(C[5,6]C[5]O[6]H)(N[5,6]C[5]C[6])(C[6]C[6]H){10|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,3x6]C[5,3x6]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]O){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[6](C[5,3x6]C[5,3x6]C[5,6]N[5,6])(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,5|C<4>}	112.5740	0.000	1	112.5740	0.000	1	112.5740	0.000	1	112.5740	0.000	1	112.5740	0.000	1	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,3x6]	N[5]	C[6,6]	3:3:3:3:	4:3:4:	4:3:1:	C[5,6,6]-3:C[6,6]-3:C[6,6]-3:N[5]-3:	C[5,3x6]-4:C[5]-3:C-4:	C[5,3x6]-4:C[6,6]-3:H-1:	C[5,3x6](C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)2(N[5]C[5]C)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]O)(CC[6a]CH)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]N[5])(C[6,6]C[3x6]H)(H)	C[5,3x6](C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)2(N[5]C[5]C){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]O)(CC[6a]CH){2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[5,3x6]C[5,6,6]C[6,6]N[5])(C[6,6]C[3x6]H)(H){2|C<4>,2|H<1>,3|C<3>}	117.3905	0.773	2	117.3905	0.597	2	117.3905	0.597	2	117.3905	0.597	2	115.8453	7.461	3	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,3x6]	N[5]	C[6,6]	4:4:3:3:	4:3:3:	4:3:1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:N[5]-3:	C[5,3x6]-4:C[5]-3:C-3:	C[5,3x6]-4:C[6,6]-3:H-1:	C[5,3x6](C[5,6,6]C[6,6]N[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[5]C[5]C)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]N[5])(C[6,6]C[3x6]H)(H)	C[5,3x6](C[5,6,6]C[6,6]N[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[5]C[5]C){1|C<4>,1|O<1>,6|H<1>}	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[6,6](C[5,3x6]C[5,6,6]C[6,6]N[5])(C[6,6]C[3x6]H)(H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	112.7550	0.000	1	112.7550	0.000	1	112.7550	0.000	1	112.7550	0.000	1	115.8453	7.461	3	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,3x6]	N[5]	C[6]	4:4:3:3:	4:3:1:	4:3:1:	C[5,3x6]-4:C[3x6]-4:C[6]-3:N[5]-3:	C[5,3x6]-4:C[5]-3:H-1:	C[5,3x6]-4:C[6]-3:H-1:	C[5,3x6](C[5,3x6]C[5,6,6]C[6,6]H)(C[3x6]C[3x6]C[6]H)(C[6]C[6]H)(N[5]C[5]H)	N[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(C[5]C[5,6,6]O)(H)	C[6](C[5,3x6]C[5,3x6]C[3x6]N[5])(C[6]C[6]H)(H)	C[5,3x6](C[5,3x6]C[5,6,6]C[6,6]H)(C[3x6]C[3x6]C[6]H)(C[6]C[6]H)(N[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,7|H<1>}	N[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(C[5]C[5,6,6]O)(H){2|C<3>,3|C<4>,4|H<1>}	C[6](C[5,3x6]C[5,3x6]C[3x6]N[5])(C[6]C[6]H)(H){1|C<3>,4|C<4>,5|H<1>}	108.4750	0.000	1	108.4750	0.000	1	108.4750	0.000	1	108.4750	0.000	1	108.4750	0.000	1	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,4x6]	N[5,6]	C[6,6]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,6|H<1>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	116.4130	0.000	1	116.1766	0.108	5	116.1766	0.108	5	116.1766	0.108	5	116.4540	0.317	7	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,4x6]	N[5,6]	C[6,6]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,1|O<2>,2|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	115.7850	0.000	1	116.1766	0.108	5	116.1766	0.108	5	116.1766	0.108	5	116.4540	0.317	7	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,4x6]	N[5,6]	C[6,6]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|O<2>,2|C<3>,2|C<4>,2|O<1>,5|H<1>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	116.0530	0.000	1	116.1766	0.108	5	116.1766	0.108	5	116.1766	0.108	5	116.4540	0.317	7	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,4x6]	N[5,6]	C[6,6]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|O<2>,2|C<4>,2|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	116.3160	0.413	2	116.1766	0.108	5	116.1766	0.108	5	116.1766	0.108	5	116.4540	0.317	7	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,4x6]	N[5,6]	C[6,6]	3:4:3:3:	4:3:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6]-4:C[6,6]-3:C-3:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]C)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]C){1|C<4>,1|O<2>,2|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	116.4540	0.317	7	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,4x6]	N[5,6]	C[6,6]	4:3:3:3:	4:3:3:	4:3:1:	C[3,3x6]-4:N[5,6,6]-3:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](C[3,3x6]C[3,6]C[6,6]O[3])(N[5,6,6]C[6,6]C[5])(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6](C[5,4x6]C[3,3x6]N[5,6,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[6,6](C[5,4x6]C[3,3x6]N[5,6,6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](C[3,3x6]C[3,6]C[6,6]O[3])(N[5,6,6]C[6,6]C[5])(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,2|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,4x6]C[3,3x6]N[5,6,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6,6](C[5,4x6]C[3,3x6]N[5,6,6]N[5,6])(C[6,6]C[3x6]H)(H){2|O<2>,3|C<3>,3|C<4>}	116.9020	0.000	1	116.9020	0.000	1	116.9020	0.000	1	116.9020	0.000	1	116.4540	0.317	7	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[6]	3:3:3:3:	4:4:3:	4:3:1:	C[5,6]-3:N[5,5]-3:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,6]C[5]C[6])(N[5,5]C[5]2)(C[5]C[5]H)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]N)(H)	C[5,5,6](C[5,6]C[5]C[6])(N[5,5]C[5]2)(C[5]C[5]H)(C[6]C[6]H){1|C<4>,1|N<3>,1|O<1>,6|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]N)(H){2|C<4>,2|H<1>,4|C<3>}	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	110.7424	2.800	5	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[5,6]-4:C[5]-3:N[5,5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]C)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H){1|I<1>,2|C<4>,2|O<1>,3|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]C)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	109.6980	1.473	3	110.7424	2.800	5	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-3:C[6]-3:	C[5,5,6]-4:B[5]-4:C[5]-3:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,6]C[6]S[5]H)(N[5,5]B[5]C[5])(C[5]N[5]S)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H)	C[5,5,6](C[5,6]C[6]S[5]H)(N[5,5]B[5]C[5])(C[5]N[5]S)(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C){1|S<1>,2|H<1>,5|C<3>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H){1|B<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,1|S<2>,2|C<3>}	110.3870	0.311	2	110.3870	0.097	2	110.3870	0.097	2	109.6980	1.473	3	110.7424	2.800	5	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[6]	4:3:4:3:	4:4:3:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-4:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,6]C[5]C[6]O)(N[5,5]C[5]2)(C[5]C[5]HH)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]C)(H)	C[5,5,6](C[5,6]C[5]C[6]O)(N[5,5]C[5]2)(C[5]C[5]HH)(C[6]C[6]H){1|C<4>,1|O<1>,2|C<3>,6|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,3|C<3>,6|H<1>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]C)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	112.1140	0.000	1	112.1140	0.000	1	112.1140	0.000	1	112.1140	0.000	1	110.7424	2.800	5	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,5,6]	N[5]	C[6,6]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5,6]-4:C[6,6]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[6,6]-3:C[6]-3:	C[5,5,6](C[5,5,6]C[6,6]N[5]2)(C[6,6]C[6,6]C[6])(N[5]C[5]H)2	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H)	C[6,6](C[5,5,6]C[5,5,6]N[5]2)(C[6,6]C[6,6]N[6])(C[6]C[6]H)	C[5,5,6](C[5,5,6]C[6,6]N[5]2)(C[6,6]C[6,6]C[6])(N[5]C[5]H)2{1|N<3>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	C[6,6](C[5,5,6]C[5,5,6]N[5]2)(C[6,6]C[6,6]N[6])(C[6]C[6]H){1|Co<7>,3|H<1>,3|N<3>,4|C<3>}	111.2035	0.610	8	111.2035	0.372	8	111.2035	0.372	8	111.2035	0.372	8	111.2035	0.372	8	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,5,6]	N[5]	C[6]	4:3:3:2:	4:3:1:	4:4:1:	C[5,5,6]-4:N[5]-3:C[6]-3:O[5]-2:	C[5,5,6]-4:C[5,6a]-3:H-1:	C[5,5,6]-4:C[5,6]-4:O-1:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]H)(C[6]C[5,6]O)(O[5]C[5])	N[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(H)	C[6](C[5,5,6]C[5,5,6]N[5]O[5])(C[5,6]C[5,6]N[5]H)(O)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]H)(C[6]C[5,6]O)(O[5]C[5]){1|C<4>,1|N<4>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<1>,2|C<3>,4|C<4>}	C[6](C[5,5,6]C[5,5,6]N[5]O[5])(C[5,6]C[5,6]N[5]H)(O){2|H<1>,3|C<3>,6|C<4>}	119.5750	0.000	2	119.5750	0.000	2	119.5750	0.000	2	119.5750	0.000	2	116.2110	33.949	3	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,5,6]	N[5]	C[6]	4:4:3:3:	4:3:4:	4:3:1:	C[5,5,6]-4:C[5,5]-4:C[6]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,5,6]C[6,6a]C[5]2)(C[5,5]C[5]2N[5])(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]O)(CH3)	C[6](C[5,5,6]C[5,5,6]C[5,5]N[5])(C[6]C[6,6a]H)(H)	C[5,5,6](C[5,5,6]C[6,6a]C[5]2)(C[5,5]C[5]2N[5])(C[6]C[6]H)(N[5]C[5]C){10|H<1>,1|O<1>,1|O<2>,3|C<3>}	N[5](C[5,5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]O)(CH3){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	C[6](C[5,5,6]C[5,5,6]C[5,5]N[5])(C[6]C[6,6a]H)(H){1|N<3>,3|C<3>,5|C<4>}	109.4830	0.000	1	109.4830	0.000	1	109.4830	0.000	1	109.4830	0.000	1	116.2110	33.949	3	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[6]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6,6]-3:C[5,6]-4:C[6]-3:N[6]-3:	C[5,6,6]-4:C[5,6]-3:C[6,6]-3:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](N[5,6,6]C[5,6]C[6,6])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[6]C[6]H)	N[5,6,6](C[5,6,6]C[5,6]C[6]N[6])(C[5,6]C[5]C[6])(C[6,6]C[6]2)	C[6](C[5,6,6]N[5,6,6]C[5,6]N[6])(C[6]C[6]H)(H)	C[5,6,6](N[5,6,6]C[5,6]C[6,6])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[6]C[6]H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,6,6](C[5,6,6]C[5,6]C[6]N[6])(C[5,6]C[5]C[6])(C[6,6]C[6]2){6|C<3>,7|H<1>}	C[6](C[5,6,6]N[5,6,6]C[5,6]N[6])(C[6]C[6]H)(H){2|C<4>,2|H<1>,4|C<3>}	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6]	3:3:4:3:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-3:C[6,6]-4:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2H)(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(H)	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2H)(C[6]C[6]H){1|C<4>,1|I<1>,1|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|I<1>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	108.4680	0.000	1	108.4680	0.000	1	108.4680	0.000	1	108.4680	0.000	1	110.5487	2.902	4	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[6,6]-4:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](C[6,6]C[6]O[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(H)	C[5,6,6](C[6,6]C[6]O[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|Br<1>,1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|Br<1>,1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	112.6070	0.000	1	112.6070	0.000	1	112.6070	0.000	1	111.2423	1.466	3	110.5487	2.902	4	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[6,6]-4:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6]-3:O-1:	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6]O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O)	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(O)	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6]O){1|O<1>,4|C<3>,5|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(O){1|H<1>,3|C<3>,4|C<4>}	110.2960	0.000	1	110.2960	0.000	1	110.5600	0.139	2	111.2423	1.466	3	110.5487	2.902	4	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[6,6]-4:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6]-3:O-1:	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]H)(C[6]C[6]O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O)	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(O)	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]H)(C[6]C[6]O){1|O<1>,4|C<3>,5|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(O){2|H<1>,3|C<3>,3|C<4>}	110.8240	0.000	1	110.8240	0.000	1	110.5600	0.139	2	111.2423	1.466	3	110.5487	2.902	4	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6,6]	N[5]	C[6]	4:3:3:2:	4:3:1:	4:3:1:	C[5,6,6]-4:C[6]-3:N[5]-3:O[6]-2:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6]-4:N[6]-3:O-1:	C[5,6,6](C[5,6,6]N[5]N[6]O[6])(C[6]N[6]O)(N[5]C[5]H)(O[6]C[6])	N[5](C[5,6,6]C[5,6,6]C[6]O[6])(C[5]N[5]O)(H)	C[6](C[5,6,6]C[5,6,6]N[5]O[6])(N[6]C[6]C)(O)	C[5,6,6](C[5,6,6]N[5]N[6]O[6])(C[6]N[6]O)(N[5]C[5]H)(O[6]C[6]){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	N[5](C[5,6,6]C[5,6,6]C[6]O[6])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>}	C[6](C[5,6,6]C[5,6,6]N[5]O[6])(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>}	110.3870	0.727	2	110.3870	0.528	2	110.3870	0.528	2	110.3870	0.528	2	108.6853	8.951	3	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6,6]	N[5]	C[6]	4:3:3:3:	4:3:1:	4:3:1:	C[5,6]-4:N[6,6]-3:C[6]-3:N[5]-3:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6]-4:N[6]-3:O-1:	C[5,6,6](C[5,6]C[6a]C[6]O[5])(N[6,6]C[6,6a]C[6])(C[6]N[6]O)(N[5]C[5]H)	N[5](C[5,6,6]C[5,6]N[6,6]C[6])(C[5]O[5]S)(H)	C[6](C[5,6,6]C[5,6]N[6,6]N[5])(N[6]C[6]C)(O)	C[5,6,6](C[5,6]C[6a]C[6]O[5])(N[6,6]C[6,6a]C[6])(C[6]N[6]O)(N[5]C[5]H){1|H<1>,1|O<1>,1|O<2>,1|S<1>,2|C<4>,4|C<3>}	N[5](C[5,6,6]C[5,6]N[6,6]C[6])(C[5]O[5]S)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[6](C[5,6,6]C[5,6]N[6,6]N[5])(N[6]C[6]C)(O){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	105.2820	0.000	1	105.2820	0.000	1	105.2820	0.000	1	105.2820	0.000	1	108.6853	8.951	3	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5,5]	C[6]	3:4:3:1:	4:3:4:	4:3:1:	N[5,5]-3:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:C[5,5]-3:S[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,5]C[5,5]S[5])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(H)	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a]OO)	C[6](C[5,6]C[5,6]N[5,5]H)(C[6]C[6]H)(H)	C[5,6](N[5,5]C[5,5]S[5])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(H){2|C<3>,2|C<4>,2|O<1>,3|H<1>}	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]N[5,5]H)(C[6]C[6]H)(H){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	112.9850	0.000	1	112.9850	0.000	1	112.9850	0.000	1	112.9850	0.000	1	112.9850	0.000	1	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-3:C[6]-3:C[6]-3:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]C[6a])(C[6]C[6]H)2	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]2)(C[6]O[6]O)	C[6](C[5,6]N[5,6]C[5]C[6])(C[6]C[6]H)(H)	C[5,6](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]C[6a])(C[6]C[6]H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]2)(C[6]O[6]O){2|C<4>,3|H<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[5]C[6])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	112.0383	0.503	4	112.0383	0.253	4	112.0383	0.253	4	112.0383	0.253	4	112.0383	0.253	4	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6]	3:3:3:3:	4:3:2:	4:3:2:	C[5,6a]-3:C[6,6a]-3:C[6,6]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-2:	C[5,6]-4:C[6,6]-3:C[6]-2:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]O)(NC)	C[6,6](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6]C[6]O[6])(C[6]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(N[5]C[5]N){1|O<1>,1|O<2>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]O)(NC){1|C<2>,5|C<3>}	C[6,6](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6]C[6]O[6])(C[6]C[6]){1|N<2>,2|H<1>,6|C<3>}	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	111.5095	0.736	2	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6]	4:3:3:2:	4:3:1:	4:3:3:	C[5,6]-4:C[6,6]-3:N[5]-3:O-2:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6,6]-3:C[6]-3:	C[5,6](C[5,6]C[6,6a]N[5]O)(C[6,6]C[6,6]C[6])(N[5]C[5]H)(OH)	N[5](C[5,6]C[5,6]C[6,6]O)(C[5]N[5]O)(H)	C[6,6](C[5,6]C[5,6]N[5]O)(C[6,6]C[6,6a]N[6])(C[6]C[6]H)	C[5,6](C[5,6]C[6,6a]N[5]O)(C[6,6]C[6,6]C[6])(N[5]C[5]H)(OH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5,6]C[6,6]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	C[6,6](C[5,6]C[5,6]N[5]O)(C[6,6]C[6,6a]N[6])(C[6]C[6]H){1|N<2>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	111.5095	0.736	2	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:2:2:3:	3:4:4:	4:2:4:	N[5]-3:O[6]-2:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:C-4:	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3)	C[6](C[5,6]N[5]O[6]S[5])(N[6]C[6,6a])(CH3)	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[6](C[5,6]N[5]O[6]S[5])(N[6]C[6,6a])(CH3){1|C<4>,4|C<3>}	116.1850	0.000	1	116.1850	0.000	1	116.1850	0.000	1	116.1850	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:2:	4:3:3:	4:3:1:	N[5]-3:C[6]-3:C[6]-3:O[5]-2:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5]C[5a]C[5])(C[6]C[6]H)2(O[5]C[5])	N[5](C[5,6]C[6]2O[5])(C[5a]N[5a]2)(C[5]C[5]O)	C[6](C[5,6]C[6]N[5]O[5])(C[6]C[6]H)(H)	C[5,6](N[5]C[5a]C[5])(C[6]C[6]H)2(O[5]C[5]){1|C<3>,1|N<2>,1|N<3>,1|O<1>,4|H<1>}	N[5](C[5,6]C[6]2O[5])(C[5a]N[5a]2)(C[5]C[5]O){1|N<2>,4|C<3>,4|H<1>}	C[6](C[5,6]C[6]N[5]O[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	111.4240	0.758	2	111.4240	0.575	2	111.4240	0.575	2	111.4240	0.575	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:2:	4:3:4:	4:3:1:	C[6]-3:C[6]-3:N[5]-3:N[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[6]C[6]H)2(N[5]C[5]C)(N[5]C[5])	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3)	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]C)(H)	C[5,6](C[6]C[6]H)2(N[5]C[5]C)(N[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3){2|H<1>,3|C<3>}	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	110.2415	0.252	2	110.2415	0.064	2	110.4177	0.280	15	110.4177	0.280	15	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:2:	4:3:4:	4:3:1:	C[6]-3:C[6]-3:N[5]-3:N[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[6]C[6]H)2(N[5]C[5]C)(N[5]C[5])	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3)	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]H)(H)	C[5,6](C[6]C[6]H)2(N[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3){2|H<1>,3|C<3>}	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	110.4331	0.588	7	110.4448	0.315	13	110.4177	0.280	15	110.4177	0.280	15	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:2:	4:3:4:	4:3:1:	C[6]-3:C[6]-3:N[5]-3:N[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[6]C[6]H)2(N[5]C[5]C)(N[5]C[5])	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3)	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]H)(H)	C[5,6](C[6]C[6]H)2(N[5]C[5]C)(N[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3){2|H<1>,3|C<3>}	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	110.4585	0.583	6	110.4448	0.315	13	110.4177	0.280	15	110.4177	0.280	15	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:1:	4:3:1:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6,6a]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H)	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6,6a]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6,6a]C[6a])(O){1|C<4>,2|H<1>,6|C<3>}	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:Cl-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]Cl)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(Cl)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]Cl)(C[6]C[6]H)(N[5]C[5]C){1|I<1>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Cl<1>,1|H<1>,1|I<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(Cl){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	111.1900	0.000	1	111.1900	0.000	1	111.1900	0.000	1	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5]C)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[5]C)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	114.1635	0.394	4	114.1635	0.155	4	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5]H)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[5]H)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|O<1>,2|C<3>,3|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	115.3923	0.240	3	115.3923	0.058	3	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]Cl)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]Cl)(C[6]C[6]H)(N[5]C[5]C){1|I<1>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Cl<1>,1|H<1>,1|I<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|Cl<1>,1|C<4>,1|O<1>,4|C<3>}	110.6670	0.000	1	110.6670	0.000	1	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|Se<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Se<2>,1|H<1>,1|O<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	111.6100	0.771	2	111.6100	0.594	2	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	109.2855	0.378	2	110.0345	1.193	10	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|O<1>,1|P<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|P<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	110.0495	0.665	4	110.0345	1.193	10	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|O<1>,1|S<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|S<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	111.1785	0.081	2	110.0345	1.193	10	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|Se<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Se<2>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	109.6095	2.272	2	110.0345	1.193	10	111.8531	5.550	20	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:O-1:	C[5,6](C[5]C[5]C)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(O)	C[5,6](C[5]C[5]C)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(O){2|C<4>,2|H<1>,3|C<3>}	111.6430	0.386	4	111.6430	0.149	4	111.6996	0.542	9	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:O-1:	C[5,6](C[5]C[5]H)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(O)	C[5,6](C[5]C[5]H)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|O<1>,2|C<3>,3|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(O){1|C<4>,3|C<3>,3|H<1>}	112.3090	0.859	3	112.3090	0.738	3	111.6996	0.542	9	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:O-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(O)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|Se<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Se<2>,1|H<1>,1|O<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(O){1|C<4>,2|H<1>,4|C<3>}	110.8985	0.078	2	110.8985	0.006	2	111.6996	0.542	9	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:N[5]-3:N[6]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5]N[5]O)(C[6]N[6]O)(N[5]C[5]C)(N[6]N[6]H)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	C[6](C[5,6]C[5]N[5]N[6])(N[6]C[6]C)(O)	C[5,6](C[5]N[5]O)(C[6]N[6]O)(N[5]C[5]C)(N[6]N[6]H){1|C<3>,1|O<1>,3|C<4>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,2|N<3>,2|O<1>}	C[6](C[5,6]C[5]N[5]N[6])(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|H<1>,2|N<3>,2|O<1>}	111.9780	0.000	1	111.9780	0.000	1	111.9780	0.000	1	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	N[6]-3:C[5]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[6]C[6,6a]C)(C[5]N[5]O)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	C[6](C[5,6]C[5]N[5]N[6])(C[6]C[6,6a]O)(H)	C[5,6](N[6]C[6,6a]C)(C[5]N[5]O)(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[6](C[5,6]C[5]N[5]N[6])(C[6]C[6,6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1	111.8409	3.638	32	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:3:4:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(N[5]C[5]C)(CHHO)	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]O)(CH3)	C[6](C[5,6]N[5,6]N[5]C)(N[6]C[6]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(N[5]C[5]C)(CHHO){1|C<4>,2|O<1>,3|H<1>}	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[5,6]N[5,6]N[5]C)(N[6]C[6]H)(O){1|H<1>,2|C<3>,3|C<4>}	113.6650	0.000	1	113.6650	0.000	1	113.6650	0.000	1	113.6650	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:3:4:2:	4:3:3:	4:3:2:	N[5]-3:C[6]-3:C[5]-4:O[6]-2:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:N[5,6]-3:N-2:	C[5,6](N[5]C[6a]C[5])(C[6]N[5,6]N)(C[5]C[5]HH)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)(C[5]C[5]O)	C[6](C[5,6]C[5]N[5]O[6])(N[5,6]C[5,6]C[5])(NC[6a])	C[5,6](N[5]C[6a]C[5])(C[6]N[5,6]N)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,6|H<1>}	C[6](C[5,6]C[5]N[5]O[6])(N[5,6]C[5,6]C[5])(NC[6a]){2|C<3>,4|C<4>,5|H<1>}	111.6530	0.000	1	111.6530	0.000	1	111.6530	0.000	1	111.6530	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:2:3:	3:4:3:	4:3:1:	N[5]-3:C[5]-4:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2){2|C<4>,4|H<1>,6|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){2|C<4>,5|C<3>}	113.3975	0.385	2	113.3975	0.149	2	113.3975	0.149	2	113.3975	0.149	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:2:3:	3:4:3:	4:3:4:	N[5]-3:C[5]-4:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(CH3)	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]C){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2){3|C<4>,3|H<1>,6|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(CH3){2|C<4>,5|C<3>}	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	113.9640	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:3:2:	4:2:3:	4:3:1:	C[6]-3:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:N[5]-2:C-3:	C[5,6]-4:C[6,6]-3:H-1:	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	C[6](C[5,6]C[6]N[5]S[5])(C[6,6]C[6,6]C[6])(H)	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5]){1|N<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[6](C[5,6]C[6]N[5]S[5])(C[6,6]C[6,6]C[6])(H){1|N<2>,2|C<3>,3|C<4>,5|H<1>}	111.7940	0.000	1	111.7940	0.000	1	111.7940	0.000	1	111.7940	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:3:2:	4:3:3:	4:3:1:	N[5]-3:C[6]-4:C[6]-3:N[5]-2:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5]C[6a]C[5])(C[6]C[6]BrH)(C[6]C[6]H)(N[5]C[5])	N[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]O)	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]H)(H)	C[5,6](N[5]C[6a]C[5])(C[6]C[6]BrH)(C[6]C[6]H)(N[5]C[5]){1|Br<1>,1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]O){1|Br<1>,1|C<4>,3|C<3>,5|H<1>}	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]H)(H){2|Br<1>,1|C<4>,2|H<1>,3|C<3>}	111.7325	0.293	2	111.7325	0.086	2	111.7325	0.086	2	111.7325	0.086	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:3:2:	4:3:3:	4:4:3:	N[5]-3:C[6]-4:C[6]-3:O[5]-2:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-3:	C[5,6](N[5]C[6a]C[5])(C[6]C[6]CH)(C[6]C[6]C)(O[5]N[5])	N[5](C[5,6]C[6]2O[5])(C[5]C[6]N[5])(C[6a]C[6a]2)	C[6](C[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CC[6a]H)	C[5,6](N[5]C[6a]C[5])(C[6]C[6]CH)(C[6]C[6]C)(O[5]N[5]){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5,6]C[6]2O[5])(C[5]C[6]N[5])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<4>,5|C<3>}	C[6](C[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>,3|C<4>}	113.8450	0.000	1	113.8450	0.000	1	113.8450	0.000	1	113.8450	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:3:3:	4:3:1:	4:3:1:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[6,6a]-3:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H)	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]O)(N[5]C[5,6a]H){1|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(O){1|C<4>,3|H<1>,6|C<3>}	110.7725	0.814	4	110.7725	0.662	4	110.7725	0.662	4	110.7725	0.662	4	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:3:3:	4:3:3:	3:4:1:	C[6]-3:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:N[5]-3:C-3:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C)	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O)	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C){2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O){1|C<4>,1|N<2>,1|N<3>,1|S<2>,3|C<3>,3|H<1>}	110.6575	1.156	2	110.6575	1.337	2	110.6575	1.337	2	110.6575	1.337	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]HO)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]HO)(C[6]C[6]H)(N[5]C[5]C){1|Br<1>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){1|Br<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	110.3190	0.233	3	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	3:4:3:3:	4:3:4:	4:3:1:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(CH3)	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6]C[6]H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(CH3){1|H<1>,2|C<4>,4|C<3>}	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6]C[6]H)(H){1|N<3>,1|O<1>,2|C<4>,4|C<3>}	110.2305	0.647	2	110.2305	0.419	2	110.2305	0.419	2	110.3190	0.233	3	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:2:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(H){3|C<4>,4|C<3>}	112.4200	0.000	1	112.4200	0.000	1	111.3206	1.437	5	111.3206	1.437	5	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:2:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(H){3|C<4>,4|C<3>}	111.0457	1.188	4	111.0457	1.412	4	111.3206	1.437	5	111.3206	1.437	5	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:2:2:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:O-2:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(OC)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,1|N<2>,1|O<2>,2|C<4>,3|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(OC){3|C<4>,4|C<3>}	113.0470	0.871	3	113.0470	0.759	3	113.0470	0.759	3	113.0470	0.759	3	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6]H)(H){1|N<3>,3|C<3>,3|C<4>}	112.6430	0.194	2	112.6430	0.038	2	112.5436	1.005	18	112.5436	1.005	18	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){2|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){3|C<4>,4|C<3>}	112.5500	0.747	2	112.5500	0.558	2	112.5436	1.005	18	112.5436	1.005	18	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,2|C<4>,5|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){3|C<4>,4|C<3>}	112.8627	1.095	6	112.5284	1.267	14	112.5436	1.005	18	112.5436	1.005	18	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){3|C<4>,4|C<3>}	112.2777	1.153	8	112.5284	1.267	14	112.5436	1.005	18	112.5436	1.005	18	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	3:4:1:	4:3:4:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5]C[5,6a]H)(C[6]C[6]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]C)(CC[5a]HH)	C[5,6](C[5,6]C[5,6a]C[5,6]H)(N[5]C[5,6a]H)(C[6]C[6]C)(H){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(H){2|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]C)(CC[5a]HH){1|C<4>,3|C<3>,3|H<1>}	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	3:4:4:	4:3:3:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:C[6]-3:C-3:	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,1|S<4>,2|C<3>,2|H<1>}	109.3160	0.000	1	109.3160	0.000	1	109.3160	0.000	1	109.3160	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:3:1:	C[3,5,5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[3,5,5,6]C[3,5,6]C[5,6a]C[3,5])(C[6]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[3,5,5,6]C[6]H)(C[5]C[3,5]O)(CCHH)	C[6](C[5,6]C[3,5,5,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[3,5,5,6]C[3,5,6]C[5,6a]C[3,5])(C[6]C[6]H)(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5,6]C[3,5,5,6]C[6]H)(C[5]C[3,5]O)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C[6](C[5,6]C[3,5,5,6]N[5]H)(C[6]C[6]H)(H){2|C<3>,2|H<1>,3|C<4>}	110.5110	0.000	1	110.5110	0.000	1	110.5110	0.000	1	110.3832	0.527	5	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]H)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]H)(N[5]C[5]S)(H){1|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6,6]N[5]H)(C[6]C[6]H)(H){1|S<4>,2|H<1>,3|C<3>}	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	110.3832	0.527	5	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CC[6a]HH)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]H)(N[5]C[5]C)(H){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CC[6a]HH){1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H){1|C<4>,1|H<1>,4|C<3>}	109.6230	0.000	1	109.6230	0.000	1	109.6230	0.000	1	110.3832	0.527	5	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[4,6]O[5]H)(C[6]C[6]H)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[4,6]H)(H)	C[5,6](C[5,6]C[4,6]O[5]H)(C[6]C[6]H)(N[5]C[5]S)(H){1|O<1>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[4,6]H)(H){1|C<3>,1|O<2>,1|S<4>,2|C<4>,2|H<1>}	110.0050	0.000	1	110.0050	0.000	1	110.0050	0.000	1	110.3832	0.527	5	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]N[6]H)(N[5]C[6a]C[5])(C[6]C[6]H)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]N[6]H)(N[5]C[6a]C[5])(C[6]C[6]H)(H){2|C<2>,3|C<3>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<2>,1|N<2>,3|C<3>,5|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>,2|C<4>}	111.5440	0.000	1	111.5440	0.000	1	111.5440	0.000	1	110.3832	0.527	5	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:4:1:	C[5,5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6]-4:C[6]-4:O-1:	C[5,6](C[5,5,6]C[5,5,6,6]C[5,6a]C[5])(N[5]C[5,6a]C)(C[6]C[6]O)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6,6]HH)(O)	C[5,6](C[5,5,6]C[5,5,6,6]C[5,6a]C[5])(N[5]C[5,6a]C)(C[6]C[6]O)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6,6]HH)(O){2|C<3>,5|C<4>}	105.6210	0.000	1	105.6210	0.000	1	105.6210	0.000	1	105.6210	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:3:	4:3:1:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,5]-4:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5,5]N[6]H)(N[5]C[5,5]C[6a])(C[6]C[6]H)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5,5]N[6]H)(N[5]C[5,5]C[6a])(C[6]C[6]H)(H){3|H<1>,5|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>,2|C<4>}	113.6400	0.000	1	113.6400	0.000	1	113.6400	0.000	1	113.6400	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:3:	4:4:1:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:O-1:	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HH)(O)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]C)(H){1|C<3>,1|C<4>,7|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HH)(O){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	112.9283	0.661	3	112.9283	0.437	3	112.9283	0.437	3	112.9283	0.437	3	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:1:	4:3:1:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:O-1:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5]HH)(C[6]C[6]H)2(N[5]C[5]O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[6a]C[5])(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[5]HH)(C[6]C[6]H)2(N[5]C[5]O){3|C<3>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[6a]C[5])(O){5|C<3>,5|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|C<4>,2|C<3>,2|O<1>,3|H<1>}	107.8400	1.952	2	107.8400	3.809	2	107.8400	3.809	2	107.8400	3.809	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:2:	3:4:1:	C[5]-4:N[5]-3:N[6]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(N[6]C[6a]C[6])(C[6]C[6,6a]O)	N[5](C[5,6]C[5]C[6]N[6])(C[6a]C[6a]2)(N[5]C[5])	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[5]N[6])(O)	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(N[6]C[6a]C[6])(C[6]C[6,6a]O){2|H<1>,9|C<3>}	N[5](C[5,6]C[5]C[6]N[6])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[5]N[6])(O){1|C<4>,1|N<2>,2|H<1>,6|C<3>}	107.5240	0.000	1	107.5240	0.000	1	107.5240	0.000	1	107.5240	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:2:	4:3:1:	C[5]-4:N[5]-3:C[6]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[6]H)2	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5])	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]C)(H)	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[6]H)2{2|C<4>,6|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]){5|H<1>,6|C<3>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]C)(H){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	111.0170	0.057	2	111.0170	0.003	2	111.0170	0.003	2	111.2807	0.144	4	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:2:	4:3:1:	C[5]-4:N[5]-3:C[6]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]N[6]O)2	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5])	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]H)(O)	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]N[6]O)2{1|Br<1>,2|H<1>,5|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,2|N<3>,2|O<1>,3|C<3>,3|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]H)(O){1|H<1>,1|N<2>,1|N<3>,2|O<1>,3|C<3>}	111.5445	0.387	2	111.5445	0.150	2	111.5445	0.150	2	111.2807	0.144	4	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]2)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5,6]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]2)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|O<1>,3|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]O)(CH3){1|O<2>,3|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]C[6]N[5])(C[6]C[6]H)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	111.3500	0.117	2	111.3500	0.014	2	111.3500	0.014	2	109.8916	4.282	10	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|O<1>,2|C<4>,3|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,2|C<4>,3|C<3>}	108.3990	0.000	1	108.3990	0.000	1	108.0125	0.299	2	109.8916	4.282	10	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|O<1>,4|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>,4|C<3>}	107.6260	0.000	1	107.6260	0.000	1	108.0125	0.299	2	109.8916	4.282	10	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:N[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(C[6]C[6]H)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(C[6]C[6]H){5|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,3|H<1>,5|C<3>}	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>,4|C<3>}	107.4670	0.536	2	107.4670	0.287	2	107.4670	0.287	2	109.8916	4.282	10	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5]CH)(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCCH)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[5]CH)(C[6]C[6]H)2(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCCH){1|C<4>,3|C<3>,4|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	111.8040	1.954	2	111.8040	3.820	2	111.3143	2.255	4	109.8916	4.282	10	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6]H)2(N[5]C[5]C){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|C<4>,3|C<3>,4|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	110.8245	1.409	2	110.8245	1.986	2	111.3143	2.255	4	109.8916	4.282	10	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:2:	C[5,6]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:O-2:	C[5,6](C[5,6]C[5]C[6]2)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]O)(CH3)	C[6](C[5,6]C[5,6]C[6]N[5])(C[6]C[6]H)(OC)	C[5,6](C[5,6]C[5]C[6]2)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|O<1>,3|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]O)(CH3){1|O<2>,3|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]C[6]N[5])(C[6]C[6]H)(OC){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	111.6890	0.243	2	111.6890	0.059	2	111.6890	0.059	2	111.6890	0.059	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5]C[5]HH)(C[6]N[6]O)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]C)(O)	C[5,6](C[5]C[5]HH)(C[6]N[6]O)2(N[5]C[5]C){1|C<3>,1|C<4>,5|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){2|N<3>,2|O<1>,4|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]C)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>,2|O<1>}	109.1620	0.000	1	109.1620	0.000	1	109.0360	0.032	2	109.0360	0.032	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5]C[5]HH)(C[6]N[6]O)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]H)(O)	C[5,6](C[5]C[5]HH)(C[6]N[6]O)2(N[5]C[5]C){1|C<3>,1|C<4>,5|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){2|N<3>,2|O<1>,4|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]H)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>,2|O<1>}	108.9100	0.000	1	108.9100	0.000	1	109.0360	0.032	2	109.0360	0.032	2	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:4:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<3>,1|N<3>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H){1|S<4>,2|H<1>,3|C<3>}	111.3030	0.000	1	111.3030	0.000	1	111.3030	0.000	1	111.3030	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:4:	4:4:4:	4:3:1:	C[5,5,6,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,5,6,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,5,6,6]N[5]C)(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,3|C<4>}	110.0930	0.000	1	110.0930	0.000	1	110.0930	0.000	1	112.8965	4.417	4	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:4:	4:4:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH){2|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,3|C<4>}	113.6960	0.000	1	113.6960	0.000	1	113.8310	1.386	3	112.8965	4.417	4	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:3:3:4:	4:4:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,3|C<4>}	113.8985	1.657	2	113.8985	2.745	2	113.8310	1.386	3	112.8965	4.417	4	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6]	4:4:3:3:	4:3:2:	3:4:1:	C[5]-4:C[6]-4:N[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]O[6]H)(N[5]C[6a]N[5])(C[6]C[6,6a]O)	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5])	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O)	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]O[6]H)(N[5]C[6a]N[5])(C[6]C[6,6a]O){9|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]){1|O<1>,1|O<2>,4|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O){1|N<2>,1|O<2>,3|H<1>,6|C<3>}	107.8160	0.000	1	107.8160	0.000	1	107.8160	0.000	1	107.8160	0.000	1	111.4235	3.521	134	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	3:3:3:1:	4:3:3:	4:3:3:	N[5]-3:C[6]-3:S[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:N[6]-3:C[6]-3:	C[5](N[5]C[6a]C[5])(C[6]C[6]N[6])(S[5]C[5]Pd)(H)	N[5](C[5]C[6]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6](C[5]N[5]S[5]H)(N[6]C[6]Pd)(C[6]C[6]H)	C[5](N[5]C[6a]C[5])(C[6]C[6]N[6])(S[5]C[5]Pd)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|Pd<4>,1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6](C[5]N[5]S[5]H)(N[6]C[6]Pd)(C[6]C[6]H){1|C<4>,2|H<1>,3|C<3>}	111.4760	0.000	1	111.4760	0.000	1	111.4760	0.000	1	111.4760	0.000	1	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	3:3:3:1:	4:3:4:	4:3:3:	C[5,6a]-3:C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6]-3:C[6]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(CCHH)	C[6](C[5]C[5,6a]N[5]H)(C[6]C[6]N)(C[6]C[6]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2)(N[5]C[5]C)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>,2|O<1>}	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(CCHH){4|C<3>}	C[6](C[5]C[5,6a]N[5]H)(C[6]C[6]N)(C[6]C[6]O){2|C<4>,3|C<3>,4|H<1>}	116.3510	0.000	1	116.3510	0.000	1	116.3510	0.000	1	116.3510	0.000	1	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	3:3:3:2:	4:4:2:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5])	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(OCo)	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Co)(C[6]C[6]H)	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5]){1|Co<6>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(OCo){2|C<3>,2|H<1>,2|N<3>}	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Co)(C[6]C[6]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.4594	0.818	8	110.4594	0.669	8	110.2332	0.950	10	110.2332	0.950	10	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	3:3:3:2:	4:4:2:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5])	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(ONi)	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Ni)(C[6]C[6]H)	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5]){1|Ni<6>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(ONi){2|C<3>,2|H<1>,2|N<3>}	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Ni)(C[6]C[6]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	109.3285	1.350	2	109.3285	1.822	2	110.2332	0.950	10	110.2332	0.950	10	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	3:3:3:3:	4:4:1:	4:3:2:	C[6a]-3:C[5]-3:C[6]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6]-3:C[6]-2:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(C[6]C[6]2)(N[5]S[5]H)	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H)	C[6](C[5]C[6a]C[5]N[5])(C[6]C[6]H)(C[6]C[6])	C[5](C[6a]C[6a]2)(C[5]N[5]O)(C[6]C[6]2)(N[5]S[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H){1|C<2>,1|C<4>,1|O<1>,3|C<3>}	C[6](C[5]C[6a]C[5]N[5])(C[6]C[6]H)(C[6]C[6]){1|N<3>,1|O<1>,1|S<4>,3|C<3>,3|H<1>}	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6]-3:N[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:N[6]-3:C[6]-3:	C[5](N[5]C[6a]C[5])(C[6]C[6]N[6])(N[5]C[5]CdC)(H)	N[5](C[5]C[6]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6](C[5]N[5]2H)(N[6]C[6]Cd)(C[6]C[6]H)	C[5](N[5]C[6a]C[5])(C[6]C[6]N[6])(N[5]C[5]CdC)(H){4|C<3>,5|H<1>}	N[5](C[5]C[6]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|Cd<5>,1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6](C[5]N[5]2H)(N[6]C[6]Cd)(C[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	110.9700	0.000	1	110.9700	0.000	1	110.9700	0.000	1	110.9700	0.000	1	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	3:4:3:1:	4:4:1:	4:3:3:	C[6]-3:N[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])(N[5]C[5]CdC)(N[5]C[5]H)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(H)	C[6](C[5]N[5]2H)(N[6]C[6]Cd)(C[6]C[6]H)	C[5](C[6]C[6]N[6])(N[5]C[5]CdC)(N[5]C[5]H)(H){3|H<1>,4|C<3>}	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(H){1|Cd<6>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[6](C[5]N[5]2H)(N[6]C[6]Cd)(C[6]C[6]H){1|C<3>,3|C<4>,3|H<1>}	114.9290	0.000	1	114.9290	0.000	1	114.9290	0.000	1	114.9290	0.000	1	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP2	C[5]	N[5]	C[6]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[5]C[6]N[5]H)(C[6]C[6]N[6])(N[5]C[5]H)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(H)	C[6](C[5]C[5]N[5]H)(N[6]C[6]Cd)(C[6]C[6]H)	C[5](C[5]C[6]N[5]H)(C[6]C[6]N[6])(N[5]C[5]H)(H){1|Cd<6>,1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(H){1|Cd<6>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[6](C[5]C[5]N[5]H)(N[6]C[6]Cd)(C[6]C[6]H){1|C<4>,1|N<4>,2|C<3>,4|H<1>}	90.9233	0.000	1	90.9233	0.000	1	90.9233	0.000	1	90.9233	0.000	1	109.9286	29.614	16	111.5406	7.408	193
474	542	762	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,5]	C[6,6]	4:3:3:3:	4:4:3:	4:4:1:	C[5,3x6]-4:C[6,6]-3:N[5,5]-3:C[5]-3:	C[5,5,6,6]-4:C[5]-4:C[5]-3:	C[5,5,6,6]-4:C[3x6]-4:O-1:	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(N[5,5]C[5]2)(C[5]C[5]C)	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O)	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(O)	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(N[5,5]C[5]2)(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(O){2|H<1>,4|C<3>,4|C<4>}	108.5720	0.000	1	108.5720	0.000	1	108.5720	0.000	1	108.5720	0.000	1	106.0540	4.872	3	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,5]	C[6,6]	4:3:3:4:	4:4:4:	4:4:1:	C[5,3x6]-4:N[5,5]-3:C[6,6]-3:C[5]-4:	C[5,5,6,6]-4:S[5]-4:C[5]-4:	C[5,5,6,6]-4:C[3x6]-4:O-1:	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(N[5,5]C[5]S[5])(C[6,6]C[3x6]O)(C[5]C[5]HH)	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH)	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(O)	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(N[5,5]C[5]S[5])(C[6,6]C[3x6]O)(C[5]C[5]HH){1|C<3>,1|C<4>,2|O<1>,7|H<1>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(O){1|C<3>,1|S<4>,3|C<4>,6|H<1>}	104.7950	0.484	2	104.7950	0.234	2	104.7950	0.234	2	104.7950	0.234	2	106.0540	4.872	3	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[6]	4:3:3:3:	4:4:3:	4:3:1:	C[5,6]-4:C[5]-3:N[5,5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H){1|I<1>,2|O<1>,3|C<3>,5|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	110.0660	1.035	2	110.0660	1.072	2	110.0660	1.072	2	110.0660	1.072	2	109.3948	1.040	4	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[6]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:S[5]-4:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]S[5])(C[5]C[6a]C[5])(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]S[5])(C[5]C[6a]C[5])(C[6]C[6]H){1|I<1>,2|O<1>,4|C<3>,6|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO){1|C<4>,1|I<1>,2|C<3>,4|H<1>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,2|C<3>,3|C<4>}	108.3730	0.000	1	108.3730	0.000	1	108.3730	0.000	1	108.3730	0.000	1	109.3948	1.040	4	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[6]	4:3:4:3:	4:4:3:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-4:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6]-3:H-1:	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(C[5]C[5]CH)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H)	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(C[5]C[5]CH)(C[6]C[6]H){1|O<1>,2|C<3>,8|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	C[6](C[5,5,6]C[5,6]N[5,5]C[5])(C[6]C[6]H)(H){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	109.0740	0.000	1	109.0740	0.000	1	109.0740	0.000	1	109.0740	0.000	1	109.3948	1.040	4	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6,6]	N[5,5,6]	C[6]	4:3:3:1:	4:4:4:	4:3:1:	C[5,6,6]-4:N[5,5,6]-3:C[6]-3:H-1:	C[5,6,6]-4:S[5,5]-4:C[5,6]-4:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](C[5,6,6]C[5,5,6]N[5a,6]H)(N[5,5,6]C[5,6]S[5,5])(C[6]C[6]H)(H)	N[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH)	C[6](C[5,6,6]C[5,6,6]N[5,5,6]H)(C[6]N[5a,6]H)(H)	C[5,6,6](C[5,6,6]C[5,5,6]N[5a,6]H)(N[5,5,6]C[5,6]S[5,5])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,2|O<1>,4|H<1>}	N[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH){1|C<3>,1|N<3>,5|H<1>}	C[6](C[5,6,6]C[5,6,6]N[5,5,6]H)(C[6]N[5a,6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|S<4>,2|C<4>}	111.8160	1.131	2	111.8160	1.280	2	111.8160	1.280	2	111.8160	1.280	2	111.8160	1.280	2	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6]	3:2:4:3:	4:3:4:	4:3:1:	N[5,6]-3:O[6,6]-2:C[5]-4:C[6]-3:	C[5,6,6]-4:C[6,6a]-3:C[5]-4:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](N[5,6]C[6,6a]C[5])(O[6,6]C[3x6])(C[5]C[5]HH)(C[6]C[6]H)	N[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]HH)	C[6](C[5,6,6]N[5,6]O[6,6]C[5])(C[6]C[6]H)(H)	C[5,6,6](N[5,6]C[6,6a]C[5])(O[6,6]C[3x6])(C[5]C[5]HH)(C[6]C[6]H){2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]HH){1|C<4>,3|C<3>,5|H<1>}	C[6](C[5,6,6]N[5,6]O[6,6]C[5])(C[6]C[6]H)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	108.1590	0.000	1	108.1590	0.000	1	108.1590	0.000	1	108.1590	0.000	1	110.2025	12.765	4	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6]	3:3:3:3:	4:4:3:	4:3:1:	C[6,6]-3:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](C[6,6]C[6,6a]C[6])(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O)	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(H)	C[5,6,6](C[6,6]C[6,6a]C[6])(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|Br<1>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O){1|Br<1>,1|H<1>,5|C<3>}	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]H)(H){1|C<4>,1|O<1>,5|C<3>}	112.4690	0.000	1	112.4690	0.000	1	112.4690	0.000	1	112.4690	0.000	1	110.2025	12.765	4	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6]	3:3:3:3:	4:4:4:	4:3:1:	C[6,6a]-3:C[5,6]-3:N[5,6]-3:C[6]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[6](C[5,6,6]C[6,6a]C[5,6]N[5,6])(C[6]C[6]H)(H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,3|C<3>,9|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH){4|C<3>,5|H<1>}	C[6](C[5,6,6]C[6,6a]C[5,6]N[5,6])(C[6]C[6]H)(H){1|O<1>,3|C<3>,3|C<4>}	113.8960	0.000	1	113.8960	0.000	1	113.8960	0.000	1	113.8960	0.000	1	110.2025	12.765	4	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6]	3:4:3:3:	4:4:4:	4:3:1:	C[5a,6]-3:C[5,6]-4:N[5,6]-3:C[6]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]HH)(N[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](C[5,6,6]C[5a,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]C[6]HH)	C[6](C[5,6,6]C[5a,6]C[5,6]N[5,6])(C[6]C[6]C)(H)	C[5,6,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]HH)(N[5,6]C[5]C[6])(C[6]C[6]H){2|C<4>,3|C<3>,6|H<1>}	N[5,6](C[5,6,6]C[5a,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[6](C[5,6,6]C[5a,6]C[5,6]N[5,6])(C[6]C[6]C)(H){1|C<3>,1|N<3>,3|C<4>,4|H<1>}	106.2860	0.000	1	106.2860	0.000	1	106.2860	0.000	1	106.2860	0.000	1	110.2025	12.765	4	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6,6]	N[5]	C[4x6]	4:3:3:1:	4:4:4:	4:4:3:	C[5,4x6]-4:C[4x6]-3:N[5]-3:H-1:	C[5,6,6]-4:C[5]-4:C-4:	C[5,6,6]-4:C[6x6]-4:C[6,6]-3:	C[5,6,6](C[5,4x6]C[3x6]C[5,6]C[6,6])(C[4x6]C[6,6]C[6x6])(N[5]C[5]C)(H)	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(CC[6a]HH)	C[4x6](C[5,6,6]C[5,4x6]N[5]H)(C[6x6]C[4x6]C[6,6]2)(C[6,6]C[3x6]H)	C[5,6,6](C[5,4x6]C[3x6]C[5,6]C[6,6])(C[4x6]C[6,6]C[6x6])(N[5]C[5]C)(H){1|O<2>,5|H<1>,7|C<4>}	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(CC[6a]HH){1|C<3>,5|C<4>}	C[4x6](C[5,6,6]C[5,4x6]N[5]H)(C[6x6]C[4x6]C[6,6]2)(C[6,6]C[3x6]H){1|O<2>,5|H<1>,7|C<4>}	116.8460	0.000	1	116.8460	0.000	1	116.8460	0.000	1	116.8460	0.000	1	116.8460	0.000	1	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6,6]	N[5]	C[6,6]	3:3:3:3:	4:4:1:	4:3:2:	C[6,6a]-3:C[6,6]-3:N[5,6]-3:N[5]-3:	C[5,6,6]-4:C[5]-4:H-1:	C[5,6,6]-4:C[6,6a]-3:N[6]-2:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H)	N[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[5]C[5]HH)(H)	C[6,6](C[5,6,6]C[6,6a]N[5,6]N[5])(C[6,6a]C[6,6a]C[6a])(N[6]C[6])	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H){1|C<4>,1|N<2>,3|C<3>,7|H<1>}	N[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[5]C[5]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[6,6](C[5,6,6]C[6,6a]N[5,6]N[5])(C[6,6a]C[6,6a]C[6a])(N[6]C[6]){1|N<2>,3|C<3>,3|C<4>,4|H<1>}	106.9010	0.000	1	106.9010	0.000	1	106.9010	0.000	1	106.9010	0.000	1	106.9010	0.000	1	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:4:	4:2:1:	N[5,6]-3:C[5,6]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]O[6]O)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]N[5,6]H)(O[6]C[6])(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]O[6]O)(H){2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[5,6]C[5,6]N[5,6]H)(O[6]C[6])(O){3|H<1>,4|C<4>}	112.6900	0.000	1	112.6900	0.000	1	112.6900	0.000	1	112.6900	0.000	1	113.1315	0.390	2	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	4:3:3:1:	4:4:4:	4:3:1:	C[5,6]-4:N[5,6]-3:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5,5,6]HH)(N[5,6]C[5,6]C[6])(C[6]C[6]H)(H)	N[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[5,6]H)(H)	C[5,6](C[5,6]C[5,5,6]HH)(N[5,6]C[5,6]C[6])(C[6]C[6]H)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[5,6]H)(H){1|C<3>,2|H<1>,3|C<4>}	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	113.1315	0.390	2	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:2:2:3:	3:4:4:	4:2:4:	N[5]-3:O[6]-2:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:C-4:	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3)	C[6](C[5,6]N[5]O[6]S[5])(N[6]C[6,6a])(CH3)	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[6](C[5,6]N[5]O[6]S[5])(N[6]C[6,6a])(CH3){1|C<4>,4|C<3>}	116.1780	0.000	1	116.1780	0.000	1	116.1780	0.000	1	116.1780	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:2:2:3:	4:3:4:	4:3:1:	N[5]-3:Se[5]-2:Se[6]-2:C[6]-3:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5]C[5,6a]C)(Se[5]C[5,6a])(Se[6]C[6,6a])(C[6]N[6]O)	N[5](C[5,6]Se[5]Se[6]C[6])(C[5,6a]C[5,6a]C[6a])(CH3)	C[6](C[5,6]Se[5]Se[6]N[5])(N[6]C[6,6a]C)(O)	C[5,6](N[5]C[5,6a]C)(Se[5]C[5,6a])(Se[6]C[6,6a])(C[6]N[6]O){1|C<4>,4|C<3>}	N[5](C[5,6]Se[5]Se[6]C[6])(C[5,6a]C[5,6a]C[6a])(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6](C[5,6]Se[5]Se[6]N[5])(N[6]C[6,6a]C)(O){1|C<4>,4|C<3>}	112.5720	0.000	1	112.5720	0.000	1	112.5720	0.000	1	112.5720	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:3:3:2:	4:4:4:	4:3:1:	C[6]-3:C[6]-3:N[5]-3:O[5]-2:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[6]C[6]H)2(N[5]C[5]S)(O[5]C[5])	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO)	C[6](C[5,6]C[6]N[5]O[5])(C[6]C[6]H)(H)	C[5,6](C[6]C[6]H)2(N[5]C[5]S)(O[5]C[5]){1|C<3>,6|H<1>}	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6](C[5,6]C[6]N[5]O[5])(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>,1|S<4>,2|C<4>}	112.0530	3.799	2	112.0530	14.429	2	112.0530	14.429	2	112.0530	14.429	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:3:3:3:	4:3:2:	4:3:1:	C[5,5a]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5a]N[5,5a]C[5a])(C[6]C[6]H)2(N[5]C[5]O)	N[5](C[5,6]C[5,5a]C[6]2)(C[5]N[5,5a]O)(OC)	C[6](C[5,6]C[5,5a]C[6]N[5])(C[6]C[6]H)(H)	C[5,6](C[5,5a]N[5,5a]C[5a])(C[6]C[6]H)2(N[5]C[5]O){1|O<1>,3|C<3>,3|H<1>}	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[6](C[5,6]C[5,5a]C[6]N[5])(C[6]C[6]H)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	110.3800	0.895	2	110.3800	0.801	2	110.3800	0.801	2	110.3800	0.801	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:3:3:3:	4:4:1:	4:3:2:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6a]-3:N[6]-2:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H)	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6a]C[6a]2)(N[6]C[6])	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,4|C<3>,8|H<1>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6a]C[6a]2)(N[6]C[6]){3|C<4>,4|C<3>,5|H<1>}	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:4:3:2:	4:3:3:	4:4:3:	N[5]-3:C[6]-4:C[6]-3:O[5]-2:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5,6]-4:C[6]-4:C-3:	C[5,6](N[5]C[6a]C[5])(C[6]C[6]CH)(C[6]C[6]C)(O[5]N[5])	N[5](C[5,6]C[6]2O[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6](C[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CC[6a]H)	C[5,6](N[5]C[6a]C[5])(C[6]C[6]CH)(C[6]C[6]C)(O[5]N[5]){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5,6]C[6]2O[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<4>,5|C<3>}	C[6](C[5,6]C[6]N[5]O[5])(C[6]N[6]HH)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>,3|C<4>}	113.8670	0.000	1	113.8670	0.000	1	113.8670	0.000	1	113.8670	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:4:3:3:	4:3:2:	4:4:1:	C[6,6a]-3:C[5]-4:N[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[5,6]-4:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[5,6]O)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[6a]C[6a]2)(N[5]C[5])	C[6](C[5,6]C[6,6a]C[5]N[5])(C[5,6]C[5]C[6]N[5])(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[5,6]O){1|H<1>,1|N<3>,2|C<4>,7|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	C[6](C[5,6]C[6,6a]C[5]N[5])(C[5,6]C[5]C[6]N[5])(O){2|N<2>,4|H<1>,8|C<3>}	111.5600	0.000	1	111.5600	0.000	1	111.5600	0.000	1	111.5600	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	3:4:3:3:	4:4:1:	4:3:1:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6]-3:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]O)(N[5]C[5]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]C[5]CH)(H)	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6]C[6]H)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]O)(N[5]C[5]H){1|C<4>,3|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]C[5]CH)(H){1|O<1>,3|C<3>,4|H<1>}	C[6](C[5,6]C[6,6a]C[5]N[5])(C[6]C[6]H)(O){2|C<3>,2|C<4>,4|H<1>}	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:2:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(H){3|C<4>,4|C<3>}	109.8370	1.886	4	109.8370	3.556	4	109.8370	3.556	4	109.8370	3.556	4	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:2:2:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:O-2:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(OC)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,1|N<2>,1|O<2>,2|C<4>,3|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(OC){3|C<4>,4|C<3>}	113.6610	0.054	2	113.6610	0.003	2	113.6610	0.003	2	113.6610	0.003	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:2:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:C-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(CH3)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,1|N<2>,3|C<3>,3|C<4>}	C[6](C[5,6]C[5]N[5]O[6])(N[6]C[6,6a])(CH3){3|C<4>,4|C<3>}	113.7270	0.000	1	113.7270	0.000	1	113.7270	0.000	1	113.7270	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6]H)(H){1|N<3>,3|C<3>,3|C<4>}	113.2160	3.857	2	113.2160	14.873	2	112.5239	1.530	17	112.5239	1.530	17	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){2|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){3|C<4>,4|C<3>}	112.7073	0.887	4	112.7073	0.787	4	112.5239	1.530	17	112.5239	1.530	17	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,2|C<4>,5|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){3|C<4>,4|C<3>}	112.4867	0.638	3	112.3314	0.574	11	112.5239	1.530	17	112.5239	1.530	17	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){3|C<4>,4|C<3>}	112.2731	0.831	8	112.3314	0.574	11	112.5239	1.530	17	112.5239	1.530	17	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:2:3:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5,6]CC)(N[5]C[5,6]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6]C[5,6]C[6]Ru)(C[5,6]C[5]C[6]O[6])(CH3)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H)	C[5,6](C[5]C[5,6]CC)(N[5]C[5,6]C)(O[6]C[6,6a])(C[6]C[6]H){1|Ru<11>,1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]Ru)(C[5,6]C[5]C[6]O[6])(CH3){2|C<3>,2|H<1>,4|C<4>}	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6,6a]H)(H){2|C<3>,5|C<4>}	109.0715	0.892	2	109.0715	0.795	2	109.0715	0.795	2	109.0715	0.795	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	3:4:1:	4:3:1:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5,6a]C[6,6]H)(N[5]C[5,6a]H)(C[6]C[6]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(H)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]C)(H)	C[5,6](C[5,6]C[5,6a]C[6,6]H)(N[5]C[5,6a]H)(C[6]C[6]H)(H){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(H){1|C<4>,3|C<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]C)(H){2|C<3>,2|C<4>,3|H<1>}	110.3460	0.000	1	110.3460	0.000	1	110.3460	0.000	1	110.3460	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	3:4:4:	4:3:3:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6]-3:N-3:	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]N)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]H)(NOO)	C[5,6](C[5,6]C[5,6a]C[6,6]C)(N[5]C[5,6a]C)(C[6]C[6]N)(H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]H)(NOO){2|C<4>,4|C<3>}	111.6630	0.000	2	111.6630	0.000	2	111.6630	0.000	2	109.3520	16.022	3	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	3:4:4:	4:3:3:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:C[6]-3:C-3:	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,1|S<4>,2|C<3>,2|H<1>}	104.7300	0.000	1	104.7300	0.000	1	104.7300	0.000	1	109.3520	16.022	3	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:1:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[6,6a]O[5]H)(C[6]C[6]H)(N[5]C[5]H)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6a]H)(H)	C[5,6](C[5,6]C[6,6a]O[5]H)(C[6]C[6]H)(N[5]C[5]H)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6a]H)(H){1|O<2>,2|H<1>,3|C<3>}	123.0555	0.325	2	123.0555	0.105	2	123.0555	0.105	2	123.0555	0.105	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:1:	4:3:3:	C[5,5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[6]-3:C-3:	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(C[6]C[6]C)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(H)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(COO)	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(C[6]C[6]C)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,4|C<3>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(COO){2|C<3>,2|C<4>,3|H<1>}	111.8760	0.000	1	111.8760	0.000	1	111.8760	0.000	1	111.8760	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:1:	4:4:1:	C[5,5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[6,6]-4:O-1:	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6]C[6,6]O)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(H)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[6,6]C[6]H)(O)	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6]C[6,6]O)(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[6,6]C[6]H)(O){2|C<3>,4|C<4>,4|H<1>}	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]C)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]C)(H){1|S<4>,2|H<1>,3|C<3>}	106.5880	0.000	1	106.5880	0.000	1	106.5880	0.000	1	109.2725	14.413	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]N[6]H)(N[5]C[6a]C[5])(C[6]C[6]H)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]N[6]H)(N[5]C[6a]C[5])(C[6]C[6]H)(H){2|C<2>,3|C<3>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<2>,1|N<2>,3|C<3>,5|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	109.2725	14.413	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:3:1:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[6]C[6]H)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[6]C[6]H)(N[5]C[5]S)(H){1|C<3>,3|C<4>,3|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]H)(H){1|C<3>,1|N<3>,1|S<4>,2|C<4>,2|H<1>}	113.7394	1.289	5	113.7394	1.661	5	113.7394	1.661	5	113.4043	1.524	7	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]CH)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]H)(N[5]C[5]C)(H){1|C<4>,2|C<3>,7|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]CH){1|C<4>,2|C<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(H){1|C<3>,2|H<1>,4|C<4>}	112.5665	0.732	2	112.5665	0.536	2	112.5665	0.536	2	113.4043	1.524	7	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:4:1:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:O-1:	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HH)(O)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]S)(H){1|C<3>,1|C<4>,7|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HH)(O){1|H<1>,1|O<2>,1|S<4>,2|C<3>,2|C<4>}	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:4:2:	C[5,6,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:N-2:	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]N)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5]CH)(CCHH)	C[6](C[5,6]C[5,6,6]N[5]H)(C[6]C[5,6]HH)(NO)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]N)(N[5]C[5]C)(H){1|C<3>,1|N<3>,2|C<4>,8|H<1>}	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5]CH)(CCHH){1|N<2>,2|H<1>,3|C<4>}	C[6](C[5,6]C[5,6,6]N[5]H)(C[6]C[5,6]HH)(NO){2|O<2>,5|C<4>}	113.5730	0.000	1	113.5730	0.000	1	113.5730	0.000	1	110.0865	24.311	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:4:2:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N-2:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]N)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NO)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]N)(N[5]C[5]S)(H){1|C<4>,5|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|N<2>,2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NO){1|S<4>,2|C<4>,4|H<1>}	106.6000	0.000	1	106.6000	0.000	1	106.6000	0.000	1	110.0865	24.311	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:4:3:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C-3:	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CCHH)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCC)	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(N[5]C[5]C)(H){1|N<3>,3|C<3>,6|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CCHH){1|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCC){3|C<3>,3|C<4>}	115.9570	0.000	1	115.9570	0.000	1	117.4105	4.225	2	117.4105	4.225	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:4:3:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C-3:	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CCHH)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCH)	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(N[5]C[5]C)(H){1|C<4>,1|N<3>,2|C<3>,7|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(CCHH){2|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)(CCH){1|C<3>,2|H<1>,4|C<4>}	118.8640	0.000	1	118.8640	0.000	1	117.4105	4.225	2	117.4105	4.225	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:2:	4:3:1:	C[5]-4:N[5]-3:C[6]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]N[6]O)2	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5])	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]H)(O)	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]N[6]O)2{1|Br<1>,2|H<1>,5|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,2|N<3>,2|O<1>,3|C<3>,3|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]H)(O){1|H<1>,1|N<2>,1|N<3>,2|O<1>,3|C<3>}	110.7050	0.161	2	110.7050	0.026	2	110.7050	0.026	2	110.7050	0.026	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|C<4>,1|S<2>,3|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>,4|C<3>}	116.2410	0.000	1	116.2410	0.000	1	116.2410	0.000	1	116.2410	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:3:	4:4:1:	4:2:1:	C[5,6]-4:C[6]-3:N[5]-3:C-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O[6]-2:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]C[6a]H)(H)	C[6](C[5,6]C[5,6]N[5]C)(O[6]C[6,6a])(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO){1|H<1>,5|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]C[6a]H)(H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[6](C[5,6]C[5,6]N[5]C)(O[6]C[6,6a])(O){2|C<3>,2|C<4>,2|H<1>}	108.3380	0.000	1	108.3380	0.000	1	108.3380	0.000	1	108.3380	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:3:	4:4:1:	4:3:1:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5]C[5]HH)(C[6]C[6]H)2(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(H)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]C)(H)	C[5,6](C[5]C[5]HH)(C[6]C[6]H)2(N[5]C[5]H){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(H){2|C<3>,6|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]C)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	111.2615	2.815	2	111.2615	7.924	2	111.2615	7.924	2	111.2615	7.924	2	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:3:	4:4:4:	4:3:1:	C[3,5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO)	C[6](C[5,6]C[3,5,6]C[6a]N[5])(C[6]C[6]H)(H)	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){4|C<3>,6|H<1>}	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6](C[5,6]C[3,5,6]C[6a]N[5])(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,2|C<3>,3|C<4>}	106.1940	0.000	1	106.1940	0.000	1	106.1940	0.000	1	106.1940	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:4:	4:2:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]O[5]C)(CH3)	N[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CC[6a]HH)	C[6](C[5,6]C[5,6]N[5]C)(N[6]C[6]C)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]O[5]C)(CH3){3|C<4>}	N[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CC[6a]HH){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(N[6]C[6]C)(O){1|O<2>,2|C<4>,4|H<1>}	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:4:	4:3:2:	3:4:1:	C[5]-4:N[5]-3:C[6]-3:C[6]-4:	C[5,6]-4:C[6a]-3:N[5]-2:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[6,6a]O)(C[6]C[6]HH)	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5])	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O)	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[6,6a]O)(C[6]C[6]HH){2|H<1>,7|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<1>,5|C<3>,5|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O){1|C<4>,1|N<2>,4|H<1>,5|C<3>}	110.3210	0.000	1	110.3210	0.000	1	110.3210	0.000	1	110.3210	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:4:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>,2|C<3>}	107.2610	0.000	1	107.2610	0.000	1	107.2610	0.000	1	107.2610	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:4:	4:4:1:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]C[5]H)(CH3)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(H)	C[6](C[5,6]C[5,6]N[5]C)(N[6]C[6]H)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]N[6]O)(N[5]C[5]H)(CH3){2|C<3>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(N[6]C[6]H)(O){1|O<1>,2|C<4>,3|H<1>}	107.0610	0.000	1	107.0610	0.000	1	107.0610	0.000	1	107.0610	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:4:	4:4:4:	4:3:1:	C[5,5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO)	C[6](C[5,6]C[5,5,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[5,6]C[5,5,6]N[5]C)(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,3|C<4>}	111.0520	0.000	1	111.0520	0.000	1	111.0520	0.000	1	112.0935	1.504	4	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:4:	4:4:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>,1|S<4>,2|C<4>}	111.0480	0.000	1	112.4407	1.532	3	112.4407	1.532	3	112.0935	1.504	4	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:3:4:	4:4:4:	4:3:1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]C)(C[6]C[6]H)(H){1|H<1>,1|O<1>,1|S<4>,3|C<4>}	113.1370	0.395	2	112.4407	1.532	3	112.4407	1.532	3	112.0935	1.504	4	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:3:4:3:	4:2:1:	3:4:1:	C[5]-4:C[6]-3:C[6]-4:N[5]-3:	C[5,6]-4:N[5]-2:H-1:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6,6a]O)(C[6]C[6]HH)(N[5]N[5]H)	N[5](C[5,6]C[5]C[6]2)(N[5]C[5])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O)	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6,6a]O)(C[6]C[6]HH)(N[5]N[5]H){1|P<4>,2|H<1>,4|C<3>}	N[5](C[5,6]C[5]C[6]2)(N[5]C[5])(H){1|C<4>,1|O<1>,1|P<4>,2|C<3>,3|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(O){1|C<4>,1|N<2>,4|C<3>,5|H<1>}	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:4:3:3:	4:3:2:	4:4:1:	C[5]-4:C[6]-4:N[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[5,6]-4:O-1:	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6,6a]HH)(N[5]C[6a]N[5])(C[6]C[5,6]O)	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5])	C[6](C[5,6]C[6,6a]C[5]N[5])(C[5,6]C[5]C[6]N[5])(O)	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6,6a]HH)(N[5]C[6a]N[5])(C[6]C[5,6]O){1|C<4>,1|N<3>,7|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<1>,5|C<3>,5|H<1>}	C[6](C[5,6]C[6,6a]C[5]N[5])(C[5,6]C[5]C[6]N[5])(O){2|N<2>,4|H<1>,8|C<3>}	108.8270	0.000	1	108.8270	0.000	1	108.8270	0.000	1	108.8270	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:4:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:C[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H)(N[5]C[5]2)	N[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)2	C[6](C[5,6]C[5,6]C[5]N[5])(C[6]C[6,6]C[6a])(H)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H)(N[5]C[5]2){2|C<3>,3|C<4>,8|H<1>}	N[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)2{2|C<3>,2|C<4>,8|H<1>}	C[6](C[5,6]C[5,6]C[5]N[5])(C[6]C[6,6]C[6a])(H){3|H<1>,4|C<3>,4|C<4>}	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6]	4:4:3:3:	4:4:4:	4:4:1:	C[5]-4:C[6]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6]-4:O-1:	C[5,6](C[5]C[5]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCHH)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CC)(O)	C[5,6](C[5]C[5]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[5]C[5]C){1|C<3>,2|C<4>,6|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCHH){1|O<1>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CC)(O){1|O<2>,4|C<4>,5|H<1>}	110.7020	0.000	1	110.7020	0.000	1	110.7020	0.000	1	110.7020	0.000	1	111.9790	9.690	77	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:3:2:1:	4:4:1:	4:3:3:	C[6]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6]-3:N[6]-3:	C[5](C[6]C[6]N[6])(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6]S[5]H)(C[5]C[5]HH)(H)	C[6](C[5]N[5]S[5]H)(C[6]C[6]C)(N[6]C[6]H)	C[5](C[6]C[6]N[6])(N[5]C[5]H)(S[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6]S[5]H)(C[5]C[5]HH)(H){1|C<3>,1|N<3>,2|H<1>}	C[6](C[5]N[5]S[5]H)(C[6]C[6]C)(N[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	114.1070	0.000	1	114.1070	0.000	1	114.1070	0.000	1	114.1070	0.000	1	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:3:3:2:	4:4:2:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5])	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(OCo)	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Co)(C[6]C[6]H)	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5]){1|Co<6>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(OCo){2|C<3>,2|H<1>,2|N<3>}	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Co)(C[6]C[6]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.3206	0.698	8	110.3206	0.487	8	110.0180	1.818	16	110.0180	1.818	16	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:3:3:2:	4:4:2:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5])	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(OFe)	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Fe)(C[6]C[6]H)	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5]){1|Fe<6>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(OFe){2|C<3>,2|H<1>,2|N<3>}	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Fe)(C[6]C[6]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	109.4648	2.042	6	109.4648	4.169	6	110.0180	1.818	16	110.0180	1.818	16	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:3:3:2:	4:4:2:	4:3:3:	C[6]-3:C[6]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5])	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(ONi)	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Ni)(C[6]C[6]H)	C[5](C[6]C[6]N[6])2(N[5]C[5]O)(O[5]C[5]){1|Ni<6>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[6]2O[5])(C[5]C[5]CC)(ONi){2|C<3>,2|H<1>,2|N<3>}	C[6](C[5]C[6]N[5]O[5])(N[6]C[6]Ni)(C[6]C[6]H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.4670	0.226	2	110.4670	0.051	2	110.0180	1.818	16	110.0180	1.818	16	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6]-3:N[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:N[6]-3:C[6]-3:	C[5](N[5]C[6a]C[5])(C[6]C[6]N[6])(N[5]C[5]ZnC)(H)	N[5](C[5]C[6]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6](C[5]N[5]2H)(N[6]C[6]Zn)(C[6]C[6]H)	C[5](N[5]C[6a]C[5])(C[6]C[6]N[6])(N[5]C[5]ZnC)(H){4|C<3>,5|H<1>}	N[5](C[5]C[6]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|Zn<5>,1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6](C[5]N[5]2H)(N[6]C[6]Zn)(C[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	112.4950	0.000	1	112.4950	0.000	1	112.4950	0.000	1	112.4950	0.000	1	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:4:3:1:	4:4:1:	4:3:3:	C[6]-3:N[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])(N[5]C[5]CuC)(N[5]C[5]H)(H)	N[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(H)	C[6](C[5]N[5]2H)(N[6]C[6]Cu)(C[6]C[6]H)	C[5](C[6]C[6]N[6])(N[5]C[5]CuC)(N[5]C[5]H)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(H){1|Cu<5>,1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[5]N[5]2H)(N[6]C[6]Cu)(C[6]C[6]H){1|C<3>,3|C<4>,3|H<1>}	111.3850	0.461	2	111.3850	0.213	2	111.6517	0.293	4	111.6517	0.293	4	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:4:3:1:	4:4:1:	4:3:3:	C[6]-3:N[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])(N[5]C[5]MnC)(N[5]C[5]H)(H)	N[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(H)	C[6](C[5]N[5]2H)(N[6]C[6]Mn)(C[6]C[6]H)	C[5](C[6]C[6]N[6])(N[5]C[5]MnC)(N[5]C[5]H)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(H){1|Mn<6>,1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[5]N[5]2H)(N[6]C[6]Mn)(C[6]C[6]H){1|C<3>,3|C<4>,3|H<1>}	111.9185	0.619	2	111.9185	0.383	2	111.6517	0.293	4	111.6517	0.293	4	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	3:4:3:1:	4:4:3:	4:3:3:	C[6]-3:N[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[6]C[6]N[6])(N[5]C[5]FeC)(N[5]C[5]C)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO)	C[6](C[5]N[5]2H)(N[6]C[6]Fe)(C[6]C[6]H)	C[5](C[6]C[6]N[6])(N[5]C[5]FeC)(N[5]C[5]C)(H){3|H<1>,4|C<3>}	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO){1|Fe<6>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[6](C[5]N[5]2H)(N[6]C[6]Fe)(C[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	109.7960	0.000	1	109.7960	0.000	1	109.7960	0.000	1	109.7960	0.000	1	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[6]-3:C[6]-3:	C[5](C[5]C[6a]N[5]H)(C[6]C[6]N[6])(N[5]C[5]C)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO)	C[6](C[5]C[5]N[5]H)(N[6]C[6]Fe)(C[6]C[6]H)	C[5](C[5]C[6a]N[5]H)(C[6]C[6]N[6])(N[5]C[5]C)(H){1|Fe<6>,1|C<4>,1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO){1|Fe<6>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[6](C[5]C[5]N[5]H)(N[6]C[6]Fe)(C[6]C[6]H){1|C<4>,1|N<4>,3|C<3>,3|H<1>}	113.8900	0.000	1	113.8900	0.000	1	113.8900	0.000	1	113.8900	0.000	1	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6]-3:C[6]-3:	C[5](C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[6](C[5]C[5]N[5]H)(C[6]C[6]H)(C[6]N[6]H)	C[5](C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]C)(H){1|C<3>,1|N<3>,6|H<1>}	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3){2|C<3>,4|H<1>}	C[6](C[5]C[5]N[5]H)(C[6]C[6]H)(C[6]N[6]H){1|C<3>,1|W<6>,3|C<4>,3|H<1>}	112.9910	0.000	1	113.2393	0.134	3	113.2393	0.134	3	113.2393	0.134	3	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6]-3:C[6]-3:	C[5](C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[6](C[5]C[5]N[5]H)(C[6]C[6]H)(C[6]N[6]H)	C[5](C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]C)(H){1|C<3>,1|N<3>,6|H<1>}	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3){2|C<3>,4|H<1>}	C[6](C[5]C[5]N[5]H)(C[6]C[6]H)(C[6]N[6]H){1|Cu<5>,1|C<3>,3|C<4>,3|H<1>}	113.3635	0.418	2	113.2393	0.134	3	113.2393	0.134	3	113.2393	0.134	3	111.1131	3.429	28	111.5061	8.863	122
474	542	762	0:SP3_SP2_SP3	C[5]	N[5]	C[6]	4:3:3:1:	4:4:4:	4:4:3:	C[5]-4:C[6]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6]-4:C[5]-4:C[6]-3:	C[5](C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)	C[6](C[6]C[6a]C[6]H)(C[5]C[5]N[5]H)(C[6]N[6]H)	C[5](C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]C)(H){1|N<3>,2|C<3>,6|H<1>}	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[6](C[6]C[6a]C[6]H)(C[5]C[5]N[5]H)(C[6]N[6]H){3|C<4>,3|H<1>,4|C<3>}	114.2660	0.000	1	114.2660	0.000	1	114.2660	0.000	1	114.2660	0.000	1	111.1131	3.429	28	111.5061	8.863	122
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:2:4:	4:3:4:	4:3:1:	N[5,6,6]-3:C[6,6]-3:S[6,6]-2:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]N[6,6]O)(S[6,6]S[6,6])(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]HH)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]N[6,6]O)(S[6,6]S[6,6])(C[5]C[5]HH){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,3|H<1>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O){1|C<3>,1|S<2>,2|H<1>,3|C<4>}	111.5830	0.000	1	111.5830	0.000	1	112.0495	0.435	2	112.0495	0.435	2	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:2:4:	4:3:4:	4:3:1:	N[5,6,6]-3:C[6,6]-3:S[6,6]-2:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]N[6,6]O)(S[6,6]S[6,6])(C[5]C[5]HO)	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]CH)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]N[6,6]O)(S[6,6]S[6,6])(C[5]C[5]HO){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|S<2>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O){1|H<1>,1|O<2>,1|S<2>,2|C<3>,2|C<4>}	112.5160	0.000	1	112.5160	0.000	1	112.0495	0.435	2	112.0495	0.435	2	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[6,6]-3:C[5]-4:S[6,6]-2:	C[5,3x6]-4:C[5,5]-4:C[6,6]-3:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[5,5]C[6,6])(C[6,6]N[6,6]O)(C[5]C[5,5]HO)(S[6,6]S[6,6])	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O)	C[5,3x6](N[5,6,6]C[5,5]C[6,6])(C[6,6]N[6,6]O)(C[5]C[5,5]HO)(S[6,6]S[6,6]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,3|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O){1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O){1|C<3>,1|H<1>,1|O<2>,1|S<2>,3|C<4>}	112.1280	0.686	2	112.5980	0.529	4	112.5980	0.529	4	111.9181	0.783	9	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[6,6]-3:C[5]-4:S[6,6]-2:	C[5,3x6]-4:C[5,5]-4:C[6,6]-3:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[5,5]C[6,6])(C[6,6]N[6,6]O)(C[5]C[5,5]HO)(S[6,6]S[6,6])	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O)	C[5,3x6](N[5,6,6]C[5,5]C[6,6])(C[6,6]N[6,6]O)(C[5]C[5,5]HO)(S[6,6]S[6,6]){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|H<1>,3|C<3>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O){1|C<3>,1|H<1>,1|O<2>,1|S<2>,3|C<4>}	113.0680	0.484	2	112.5980	0.529	4	112.5980	0.529	4	111.9181	0.783	9	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[6,6]-3:C[5]-4:S[6,6]-2:	C[5,3x6]-4:C[5,6]-4:C[6,6]-3:	C[5,3x6]-4:N[5,6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6])	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O)	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	112.0260	0.000	1	111.3742	0.336	5	111.3742	0.336	5	111.9181	0.783	9	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[6,6]-3:C[5]-4:S[6,6]-2:	C[5,3x6]-4:C[5,6]-4:C[6,6]-3:	C[5,3x6]-4:N[5,6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6])	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O)	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,4|H<1>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	111.0930	0.000	1	111.3742	0.336	5	111.3742	0.336	5	111.9181	0.783	9	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[6,6]-3:C[5]-4:S[6,6]-2:	C[5,3x6]-4:C[5,6]-4:C[6,6]-3:	C[5,3x6]-4:N[5,6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6])	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O)	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6]){1|O<1>,2|H<1>,4|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	110.5390	0.000	1	111.3742	0.336	5	111.3742	0.336	5	111.9181	0.783	9	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[6,6]-3:C[5]-4:S[6,6]-2:	C[5,3x6]-4:C[5,6]-4:C[6,6]-3:	C[5,3x6]-4:N[5,6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6])	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O)	C[5,3x6](N[5,6,6]C[5,6]C[6,6])(C[6,6]N[5,6,6]O)(C[5]C[5,6]HH)(S[6,6]S[6,6]){1|O<1>,2|H<1>,4|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6,6]C[5,3x6]O){1|N<3>,1|O<1>,1|S<2>,3|C<4>,5|H<1>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[5,6,6]C[5,3x6]C[5,6])(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	111.6065	0.189	2	111.3742	0.336	5	111.3742	0.336	5	111.9181	0.783	9	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:2:	4:3:3:	4:3:1:	N[5,6,6]-3:C[5]-4:C[6,6]-3:S[6,6]-2:	C[5,3x6]-4:C[5,6a]-3:C[6,6]-3:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[5]C[5,6a]HH)(C[6,6]N[6,6]O)(S[6,6]S[6,6])	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[3x6]O)	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O)	C[5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[5]C[5,6a]HH)(C[6,6]N[6,6]O)(S[6,6]S[6,6]){1|O<1>,2|C<3>,2|C<4>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[3x6]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	C[6,6](C[5,3x6]N[5,6,6]S[6,6]C[5])(N[6,6]C[3x6]C)(O){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	108.7050	0.000	1	108.7050	0.000	1	108.7050	0.000	1	108.7050	0.000	1	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:3:4:	4:3:1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[4x6]O)(C[5]C[5]HH)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[4x6]H)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH){1|O<1>,2|C<4>,6|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[4x6]O)(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[4x6]H)(O){1|C<3>,4|C<4>,4|H<1>}	106.1480	0.312	7	106.1480	0.097	7	106.4556	0.406	12	106.4556	0.406	12	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:3:4:	4:3:1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[5,3x6]O)(C[5]C[5]HH)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[5,3x6]C)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH){1|O<1>,3|C<4>,5|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[5,3x6]O)(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[5,3x6]C)(O){1|C<3>,4|C<4>,4|H<1>}	106.9187	0.501	3	106.9187	0.251	3	106.4556	0.406	12	106.4556	0.406	12	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:3:4:	4:3:1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[5,3x6]O)(C[5]C[5]HH)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[5,3x6]H)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH){1|O<1>,2|C<4>,6|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[5,3x6]O)(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[5,3x6]H)(O){1|C<3>,4|C<4>,4|H<1>}	107.7820	0.000	1	107.7820	0.000	1	106.4556	0.406	12	106.4556	0.406	12	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:3:4:	4:3:1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]O)(C[5]C[5]HH)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[3x6]C)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]O)(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[3x6]C)(O){1|C<3>,4|C<4>,4|H<1>}	105.8930	0.000	1	105.8930	0.000	1	106.4556	0.406	12	106.4556	0.406	12	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:4:3:	4:2:2:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[5]-4:C[6,6]-3:	C[5,3x6]-4:N[6,6]-2:O-2:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]HH)(C[6,6]N[6,6]O)(C[5]O[5]HH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[4x6]O)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[4x6])(OC)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]HH)(C[6,6]N[6,6]O)(C[5]O[5]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[4x6]O){1|N<2>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[4x6])(OC){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	104.7767	1.168	3	104.7767	1.363	3	104.9273	1.000	4	104.9273	1.000	4	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:4:3:	4:2:2:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[5]-4:C[6,6]-3:	C[5,3x6]-4:N[6,6]-2:O-2:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(C[5]O[5]HH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[3x6]O)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[3x6])(OC)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]HH)(C[6,6]N[6,6]O)(C[5]O[5]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[3x6]O){1|N<2>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[3x6])(OC){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	105.3790	0.000	1	105.3790	0.000	1	104.9273	1.000	4	104.9273	1.000	4	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[6,6]	4:3:3:4:	4:3:4:	4:2:2:	C[5,6,6]-4:N[5,6,6]-3:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:N[6,6]-2:O-2:	C[5,3x6](C[5,6,6]C[5,6,6]C[5]H)(N[5,6,6]C[6,6]C[5])(C[6,6]N[6,6]O)(C[5]O[5]HH)	N[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]O)(C[5]O[5]CH)	C[6,6](C[5,3x6]C[5,6,6]N[5,6,6]C[5])(N[6,6]C[3x6])(OC)	C[5,3x6](C[5,6,6]C[5,6,6]C[5]H)(N[5,6,6]C[6,6]C[5])(C[6,6]N[6,6]O)(C[5]O[5]HH){1|C<3>,1|N<3>,2|C<4>,2|H<1>,2|O<1>}	N[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]O)(C[5]O[5]CH){1|C<3>,1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C[6,6](C[5,3x6]C[5,6,6]N[5,6,6]C[5])(N[6,6]C[3x6])(OC){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	106.1090	0.000	1	106.1090	0.000	1	106.1090	0.000	1	106.1090	0.000	1	108.3914	8.969	29	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	C[6,6]	3:4:3:3:	4:4:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[3]H)(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|O<2>,2|C<3>,2|C<4>,2|O<1>,5|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[3]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	105.7160	0.000	1	105.7160	0.000	1	106.7098	0.869	5	106.7098	0.869	5	106.8613	0.721	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	C[6,6]	3:4:3:3:	4:4:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,1|O<2>,2|O<1>,3|C<3>,5|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	107.6330	0.000	1	106.8330	1.028	3	106.7098	0.869	5	106.7098	0.869	5	106.8613	0.721	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	C[6,6]	3:4:3:3:	4:4:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|O<2>,2|C<4>,2|O<1>,3|C<3>,4|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	106.4330	1.047	2	106.8330	1.028	3	106.7098	0.869	5	106.7098	0.869	5	106.8613	0.721	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	C[6,6]	3:4:3:3:	4:4:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]HH)(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,6|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]HH)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	107.3340	0.000	1	107.3340	0.000	1	106.7098	0.869	5	106.7098	0.869	5	106.8613	0.721	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	C[6,6]	3:4:3:3:	4:4:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6]-3:C-3:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]C)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]C){1|C<4>,1|O<2>,2|O<1>,3|C<3>,5|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,5|C<3>}	C[6,6](C[5,4x6]N[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]H)(COO){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	106.7670	0.000	1	106.7670	0.000	1	106.7670	0.000	1	106.7670	0.000	1	106.8613	0.721	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	C[6,6]	4:3:3:3:	4:4:3:	4:3:1:	C[3,3x6]-4:N[5,6,6]-3:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6]-3:H-1:	C[5,4x6](C[3,3x6]C[3,6]C[6,6]O[3])(N[5,6,6]C[6,6]C[5])(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3,3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	C[6,6](C[5,4x6]C[3,3x6]N[5,6,6]N[5,6])(C[6,6]C[3x6]H)(H)	C[5,4x6](C[3,3x6]C[3,6]C[6,6]O[3])(N[5,6,6]C[6,6]C[5])(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,2|O<1>,3|C<3>,5|H<1>}	N[5,6,6](C[5,4x6]C[3,3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,2|O<2>,4|C<3>}	C[6,6](C[5,4x6]C[3,3x6]N[5,6,6]N[5,6])(C[6,6]C[3x6]H)(H){2|O<2>,3|C<3>,3|C<4>}	107.7130	0.000	1	107.7130	0.000	1	107.7130	0.000	1	107.7130	0.000	1	106.8613	0.721	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,5,6,6]	N[5,6,6]	C[6]	3:4:2:3:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5,5]-4:S[5,6]-2:C[6]-3:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,5,6,6]-4:N[5,6]-3:O-1:	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O)	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O)	C[6](C[5,5,6,6]N[5,6,6]C[5,5]S[5,6])(N[5,6]C[5,6]2)(O)	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5,5,6,6]N[5,6,6]C[5,5]S[5,6])(N[5,6]C[5,6]2)(O){1|S<2>,2|C<3>,3|H<1>,5|C<4>}	114.5090	0.000	1	114.5090	0.000	1	114.5090	0.000	1	114.5090	0.000	1	114.5090	0.000	1	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6]	3:4:3:4:	4:4:3:	4:3:1:	N[5,6]-3:C[5,5]-4:C[6]-3:C[5]-4:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:N[6,6]-3:O-1:	C[5,5,6](N[5,6]C[5]C[6])(C[5,5]C[5]2H)(C[6]N[6,6]O)(C[5]C[5]HH)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[6,6]HH)(C[5]C[5]O)	C[6](C[5,5,6]C[5,5]N[5,6]C[5])(N[6,6]C[6,6]C[6])(O)	C[5,5,6](N[5,6]C[5]C[6])(C[5,5]C[5]2H)(C[6]N[6,6]O)(C[5]C[5]HH){1|O<1>,2|C<4>,8|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[6,6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C[6](C[5,5,6]C[5,5]N[5,6]C[5])(N[6,6]C[6,6]C[6])(O){2|C<3>,5|C<4>,6|H<1>}	105.5870	0.000	1	105.5870	0.000	1	105.5870	0.000	1	105.5870	0.000	1	105.5870	0.000	1	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[6]	3:3:3:4:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5]-3:C[6]-3:C[6]-4:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6,6]-4:C[6,6a]-3:O-1:	C[5,6,6](N[5,6,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6]C[6,6a]O)(C[6]C[6]HH)	N[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)	C[6](C[5,6,6]N[5,6,6]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(O)	C[5,6,6](N[5,6,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6]C[6,6a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[6](C[5,6,6]N[5,6,6]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(O){2|C<4>,3|H<1>,5|C<3>}	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	113.3310	0.000	1	113.1502	0.570	5	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5]-4:C[6]-3:S[6]-2:	C[5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,6,6]-4:N[5,6]-3:O-1:	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6])	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6,6]O)	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6,6]C[5,6])(O)	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6]){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6,6]C[5,6])(O){1|C<3>,1|S<2>,3|H<1>,6|C<4>}	111.8390	0.000	1	111.8390	0.000	1	113.1050	0.746	4	113.1050	0.746	4	113.1502	0.570	5	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5]-4:C[6]-3:S[6]-2:	C[5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,6,6]-4:N[5,6]-3:O-1:	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6])	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6]O)	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6]2)(O)	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6]){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6]2)(O){1|C<3>,1|S<2>,3|H<1>,6|C<4>}	113.7860	0.000	1	113.5270	0.050	3	113.1050	0.746	4	113.1050	0.746	4	113.1502	0.570	5	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5]-4:C[6]-3:S[6]-2:	C[5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,6,6]-4:N[5,6]-3:O-1:	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6])	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6]O)	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6]2)(O)	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6]){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6]2)(O){1|S<2>,2|C<3>,3|H<1>,5|C<4>}	113.3975	0.013	2	113.5270	0.050	3	113.1050	0.746	4	113.1050	0.746	4	113.1502	0.570	5	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6]	3:4:3:1:	4:3:3:	4:4:3:	N[5,6]-3:C[5,6]-4:C[6,6]-3:H-1:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:	C[5,6,6]-4:C[6]-4:C[6]-3:	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]N[6]H)(C[6,6]C[6]2)(H)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6,6a]HH)(C[6]C[6]H)	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]N[6]H)(C[6,6]C[6]2)(H){1|C<4>,1|O<1>,1|O<2>,3|C<3>,4|H<1>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|C<4>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6,6a]HH)(C[6]C[6]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.4860	0.000	1	114.4860	0.000	1	114.4860	0.000	1	114.4860	0.000	1	107.8071	19.390	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6]	3:4:3:4:	4:3:2:	4:3:3:	C[6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:B[6]-3:N[5]-2:	C[5,6,6]-4:C[6,6a]-3:C[6]-3:	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5])	C[6,6](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3){2|C<4>,5|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]){1|H<1>,2|N<3>,5|C<3>}	C[6,6](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]C){1|N<2>,2|B<3>,3|C<3>,3|H<1>}	103.6620	0.000	1	103.6620	0.000	1	103.6620	0.000	1	103.6620	0.000	1	107.8071	19.390	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6]	3:4:3:4:	4:3:3:	4:3:3:	C[6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:B[6]-3:N[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6]-3:	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]H)	C[6,6](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3){1|H<1>,2|C<4>,5|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]C[5])(N[5]B[5]H){1|H<1>,2|N<3>,5|C<3>}	C[6,6](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]C){1|N<3>,2|B<3>,3|C<3>,3|H<1>}	102.6800	0.000	1	102.6800	0.000	1	103.4690	1.245	2	103.4690	1.245	2	107.8071	19.390	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6]	3:4:3:4:	4:3:3:	4:3:3:	C[6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:B[6]-3:N[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6]-3:	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3)	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]O)(N[5]B[5]H)	C[6,6](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)	C[5,6,6](C[6,6]C[6,6a]C[6])(C[5,6]B[5]C[6]H)(N[5,6]B[6]N[5])(CH3){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C)(B[6]C[6,6a]O)(N[5]B[5]H){1|H<1>,5|C<3>}	C[6,6](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]C){1|N<3>,2|B<3>,3|C<3>,3|H<1>}	104.2580	0.000	1	104.2580	0.000	1	103.4690	1.245	2	103.4690	1.245	2	107.8071	19.390	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6]	3:4:3:4:	4:4:3:	4:3:4:	C[6,6]-3:C[5,6]-4:N[5,6]-3:C[6]-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6]-3:C[6]-4:	C[5,6,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6](C[5,6,6]C[5,6]C[6,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6]C[6]2)(C[6]C[6]HH)	C[5,6,6](C[6,6]C[6,6]C[6])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH){1|O<1>,2|C<3>,2|C<4>,9|H<1>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,7|H<1>}	C[6,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6]C[6]2)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,3|C<4>,7|H<1>}	108.4550	0.000	1	108.4550	0.000	1	108.4550	0.000	1	108.4550	0.000	1	107.8071	19.390	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6]	4:3:3:1:	4:3:3:	4:3:3:	C[5,5,6]-4:N[5,6]-3:C[6,6]-3:H-1:	C[5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,6,6]-4:C[6]-3:C[6]-3:	C[5,6,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5,6a]C[6])(C[6,6]C[6]2)(H)	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]H)2	C[5,6,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5,6a]C[6])(C[6,6]C[6]2)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){2|C<4>,2|H<1>,4|C<3>}	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6]C[6]H)2{2|C<4>,3|C<3>,3|H<1>}	110.8270	0.000	1	110.8270	0.000	1	110.8270	0.000	1	110.8270	0.000	1	107.8071	19.390	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6]	4:3:3:1:	4:3:3:	4:3:4:	C[5,6]-4:N[5,6]-3:C[6,6]-3:H-1:	C[5,6,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,6,6]-4:C[6]-3:C[6]-4:	C[5,6,6](C[5,6]C[5,6a]C[6,6a]H)(N[5,6]C[5,6a]C[6,6a])(C[6,6]C[6]2)(H)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6,6a]C[6a])(C[6]C[6,6a]HH)	C[5,6,6](C[5,6]C[5,6a]C[6,6a]H)(N[5,6]C[5,6a]C[6,6a])(C[6,6]C[6]2)(H){2|H<1>,7|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,3|H<1>,6|C<3>}	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6,6a]C[6a])(C[6]C[6,6a]HH){1|H<1>,8|C<3>}	110.2820	0.000	1	110.2820	0.000	1	110.2820	0.000	1	110.2820	0.000	1	107.8071	19.390	7	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6]	4:3:3:2:	4:4:3:	4:3:1:	C[5,6]-4:N[5,6]-3:C[6]-3:S[6]-2:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6,6]-4:N[5,6,6]-3:O-1:	C[5,6,6](C[5,6]C[5,6,6]HH)(N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(S[6]C[6,6])	N[5,6](C[5,6,6]C[5,6]C[6]S[6])(C[5,6]C[5,6,6]C[6]H)(C[6]C[5,6,6]O)	C[6](C[5,6,6]C[5,6]N[5,6]S[6])(N[5,6,6]C[5,6,6]2)(O)	C[5,6,6](C[5,6]C[5,6,6]HH)(N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(S[6]C[6,6]){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[5,6]C[6]S[6])(C[5,6]C[5,6,6]C[6]H)(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,3|C<4>,4|H<1>}	C[6](C[5,6,6]C[5,6]N[5,6]S[6])(N[5,6,6]C[5,6,6]2)(O){1|C<3>,1|S<2>,3|H<1>,6|C<4>}	114.0550	0.000	1	114.0550	0.000	1	114.0550	0.000	1	114.1065	0.005	2	114.1065	0.005	2	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6]	4:3:3:2:	4:4:3:	4:3:1:	C[5,6]-4:N[5,6]-3:C[6]-3:S[6]-2:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6,6]-4:N[5,6]-3:O-1:	C[5,6,6](C[5,6]C[5,6,6]HH)(N[5,6]C[5,6]C[6])(C[6]N[5,6]O)(S[6]C[6,6])	N[5,6](C[5,6,6]C[5,6]C[6]S[6])(C[5,6]C[5,6,6]C[6]H)(C[6]C[5,6]O)	C[6](C[5,6,6]C[5,6]N[5,6]S[6])(N[5,6]C[5,6]2)(O)	C[5,6,6](C[5,6]C[5,6,6]HH)(N[5,6]C[5,6]C[6])(C[6]N[5,6]O)(S[6]C[6,6]){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[5,6]C[6]S[6])(C[5,6]C[5,6,6]C[6]H)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,3|C<4>,4|H<1>}	C[6](C[5,6,6]C[5,6]N[5,6]S[6])(N[5,6]C[5,6]2)(O){1|C<3>,1|S<2>,3|H<1>,6|C<4>}	114.1580	0.000	1	114.1580	0.000	1	114.1580	0.000	1	114.1065	0.005	2	114.1065	0.005	2	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5,5]-4:C[6]-3:H-1:	C[5,5,6]-4:C[5,6]-4:C[6,6,6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6,6]C[6,6,6a]C[5,5,6])(C[5,5]C[5,5]C[5]H)(C[6]C[6]H)(H)	N[5,6,6](C[5,5,6]C[5,5,6]C[5,5]C[5])(C[5,6]C[5,5]C[6]H)(C[6,6,6a]C[6,6a]2)	C[6](C[5,6]N[5,6,6]C[5,5]H)(C[6]C[6,6a]H)(H)	C[5,6](N[5,6,6]C[6,6,6a]C[5,5,6])(C[5,5]C[5,5]C[5]H)(C[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5,6,6](C[5,5,6]C[5,5,6]C[5,5]C[5])(C[5,6]C[5,5]C[6]H)(C[6,6,6a]C[6,6a]2){1|O<1>,2|N<3>,3|H<1>,7|C<3>}	C[6](C[5,6]N[5,6,6]C[5,5]H)(C[6]C[6,6a]H)(H){1|H<1>,2|C<4>,3|C<3>}	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:2:1:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-3:S[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(S[5]C[5])(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]S[5]H)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(S[5]C[5])(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[5,6]N[5,6]S[5]H)(N[6]C[6]C)(O){1|C<3>,1|H<1>,3|C<4>}	116.1895	1.689	2	116.1895	2.854	2	116.1895	2.854	2	116.1895	2.854	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:1:	3:4:3:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:N[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]N[5])(C[6]C[6]H)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)	C[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]H)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]N[5])(C[6]C[6]H)(H){2|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C){2|H<1>,5|C<3>}	C[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]H)(H){1|N<3>,4|C<3>}	112.6170	0.000	1	112.6170	0.000	1	112.6170	0.000	1	112.6170	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:2:	4:3:2:	4:3:1:	N[5,6]-3:C[6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:C[5]-3:N[6]-2:	C[5,6]-4:C[5,6]-3:H-1:	C[5,6](N[5,6]C[5]N[6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]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])	C[6](C[5,6]N[5,6]C[6a]O[5])(C[5,6]C[5,6]C[5])(H)	C[5,6](N[5,6]C[5]N[6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	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[6](C[5,6]N[5,6]C[6a]O[5])(C[5,6]C[5,6]C[5])(H){1|N<2>,2|C<4>,3|H<1>,4|C<3>}	107.0280	0.000	1	107.0280	0.000	1	107.0280	0.000	1	107.0280	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:2:	4:3:4:	4:4:1:	C[5,6a]-3:N[5,6]-3:C[6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6]-4:O-1:	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5]C[6])(C[6]C[6]O)(OC)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(O)	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5]C[6])(C[6]C[6]O)(OC){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(O){1|C<4>,2|H<1>,3|C<3>}	106.7950	0.000	1	106.7950	0.000	1	106.7950	0.000	1	106.7950	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:2:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-3:C[6]-3:S-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]N[6]O)(SC)	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]CH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]N[6]O)(SC){1|O<1>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]CH)(C[6]C[6]O){1|N<3>,2|O<1>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	112.1120	0.000	1	112.1120	0.000	1	112.1120	0.000	1	112.1120	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:3:3:	4:3:1:	C[6a]-3:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]H)(H)	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]H)(H){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	111.1230	0.000	1	111.1230	0.000	1	111.1230	0.000	1	108.5550	5.960	3	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:3:3:	4:3:1:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[6a]C[5])(N[6]C[6]2)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[6](C[5,6]N[5,6]C[6a]C[5])(N[6]C[6]2)(O){1|H<1>,2|C<4>,7|C<3>}	106.2640	0.000	1	106.2640	0.000	1	106.2640	0.000	1	108.5550	5.960	3	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:3:3:	4:3:1:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	C[6](C[5,6]N[5,6]C[6a]C[5])(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[5,6]N[5,6]C[6a]C[5])(N[6]C[6]C)(O){1|H<1>,6|C<3>}	108.2780	0.000	1	108.2780	0.000	1	108.2780	0.000	1	108.5550	5.960	3	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:C[6,6a]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH)	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6,6a]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH){1|H<1>,2|O<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6,6a]C[6a])(O){1|C<4>,2|H<1>,6|C<3>}	111.0920	0.000	1	111.0920	0.000	1	111.0920	0.000	1	111.0920	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:4:1:	4:2:3:	N[3,5]-3:N[5,6]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:N[6]-2:C-3:	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C)	N[5,6](C[5,6]N[3,5]C[6a]C[6])(C[5,6]C[3,5]C[6]C)(H)	C[6](C[5,6]N[3,5]N[5,6]C[6a])(N[6]C[6])(COO)	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C){1|C<4>,3|H<1>,5|C<3>}	N[5,6](C[5,6]N[3,5]C[6a]C[6])(C[5,6]C[3,5]C[6]C)(H){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C[6](C[5,6]N[3,5]N[5,6]C[6a])(N[6]C[6])(COO){2|H<1>,3|C<3>,3|C<4>}	104.6580	0.000	1	104.6580	0.000	1	104.6580	0.000	1	104.6580	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:3:4:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(N[5]C[5]C)(CHHO)	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]N[5]C)(N[6]C[6]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(N[5]C[5]C)(CHHO){1|C<4>,2|O<1>,3|H<1>}	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]O){1|H<1>,1|N<3>,2|C<4>,2|O<1>}	C[6](C[5,6]N[5,6]N[5]C)(N[6]C[6]H)(O){1|H<1>,2|C<3>,3|C<4>}	110.0190	0.000	1	110.0190	0.000	1	110.0190	0.000	1	110.0190	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	N[6,6]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]O[5]CH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6,6]O)(C[5]O[5]HH)	C[6](N[6,6]C[5,6,6]C[6,6a])(C[5,6]N[5,6]C[5]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]O[5]CH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6,6]O)(C[5]O[5]HH){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[6](N[6,6]C[5,6,6]C[6,6a])(C[5,6]N[5,6]C[5]H)(O){1|H<1>,2|O<2>,3|C<3>,3|C<4>}	115.1980	0.000	1	115.1980	0.000	1	115.1980	0.000	1	115.1980	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){3|C<3>,3|C<4>,4|H<1>}	113.1260	0.192	2	112.9567	2.579	4	112.9270	3.570	10	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){1|C<3>,4|C<4>,5|H<1>}	112.7875	2.754	2	112.9567	2.579	4	112.9270	3.570	10	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){1|C<3>,4|C<4>,5|H<1>}	111.8330	1.017	2	112.9072	4.877	6	112.9270	3.570	10	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){1|C<3>,4|C<4>,5|H<1>}	115.8620	0.000	1	112.9072	4.877	6	112.9270	3.570	10	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){2|C<3>,4|C<4>,4|H<1>}	112.6383	2.459	3	112.9072	4.877	6	112.9270	3.570	10	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]O)(C[5]C[5]HH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]C[6])(O){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	112.2240	0.000	1	112.1093	0.823	3	110.8338	3.477	5	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]C[6])(O){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	112.9540	0.000	1	112.1093	0.823	3	110.8338	3.477	5	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]C[6,6]C[6])(O){3|C<3>,3|C<4>,4|H<1>}	111.1500	0.000	1	112.1093	0.823	3	110.8338	3.477	5	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]N[6,6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]N[6,6]C[6])(O){2|C<3>,3|C<4>,3|H<1>}	108.7500	0.000	1	108.9205	0.058	2	110.8338	3.477	5	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]N[6,6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6,6]N[6,6]C[6])(O){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	109.0910	0.000	1	108.9205	0.058	2	110.8338	3.477	5	112.2293	4.331	15	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	N[6,6]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6,6]O)	C[6](N[6,6]C[5,6,6]C[6,6a])(C[5,6]N[5,6]C[5]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]O[5]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6](N[6,6]C[5,6,6]C[6,6a])(C[5,6]N[5,6]C[5]H)(O){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	115.0840	0.000	1	115.0840	0.000	1	115.0840	0.000	1	111.6369	3.316	7	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5a,6]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[5a,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O)	C[6](C[5a,6]C[5a,6]O[5a])(C[5,6]N[5,6]C[5]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[5a,6]O)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	C[6](C[5a,6]C[5a,6]O[5a])(C[5,6]N[5,6]C[5]H)(O){2|C<4>,2|H<1>,3|C<3>}	111.9920	0.608	2	111.9920	0.370	2	111.7377	0.379	3	111.6369	3.316	7	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5a,6]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[5a,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O)	C[6](C[5a,6]C[5a,6]S[5a])(C[5,6]N[5,6]C[5]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[5a,6]O)(C[5]C[5]HH)(H){1|C<3>,1|O<1>,1|S<2>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	C[6](C[5a,6]C[5a,6]S[5a])(C[5,6]N[5,6]C[5]H)(O){2|C<4>,2|H<1>,3|C<3>}	111.2290	0.000	1	111.2290	0.000	1	111.7377	0.379	3	111.6369	3.316	7	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(C[5]C[5]O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(H){1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(O){2|C<4>,3|C<3>,3|H<1>}	110.9875	0.610	2	110.9875	0.372	2	110.9875	0.372	2	111.6369	3.316	7	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[6]-4:C[5,6]-4:C[5]-3:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(H)	N[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]C[5]O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(H){1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]C[5]O){1|O<1>,4|C<3>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(O){2|C<4>,3|C<3>,3|H<1>}	109.1860	0.000	1	109.1860	0.000	1	109.1860	0.000	1	111.6369	3.316	7	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]C[6])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]N[5]O[6])(C[6a]C[6a]2)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]C[6])(C[5]C[5]HH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O){2|C<3>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]N[5]O[6])(C[6a]C[6a]2){3|C<4>,4|C<3>,4|H<1>}	110.6490	0.000	1	110.6490	0.000	1	110.7765	0.033	2	110.9207	0.408	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]C[6])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]N[5]O[6])(C[6a]C[6a]2)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]C[6])(C[5]C[5]HH)(H){1|N<3>,1|O<1>,2|H<1>,2|O<2>,3|C<3>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]H)(C[6]O[6]O){1|O<2>,3|H<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]N[5]O[6])(C[6a]C[6a]2){3|C<4>,4|C<3>,4|H<1>}	110.9040	0.000	1	110.9040	0.000	1	110.7765	0.033	2	110.9207	0.408	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]C[6])(C[5]C[5]HO)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O)	C[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]N)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]C[6])(C[5]C[5]HO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O){1|O<2>,2|C<3>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]N){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	111.0650	1.052	2	111.0650	1.107	2	111.0650	1.107	2	110.9207	0.408	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:O-2:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(OH)	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]O)(C[5]C[5]CH)	C[6](C[5,6]N[5,6]C[5]O)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(OH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]O)(N[5,6]C[5,6]C[5])(O){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	112.2695	1.259	2	112.2695	1.586	2	112.2695	1.586	2	113.4443	1.313	6	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SC)	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SC){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]C[5])(O){1|C<3>,1|S<2>,4|C<4>,4|H<1>}	113.6845	0.288	2	113.6845	0.083	2	114.0318	0.279	4	113.4443	1.313	6	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SS)	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]CH)	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SS){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]C[5])(O){1|S<2>,3|C<3>,3|C<4>,3|H<1>}	114.3790	0.520	2	114.3790	0.271	2	114.0318	0.279	4	113.4443	1.313	6	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[5,6,6]C[5,6,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[5,6,6]C[5,6,6]2)(O){1|S<2>,2|C<3>,3|H<1>,4|C<4>}	113.8955	0.305	2	113.8800	0.047	3	114.3328	0.851	4	114.3328	0.851	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[5,6,6]C[5,6,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[5,6,6]C[5,6,6]2)(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	113.8490	0.000	1	113.8800	0.047	3	114.3328	0.851	4	114.3328	0.851	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SS)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[5,6,6]C[5,6,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SS){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[5,6,6]C[5,6,6]2)(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	115.6910	0.000	1	115.6910	0.000	1	114.3328	0.851	4	114.3328	0.851	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:3:4:4:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:N[6,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(CH3)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]O)	C[6](C[5,6]N[5,6]C[5]C)(N[6,6]C[6,6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6,6]O)(C[5]C[5]HH)(CH3){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(N[6,6]C[6,6]C[6])(O){2|C<3>,3|C<4>,5|H<1>}	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]N[6]O)(H){1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O){1|N<3>,1|O<1>,2|C<3>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O){3|C<3>,4|H<1>}	114.2490	1.148	2	114.2490	1.319	2	114.2490	1.319	2	113.5340	1.124	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:N[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[6,6a]N[5])(C[5]C[5]CH)(C[6]C[6]H)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(H)	C[5,6](N[5,6]C[6,6a]N[5])(C[5]C[5]CH)(C[6]C[6]H)(H){3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C){4|C<3>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	112.8190	0.089	2	112.8190	0.008	2	112.8190	0.008	2	113.5340	1.124	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	3:4:3:	4:3:3:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-3:C-3:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]C[6]C)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(CHO)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(C[6]C[6]C)(H){1|O<1>,2|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O){4|C<3>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(CHO){1|C<4>,2|H<1>,3|C<3>}	110.3145	0.045	2	110.3145	0.002	2	110.3145	0.002	2	110.3145	0.002	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]CC)(C[6]C[6]H)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[5]H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(H)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]CC)(C[6]C[6]H)(H){1|N<3>,2|C<3>,4|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[5]H){4|H<1>,7|C<3>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(H){2|C<4>,4|C<3>}	112.9500	0.000	1	112.9500	0.000	1	112.9500	0.000	1	112.9500	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-3:N[5]-2:	C[5,6]-4:C[6]-3:C-3:	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]C)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]S)(N[5]C[5])	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]N[6])(CC[6a]O)	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|S<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]S)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]N[6])(CC[6a]O){1|N<2>,2|H<1>,5|C<3>}	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[5]N[6])(C[5]O[5]HH)(C[6]C[6]H)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]N)(N[6]C[6]H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]H)(H)	C[5,6](N[5,6]C[5]N[6])(C[5]O[5]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,2|H<1>}	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[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]O[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]O[5]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O){1|H<1>,2|C<4>,2|O<2>,4|C<3>}	114.8600	0.000	1	114.8600	0.000	1	114.8975	0.003	2	114.8975	0.003	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]CH)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]N[6]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]CH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O){1|C<4>,1|O<2>,1|S<2>,2|H<1>,4|C<3>}	114.9350	0.000	1	114.9350	0.000	1	114.8975	0.003	2	114.8975	0.003	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]O[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]O[6]O)(H){1|C<4>,1|O<1>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(O){1|C<3>,2|H<1>,4|C<4>}	112.9020	0.000	1	112.9020	0.000	1	112.9020	0.000	1	112.9020	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:2:2:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-2:O-2:	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6])(OC)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]N[6]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[6]O){1|N<2>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6])(OC){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	109.6630	0.000	1	109.6630	0.000	1	109.6630	0.000	1	109.6630	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(C[6]N[6]O)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<4>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,3|C<4>,3|H<1>}	114.7590	0.000	1	114.7590	0.000	1	114.7590	0.000	1	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[3,5,6]HH)(C[6]N[5,6]O)(H)	N[5,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[3,5,6]HH)(C[6]N[5,6]O)(H){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	N[5,6](C[5,6]C[3,5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|N<3>,1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O){1|C<3>,4|H<1>,5|C<4>}	114.3865	0.668	2	114.3865	0.447	2	111.9323	3.569	10	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O){3|C<3>,3|C<4>,4|H<1>}	112.1335	0.300	4	111.3187	2.374	8	111.9323	3.569	10	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O){3|C<3>,3|C<4>,4|H<1>}	112.1330	0.344	2	111.3187	2.374	8	111.9323	3.569	10	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(H){1|O<1>,2|H<1>,4|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|N<3>,1|O<1>,3|C<4>,6|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]2)(O){1|C<3>,4|H<1>,5|C<4>}	108.8750	0.549	2	111.3187	2.374	8	111.9323	3.569	10	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[6]O)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O){2|C<3>,2|C<4>,3|H<1>}	112.3490	0.000	1	110.3567	3.913	3	110.3567	3.913	3	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[6]O)(H){1|O<1>,2|H<1>,4|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O){1|N<3>,1|O<1>,3|C<4>,6|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,3|C<4>,3|H<1>}	109.3605	1.368	2	110.3567	3.913	3	110.3567	3.913	3	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5,5]HH)(C[6]N[5,6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5,5]HH)(C[6]N[5,6]O)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|O<1>,2|N<3>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){1|C<3>,4|C<4>,5|H<1>}	116.1223	1.563	4	116.1223	2.442	4	116.1223	2.442	4	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,3|C<4>,3|H<1>}	114.0840	1.821	3	114.0840	3.318	3	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H){1|C<4>,1|O<1>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O){1|C<3>,3|C<4>,3|H<1>}	112.0660	0.000	1	112.5720	6.882	8	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H){1|C<4>,1|O<1>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	117.3420	0.000	1	112.5720	6.882	8	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H){1|C<4>,1|O<1>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O){1|C<3>,3|C<4>,3|H<1>}	112.2016	2.160	5	112.5720	6.882	8	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H){1|C<4>,1|O<1>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O){1|N<3>,1|O<1>,6|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O){1|C<3>,2|C<4>,4|H<1>}	110.1600	0.000	1	112.5720	6.882	8	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]O)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(H){1|C<3>,1|O<1>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O){1|C<3>,1|N<3>,1|O<1>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]O)(O){2|C<3>,2|C<4>,2|H<1>}	114.0740	0.000	1	114.0740	0.000	1	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]N[6]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6]O){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	115.8010	0.000	1	115.8010	0.000	1	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]S[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]N[6]O)(H){1|O<1>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]S[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	114.2108	1.132	4	114.2108	1.281	4	113.5027	4.638	17	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]H)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]2H)(C[5]O[5]O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]H)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]2H)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	109.9195	0.023	2	109.9195	0.001	2	109.9195	0.001	2	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5,5]HH)(C[6]N[5,6]O)(H)	N[5,6](C[5]C[5,5]C[6a]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5,5]HH)(C[6]N[5,6]O)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,6](C[5]C[5,5]C[6a]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){1|C<3>,4|C<4>,5|H<1>}	111.6510	0.000	1	111.6510	0.000	1	111.6510	0.000	1	112.9126	5.966	38	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:2:	3:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:N[6]-2:O-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]N[6]O)(SC)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]S)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6])(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]N[6]O)(SC){1|O<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]S)(C[6]C[6]O){1|N<2>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6])(O){2|H<1>,4|C<3>}	112.6050	0.000	1	112.6050	0.000	1	112.6050	0.000	1	112.6050	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:2:	4:4:3:	3:4:1:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	N[5,6]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SS)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	C[6](N[5,6]C[5,6,6]C[5,6])(C[5,6]N[5,6]C[5]S)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SS){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](N[5,6]C[5,6,6]C[5,6])(C[5,6]N[5,6]C[5]S)(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	114.9480	0.000	1	114.9480	0.000	1	114.9480	0.000	1	114.9480	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HO)(C[6]N[6]O)(OC)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]O)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]O)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HO)(C[6]N[6]O)(OC){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]O)(C[6]C[6]O){1|N<3>,1|O<1>,1|S<4>,2|H<1>,2|O<2>,3|C<3>}	C[6](C[5,6]N[5,6]C[5]O)(N[6]C[6]C)(O){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	116.2860	0.000	1	116.2860	0.000	1	116.2860	0.000	1	113.3905	2.325	8	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(C[6]N[6]O)(SC)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]S)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(C[6]N[6]O)(SC){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]S)(C[6]C[6]O){1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6]C)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	112.0200	0.000	1	112.0200	0.000	1	112.0200	0.000	1	113.3905	2.325	8	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC){1|O<1>,2|H<1>,4|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O){1|N<3>,1|O<1>,1|S<2>,3|C<4>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]2)(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	112.6743	0.997	4	112.6743	0.995	4	112.6743	0.995	4	113.3905	2.325	8	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HO)(C[6]N[6]O)(SC)	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HO)(C[6]N[6]O)(SC){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]O){1|N<3>,1|O<2>,2|O<1>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[6]C[6]C)(O){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	114.0605	0.281	2	114.0605	0.079	2	114.0605	0.079	2	113.3905	2.325	8	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:4:	4:3:3:	4:2:2:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:N[6]-2:O-2:	C[5,6](N[5,6]C[5]C[6])(C[5]C[6]O[5]H)(C[6]N[6]O)(CCHH)	N[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]O)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6])(OC)	C[5,6](N[5,6]C[5]C[6])(C[5]C[6]O[5]H)(C[6]N[6]O)(CCHH){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]O)(C[6]C[6]O){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6])(OC){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	107.8030	0.359	2	107.8030	0.129	2	107.8030	0.129	2	107.8030	0.129	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:4:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH)	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]C)(O){1|C<3>,1|S<2>,2|H<1>,3|C<4>}	112.2060	0.000	1	113.0760	1.514	2	113.0760	1.514	2	113.0760	1.514	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:4:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH)	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]C)(O){1|C<3>,3|C<4>,3|H<1>}	113.9460	0.000	1	113.0760	1.514	2	113.0760	1.514	2	113.0760	1.514	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	3:4:3:4:	4:4:3:	4:4:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]O)	C[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]CC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|O<1>,3|H<1>,4|C<4>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|O<1>,6|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]CC)(O){1|C<3>,2|C<4>,4|H<1>}	110.1840	0.000	1	110.1840	0.000	1	110.1840	0.000	1	110.1840	0.000	1	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	4:3:3:1:	3:4:4:	4:3:1:	C[5,5]-4:N[5,6]-3:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(C[6]C[6]H)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]H)(H)	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(C[6]C[6]H)(H){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH){3|H<1>,6|C<3>}	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]H)(H){2|C<4>,4|C<3>}	112.7015	0.349	2	112.7015	0.122	2	112.7015	0.122	2	112.7015	0.122	2	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5,6]-4:N[5,6]-3:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6,6]-3:O-1:	C[5,6](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5]C[6])(C[6]N[6,6]O)(H)	N[5,6](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5,6]HH)(C[6]C[6,6]O)	C[6](C[5,6]C[5,5,6]N[5,6]H)(N[6,6]C[6,6]C[6])(O)	C[5,6](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5]C[6])(C[6]N[6,6]O)(H){1|C<3>,1|O<1>,4|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5,6]HH)(C[6]C[6,6]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,5,6]N[5,6]H)(N[6,6]C[6,6]C[6])(O){3|C<3>,3|H<1>,4|C<4>}	110.2590	0.000	1	110.2590	0.000	1	110.2590	0.000	1	110.3127	1.230	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6]-3:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6]-3:Br-1:	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(C[6]C[6]Br)(H)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]H)(Br)	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(C[6]C[6]Br)(H){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H){1|Br<1>,2|H<1>,4|C<3>}	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]H)(Br){1|H<1>,2|C<4>,3|C<3>}	109.9030	1.609	2	109.9030	2.590	2	109.9030	2.590	2	110.3127	1.230	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6]-3:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(C[6]C[6]H)(H)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]H)(H)	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(C[6]C[6]H)(H){1|N<3>,1|O<1>,4|C<3>,5|H<1>}	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H){1|C<2>,3|C<3>,3|H<1>}	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]H)(H){1|C<2>,2|C<4>,3|C<3>}	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	110.3127	1.230	4	112.2827	6.076	122	111.2629	10.187	175
474	542	762	6:SP3_SP2_SP3	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:4:4:	4:3:1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[4x6]HH)(C[5]C[5]HH)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[4x6]H)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]HH)(C[6,6]N[6,6]O)(C[5]C[5]HH){2|C<4>,8|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[4x6]HH)(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,6|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[4x6]H)(O){4|H<1>,5|C<4>}	109.6000	0.000	1	109.6000	0.000	1	108.2250	3.781	2	108.2250	3.781	2	110.1986	4.448	5	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,3x6]	N[5,6,6]	C[6,6]	3:4:3:4:	4:4:4:	4:3:1:	N[5,6,6]-3:C[6,6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:C[6,6]-4:C[5]-4:	C[5,3x6]-4:N[6,6]-3:O-1:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]CH)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5]HH)	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[5,3x6]C)(O)	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[5,6,6]HH)(C[6,6]N[6,6]O)(C[5]C[5]CH){3|C<4>,7|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[5,3x6]HH)(C[5]C[5]HH){1|N<3>,1|O<1>,3|C<4>,5|H<1>}	C[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(N[6,6]C[5,3x6]C)(O){3|H<1>,6|C<4>}	106.8500	0.000	1	106.8500	0.000	1	108.2250	3.781	2	108.2250	3.781	2	110.1986	4.448	5	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,3x6]	N[5,6,6]	C[6,6]	4:3:3:1:	4:4:2:	4:4:1:	C[5,6,6]-4:N[5,6,6]-3:C[6,6]-3:H-1:	C[5,3x6]-4:C[6,6]-4:O[5]-2:	C[5,3x6]-4:C[6,6]-4:O-1:	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(N[5,6,6]C[6,6]O[5])(C[6,6]C[6,6]O)(H)	N[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(O[5]C[5])	C[6,6](C[5,3x6]C[5,6,6]N[5,6,6]H)(C[6,6]C[3x6]HH)(O)	C[5,3x6](C[5,6,6]C[6,6]C[5]H)(N[5,6,6]C[6,6]O[5])(C[6,6]C[6,6]O)(H){2|C<4>,7|H<1>}	N[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(O[5]C[5]){1|O<1>,3|C<4>,3|H<1>}	C[6,6](C[5,3x6]C[5,6,6]N[5,6,6]H)(C[6,6]C[3x6]HH)(O){1|O<2>,2|H<1>,3|C<4>}	111.5143	0.716	3	111.5143	0.513	3	111.5143	0.513	3	111.5143	0.513	3	110.1986	4.448	5	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,3x6]	N[5,6]	C[6,6]	4:3:4:3:	4:4:3:	4:4:3:	C[5,3x6]-4:C[6,6]-3:C[6,6]-4:N[5,6]-3:	C[5,3x6]-4:C[6]-4:C[5]-3:	C[5,3x6]-4:C[6]-4:C[6,6]-3:	C[5,3x6](C[5,3x6]C[6,6]O[6,6]C[5])(C[6,6]C[6,6]C[6])(C[6,6]C[3x6]HH)(N[5,6]C[5]C[6])	N[5,6](C[5,3x6]C[5,3x6]C[6,6]2)(C[6]C[6]HH)(C[5]C[5]O)	C[6,6](C[5,3x6]C[5,3x6]C[6,6]N[5,6])(C[6]C[5,6]HH)(C[6,6]C[6]2)	C[5,3x6](C[5,3x6]C[6,6]O[6,6]C[5])(C[6,6]C[6,6]C[6])(C[6,6]C[3x6]HH)(N[5,6]C[5]C[6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,8|H<1>}	N[5,6](C[5,3x6]C[5,3x6]C[6,6]2)(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	C[6,6](C[5,3x6]C[5,3x6]C[6,6]N[5,6])(C[6]C[5,6]HH)(C[6,6]C[6]2){2|C<3>,3|C<4>,4|O<2>,6|H<1>}	108.0700	0.747	6	108.0700	0.558	6	108.0700	0.558	6	108.0700	0.558	6	108.0700	0.558	6	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,5,6,6]	N[5,6,6]	C[6]	3:4:2:3:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5,5]-4:S[5,6]-2:C[6]-3:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,5,6,6]-4:N[5,6]-3:O-1:	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O)	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O)	C[6](C[5,5,6,6]N[5,6,6]C[5,5]S[5,6])(N[5,6]C[5,6]2)(O)	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5,5,6,6]N[5,6,6]C[5,5]S[5,6])(N[5,6]C[5,6]2)(O){1|C<3>,1|S<2>,3|H<1>,6|C<4>}	114.5230	0.000	1	114.5230	0.000	1	114.5230	0.000	1	114.5230	0.000	1	114.5230	0.000	1	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[6]	4:3:2:3:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6]-3:O[5]-2:C[6]-3:	C[5,5,6]-4:C[5]-4:C[6]-3:	C[5,5,6]-4:N[6]-3:O-1:	C[5,5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5]C[6])(O[5]C[5,5,6])(C[6]N[6]O)	N[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]O)	C[6](C[5,5,6]C[5,5]N[5,6]O[5])(N[6]C[6]H)(O)	C[5,5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5]C[6])(O[5]C[5,5,6])(C[6]N[6]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]O){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[6](C[5,5,6]C[5,5]N[5,6]O[5])(N[6]C[6]H)(O){1|H<1>,2|C<3>,4|C<4>}	111.2310	0.000	1	111.2310	0.000	1	111.2310	0.000	1	111.2310	0.000	1	111.2310	0.000	1	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5,6]-4:C[6]-3:H-1:	C[5,6,6]-4:C[6,6]-4:N[5]-3:	C[5,6,6]-4:C[6,6a]-3:H-1:	C[5,6,6](N[5,6,6]C[6,6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]H)(H)	N[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6,6a]O[6]H)(N[5]C[5]S)	C[6](C[5,6,6]N[5,6,6]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(H)	C[5,6,6](N[5,6,6]C[6,6]N[5])(C[5,6]C[5]C[6]C)(C[6]C[6,6a]H)(H){1|O<2>,1|S<4>,3|C<3>,4|H<1>}	N[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6,6a]O[6]H)(N[5]C[5]S){1|C<4>,3|C<3>,3|H<1>}	C[6](C[5,6,6]N[5,6,6]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	111.4430	0.000	1	111.4430	0.000	1	111.4430	0.000	1	111.4430	0.000	1	112.1875	1.109	2	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6,6]-3:C[5]-4:C[6]-3:S[6]-2:	C[5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,6,6]-4:N[5,6]-3:O-1:	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6])	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6]O)	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6]2)(O)	C[5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(S[6]C[6,6]){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	N[5,6,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6,6]C[5]C[6]S[6])(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[5,6,6]N[5,6,6]C[5]S[6])(N[5,6]C[5,6]2)(O){1|C<3>,1|S<2>,3|H<1>,6|C<4>}	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	112.1875	1.109	2	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6]	3:3:3:3:	4:4:3:	4:3:3:	C[6,6]-3:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6]-3:	C[5,6,6](C[6,6]C[6,6a]C[6])(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O)	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)	C[5,6,6](C[6,6]C[6,6a]C[6])(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|Br<1>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O){1|Br<1>,1|H<1>,5|C<3>}	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]H){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	111.2038	3.241	6	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6]	3:3:3:3:	4:4:4:	4:3:2:	C[6,6a]-3:C[6,6]-3:N[5,6]-3:N[5]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6,6a]-3:N[6]-2:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H)	N[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)	C[6,6](C[5,6,6]C[6,6a]N[5,6]N[5])(C[6,6a]C[6,6a]C[6a])(N[6]C[6])	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H){1|C<4>,1|N<2>,3|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH){1|N<2>,3|C<3>,5|H<1>}	C[6,6](C[5,6,6]C[6,6a]N[5,6]N[5])(C[6,6a]C[6,6a]C[6a])(N[6]C[6]){1|N<2>,3|C<3>,3|C<4>,4|H<1>}	114.2750	0.000	1	114.2750	0.000	1	114.2750	0.000	1	114.2750	0.000	1	111.2038	3.241	6	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6]	3:3:4:4:	4:2:2:	4:4:3:	N[5,6]-3:C[6,6]-3:C[5]-4:C[6]-4:	C[5,6,6]-4:O[5]-2:O[6]-2:	C[5,6,6]-4:C[6]-4:C[6]-3:	C[5,6,6](N[5,6]O[5]O[6])(C[6,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]HH)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(O[5]C[5])(O[6]C[6])	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]HH)(C[6]C[6]C)	C[5,6,6](N[5,6]O[5]O[6])(C[6,6]C[6]2)(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,3|C<4>,5|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(O[5]C[5])(O[6]C[6]){2|C<3>,2|C<4>,7|H<1>}	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6]C[6]HH)(C[6]C[6]C){2|C<4>,2|O<2>,8|H<1>}	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	111.2038	3.241	6	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6]	3:3:4:4:	4:4:4:	4:4:1:	N[5,6]-3:C[6,6]-3:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6,6]-4:O-1:	C[5,6,6](N[5,6]C[5]C[6])(C[6,6]C[6,6]O)(C[5]C[5]HH)(C[6]C[6]HO)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6,6]C[6]2C)(O)	C[5,6,6](N[5,6]C[5]C[6])(C[6,6]C[6,6]O)(C[5]C[5]HH)(C[6]C[6]HO){1|C<3>,2|C<4>,8|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<4>,7|H<1>}	C[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[6,6]C[6]2C)(O){1|O<2>,4|C<4>,7|H<1>}	109.7710	0.000	1	109.7710	0.000	1	109.7710	0.000	1	109.7710	0.000	1	111.2038	3.241	6	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6]	3:4:3:1:	4:3:3:	4:3:3:	N[5,6]-3:C[5,6]-4:C[6,6]-3:H-1:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:	C[5,6,6]-4:C[6]-3:C[6]-3:	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[6]O[5]C)(C[6,6]C[6]2)(H)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O)	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6,6a]O)(C[6]C[6]O)	C[5,6,6](N[5,6]C[6,6a]C[5])(C[5,6]C[6]O[5]C)(C[6,6]C[6]2)(H){1|H<1>,1|O<2>,2|O<1>,3|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O){1|C<4>,1|H<1>,5|C<3>}	C[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6]C[6,6a]O)(C[6]C[6]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	109.5250	0.000	1	109.5250	0.000	1	109.5250	0.000	1	109.5250	0.000	1	111.2038	3.241	6	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6]	4:3:3:1:	4:4:4:	4:4:1:	C[5,5,6]-4:N[5,6]-3:C[6,6]-3:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6,6]-4:O-1:	C[5,6,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5]C[6])(C[6,6]C[6,6]O)(H)	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH)	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6,6]C[6]2H)(O)	C[5,6,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5]C[6])(C[6,6]C[6,6]O)(H){1|C<4>,1|N<3>,3|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[6,6](C[5,6,6]C[5,5,6]N[5,6]H)(C[6,6]C[6]2H)(O){2|H<1>,3|C<3>,3|C<4>}	112.2380	0.000	1	112.2380	0.000	1	112.2380	0.000	1	112.2380	0.000	1	111.2038	3.241	6	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[6]	3:3:3:2:	4:4:3:	4:3:1:	N[5,5,6]-3:C[6]-3:C[6a]-3:O[5]-2:	C[5,5]-4:C[5,6]-4:N[5,6]-3:	C[5,6]-4:C[5,6]-3:H-1:	C[5,6](N[5,5,6]C[5,5]N[5,6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6])	C[6](C[5,6]N[5,5,6]C[6a]O[5])(C[5,6]C[5,6]C[5])(H)	C[5,6](N[5,5,6]C[5,5]N[5,6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6]){1|C<4>,1|O<1>,4|H<1>,7|C<3>}	C[6](C[5,6]N[5,5,6]C[6a]O[5])(C[5,6]C[5,6]C[5])(H){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6]	3:3:4:1:	4:4:3:	4:3:4:	C[6,6]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6]-3:C[6]-4:	C[5,6](C[6,6]C[6,6]C[6])(N[5,6]C[5]C[6])(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O)	C[6,6](C[5,6]N[5,6]C[5]H)(C[6,6]C[6]2)(C[6]C[6]HH)	C[5,6](C[6,6]C[6,6]C[6])(N[5,6]C[5]C[6])(C[5]O[5]HH)(H){1|O<1>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O){1|C<3>,1|C<4>,4|H<1>}	C[6,6](C[5,6]N[5,6]C[5]H)(C[6,6]C[6]2)(C[6]C[6]HH){1|C<3>,2|C<4>,2|O<2>,7|H<1>}	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:4:2:	4:2:1:	N[5,6]-3:C[6a]-3:C[5]-3:C[6]-3:	C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(O[5]C[5])	C[6](C[5,6]N[5,6]C[6a]C[5])(O[6]C[6])(O)	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O){2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[6a]C[5])(O[6]C[6])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	113.8180	0.000	1	113.8180	0.000	1	113.8180	0.000	1	113.8180	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:4:4:	4:3:2:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6a]-3:N[6]-2:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6a]C[6a]2)(N[6]C[6])	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,4|C<3>,8|H<1>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH){1|N<2>,3|C<3>,5|H<1>}	C[6](C[5,6]N[5,6]C[6a]N[5])(C[6a]C[6a]2)(N[6]C[6]){3|C<4>,4|C<3>,5|H<1>}	111.9560	0.000	1	111.9560	0.000	1	111.9560	0.000	1	111.9560	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,6]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[6,6]-4:S[5]-4:	C[5,6]-4:C[6]-3:C-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6]S[5])(C[6a]C[6a]2)(C[6]C[6]C)	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO)	C[6](C[5,6]C[5,6a]N[5,6]C[6a])(C[6]N[6,6]C)(COO)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6]S[5])(C[6a]C[6a]2)(C[6]C[6]C){1|N<3>,2|O<1>,4|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO){1|H<1>,8|C<3>}	C[6](C[5,6]C[5,6a]N[5,6]C[6a])(C[6]N[6,6]C)(COO){1|C<4>,1|S<4>,5|C<3>}	107.6150	0.000	1	107.6150	0.000	1	107.6150	0.000	1	107.6150	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:3:4:	4:3:4:	4:2:1:	C[5,6a]-3:N[5,6]-3:C[6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:O[6]-2:O-1:	C[5,6](C[5,6a]C[5,6a]N[6a])(N[5,6]C[5]C[6])(C[6]O[6]O)(CH3)	N[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]O)(C[6]C[6]CH)	C[6](C[5,6]C[5,6a]N[5,6]C)(O[6]C[6])(O)	C[5,6](C[5,6a]C[5,6a]N[6a])(N[5,6]C[5]C[6])(C[6]O[6]O)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]O)(C[6]C[6]CH){1|C<3>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,6a]N[5,6]C)(O[6]C[6])(O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	107.0760	0.000	1	107.0760	0.000	1	107.0760	0.000	1	107.0760	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[6]-3:C-4:	C[5,6]-4:S[5]-4:C[6]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(C[6]C[6]H)(CH3)	N[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a]OO)(C[6]C[6]HH)	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]H)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(C[6]C[6]H)(CH3){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a]OO)(C[6]C[6]HH){1|Br<1>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]H)(H){1|Br<1>,1|C<4>,1|H<1>,1|S<4>,2|C<3>}	110.3950	0.000	1	110.3950	0.000	1	110.3950	0.000	1	110.3950	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6a]-3:	C[6,6a]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6]C[6a])(C[6]C[6,6a]O)(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(O)	C[5,6](N[5,6]C[5,6]C[6a])(C[6]C[6,6a]O)(C[5]C[5]CH)(H){2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2){1|O<1>,4|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(O){2|C<4>,2|H<1>,4|C<3>}	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-3:N-3:	C[5,6](N[5,6]C[5,6]C[6a])(C[6]C[5,6]N)(C[5]C[5]HH)(H)	N[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)	C[6](C[5,6]N[5,6]C[5]H)(C[5,6]N[5,6]N[5])(NOO)	C[5,6](N[5,6]C[5,6]C[6a])(C[6]C[5,6]N)(C[5]C[5]HH)(H){2|C<3>,2|N<3>,3|H<1>}	N[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[5,6]N[5,6]N[5])(NOO){1|C<3>,2|H<1>,5|C<4>}	109.1000	0.000	1	109.1000	0.000	1	109.1000	0.000	1	109.1000	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:4:	3:4:3:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:S-4:	C[6,6a]-3:C[5,6]-4:C-3:	C[5,6](N[5,6]C[5,6]S)(C[6]C[6,6a]C)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(CHH)	C[5,6](N[5,6]C[5,6]S)(C[6]C[6,6a]C)(C[5]C[5]HH)(H){1|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(CHH){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	112.4670	0.000	1	112.4670	0.000	1	112.4670	0.000	1	112.4670	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C)(C[6]N[5,6]O)(C[5]S[5]HH)(H)	N[5,6](C[5,6]C[5,6]S[5]H)(C[5,6]C[5]C[6]H)(CH3)	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O)	C[5,6](N[5,6]C[5,6]C)(C[6]N[5,6]O)(C[5]S[5]HH)(H){1|H<1>,2|C<4>}	N[5,6](C[5,6]C[5,6]S[5]H)(C[5,6]C[5]C[6]H)(CH3){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C[5])(O){2|S<2>,4|C<4>,4|H<1>}	109.5050	2.410	2	109.5050	5.807	2	109.5050	5.807	2	106.6238	13.043	4	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:4:	4:3:1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:	C[5,6]-4:N[3,6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[3,6]O)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]C[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O)	C[5,6](N[5,6]C[5]C[6])(C[6]N[3,6]O)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O){4|C<4>,4|H<1>}	103.7425	0.342	2	103.7425	0.117	2	103.7425	0.117	2	106.6238	13.043	4	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:1:	4:4:4:	4:3:4:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6](N[5,6]C[5,5]C[6])(C[6]C[5]C[6])(C[5]C[5]HS)(H)	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[6](C[5,6]N[5,6]C[5]H)(C[5]C[5,6a]C[5])(C[6]C[6]HH)	C[5,6](N[5,6]C[5,5]C[6])(C[6]C[5]C[6])(C[5]C[5]HS)(H){1|C<4>,4|C<3>,6|H<1>}	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,1|S<4>,3|C<3>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[5]C[5,6a]C[5])(C[6]C[6]HH){1|N<3>,1|O<1>,1|S<4>,2|C<3>,3|C<4>,3|H<1>}	109.3570	0.000	1	109.3570	0.000	1	109.3570	0.000	1	109.3570	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	N[5,6,6]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O)	C[6](N[5,6,6]C[5,5,6,6]C[5,6,6])(C[5,6]N[5,6]C[5]S)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	C[6](N[5,6,6]C[5,5,6,6]C[5,6,6])(C[5,6]N[5,6]C[5]S)(O){1|S<2>,2|C<3>,3|H<1>,4|C<4>}	113.4860	0.000	1	113.4730	0.000	2	113.4730	0.000	2	113.4730	0.000	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:3:4:2:	4:4:3:	3:4:1:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	N[5,6,6]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O)	C[6](N[5,6,6]C[5,5,6,6]C[5,6,6])(C[5,6]N[5,6]C[5]S)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](N[5,6,6]C[5,5,6,6]C[5,6,6])(C[5,6]N[5,6]C[5]S)(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	113.4600	0.000	1	113.4730	0.000	2	113.4730	0.000	2	113.4730	0.000	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:N[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[6,6a]N[5])(C[5]C[5]CH)(C[6]C[6]H)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(H)	C[5,6](N[5,6]C[6,6a]N[5])(C[5]C[5]CH)(C[6]C[6]H)(H){3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C){4|C<3>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	111.8620	0.000	1	111.8620	0.000	1	111.8620	0.000	1	111.8620	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[5]N[6])(C[5]N[5]HO)(C[6]C[6]H)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(N[6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]H)(H)	C[5,6](N[5,6]C[5]N[6])(C[5]N[5]HO)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	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[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<3>}	109.1980	0.000	1	109.1980	0.000	1	109.1980	0.000	1	110.9700	6.280	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]H)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]N)(N[5]C[5]H)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6])(H)	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]N)(N[5]C[5]H){1|C<3>,2|C<2>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6])(H){1|C<4>,1|H<1>,1|N<3>,2|C<2>,3|C<3>}	112.7420	0.000	1	112.7420	0.000	1	112.7420	0.000	1	110.9700	6.280	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]O[5]CH)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]CH)(C[6]N[6]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]O[5]CH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O){1|H<1>,2|C<4>,2|O<2>,4|C<3>}	112.0810	0.000	1	112.0810	0.000	1	114.9710	4.029	4	114.9710	4.029	4	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]O[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]O[5]HH)(C[6]N[6]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]O[5]HH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	116.3265	0.169	2	116.3265	0.029	2	114.9710	4.029	4	114.9710	4.029	4	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]HH)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(C[6]N[6]O)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]HH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[5,6]C[6a])(O){1|C<4>,1|O<2>,1|S<2>,2|H<1>,4|C<3>}	115.1500	0.000	1	115.1500	0.000	1	114.9710	4.029	4	114.9710	4.029	4	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:1:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,5,6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H)	N[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5])(C[5,6]C[5]C[6]H)(H)	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[5,6,6])(O)	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5])(C[5,6]C[5]C[6]H)(H){1|C<3>,1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[5,6,6])(O){3|H<1>,4|C<4>}	103.0100	0.000	1	102.5495	0.424	2	102.5495	0.424	2	102.5495	0.424	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:1:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,5,6,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H)	N[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5])(C[5,6]C[5]C[6]H)(H)	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[5,6,6])(O)	C[5,6](N[5,6]C[5,5,6,6]H)(C[5]C[5]CH)(C[6]O[6]O)(H){1|H<1>,1|N<3>,2|C<4>}	N[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5])(C[5,6]C[5]C[6]H)(H){1|N<3>,1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[5,6,6])(O){3|H<1>,4|C<4>}	102.0890	0.000	1	102.5495	0.424	2	102.5495	0.424	2	102.5495	0.424	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:2:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[6]O[5])(C[5]C[5,5]CH)(C[6]O[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(O[5]C[5,5])	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(O)	C[5,6](N[5,6]C[6]O[5])(C[5]C[5,5]CH)(C[6]O[6]O)(H){1|C<4>,1|H<1>,3|C<3>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(O[5]C[5,5]){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(O){1|O<2>,3|C<4>,3|H<1>}	114.3710	0.000	1	114.3710	0.000	1	114.3710	0.000	1	114.3710	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[5,6]N)(C[5]C[5]HH)(C[6]C[6]H)(H)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(NHS)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]C)(H)	C[5,6](N[5,6]C[5,6]N)(C[5]C[5]HH)(C[6]C[6]H)(H){2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(NHS){1|C<3>,7|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]C)(H){1|N<3>,2|C<4>,4|H<1>}	111.5560	0.000	3	111.5560	0.000	3	111.5560	0.000	3	111.5560	0.000	3	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:4:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5,6]-4:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[5,6]2)(C[5]C[5,6]CH)(C[6]O[6]O)(H)	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[5]C[6]H)	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[5,6])(O)	C[5,6](N[5,6]C[5,6]2)(C[5]C[5,6]CH)(C[6]O[6]O)(H){2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[5]C[6]H){1|O<1>,1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[5,6])(O){2|H<1>,5|C<4>}	114.8450	0.000	1	114.8450	0.000	1	114.8450	0.000	1	113.9205	1.709	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:4:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-4:C[5]-4:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]O[6]O)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(C[5]C[5]CH)	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]O[6]O)(H){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(C[5]C[5]CH){1|O<1>,1|O<2>,2|C<3>,6|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(O[6]C[6])(O){3|C<4>,4|H<1>}	112.9960	0.000	1	112.9960	0.000	1	112.9960	0.000	1	113.9205	1.709	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[6]-3:O-1:	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]N[6]O)(H)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]N[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6]H)(O){1|C<3>,2|H<1>,3|C<4>}	111.6330	0.334	2	111.6330	0.111	2	111.6330	0.111	2	111.6330	0.111	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:1:	4:4:4:	4:4:3:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6]-4:C-3:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(C[6]C[6]C)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CHO)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(C[6]C[6]C)(H){1|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CHO){1|C<3>,3|C<4>,3|H<1>}	112.4770	0.000	1	112.4770	0.000	1	112.4770	0.000	1	112.4770	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:2:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O)	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]2)(O)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[6](C[5,6]N[5,6]C[5]S)(N[5,6]C[5,6]2)(O){1|C<3>,1|S<2>,3|H<1>,5|C<4>}	114.2085	0.197	2	114.2085	0.039	2	114.2085	0.039	2	114.2085	0.039	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6]-3:C[6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[5]-3:N[6]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[5]N[6])(C[6]C[6]2H)(C[5]N[5]O)(C[6]C[6]H)	N[5,6](C[5,6]C[5]C[6]2)(C[5]N[5]N)(N[6]C[6]C)	C[6](C[5,6]N[5,6]C[5]C[6])(C[6]C[6]H)(H)	C[5,6](N[5,6]C[5]N[6])(C[6]C[6]2H)(C[5]N[5]O)(C[6]C[6]H){1|C<3>,1|N<2>,1|N<3>,3|C<4>,4|H<1>}	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[6](C[5,6]N[5,6]C[5]C[6])(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|C<3>,2|N<3>,3|H<1>}	110.0080	0.000	1	110.0080	0.000	1	110.0080	0.000	1	110.0080	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:4:	4:4:2:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:O[6]-2:O-1:	C[5,6](N[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]O[6]O)(CH3)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CH)(O[5]C[5])	C[6](C[5,6]N[5,6]C[5]C)(O[6]C[6])(O)	C[5,6](N[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]O[6]O)(CH3){1|S<4>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]CH)(O[5]C[5]){1|O<1>,1|O<2>,1|S<4>,5|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(O[6]C[6])(O){1|O<2>,2|C<4>,4|H<1>}	113.5020	0.000	1	113.5020	0.000	1	113.5020	0.000	1	113.5020	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:4:	4:4:4:	4:3:3:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[6]-3:C-3:	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CCHH)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]H)(CCH)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CCHH){1|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]H)(CCH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	110.9500	0.000	1	110.9500	0.000	1	110.6010	0.244	2	110.6010	0.244	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	3:4:3:4:	4:4:4:	4:3:3:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[6]-3:C-3:	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CH3)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3)	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]H)(CHH)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CH3){1|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CH3){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]H)(CHH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	110.2520	0.000	1	110.2520	0.000	1	110.6010	0.244	2	110.6010	0.244	2	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	4:3:3:1:	3:4:3:	4:3:1:	C[5,5]-4:N[5,6]-3:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:N[5]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[6,6a]N[5])(C[6]C[6]H)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]H)(N[5]C[5,5]C)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]H)(H)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[6,6a]N[5])(C[6]C[6]H)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]H)(N[5]C[5,5]C){4|H<1>,5|C<3>}	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	112.3050	0.000	1	112.3050	0.000	1	112.3050	0.000	1	112.3050	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	4:3:3:1:	3:4:4:	4:3:1:	C[5,5]-4:N[5,6]-3:C[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(C[6]C[6]H)(H)	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]H)(H)	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(C[6]C[6]H)(H){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]H)(H){2|C<4>,4|C<3>}	113.8960	0.000	1	113.8960	0.000	1	113.8960	0.000	1	113.8960	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	4:3:3:1:	4:4:1:	4:3:4:	C[5,5]-4:N[5,6]-3:C[6]-3:H-1:	C[5,6]-4:C[5,6]-4:D-1:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]D)(C[6]C[6]C)(H)	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(D)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]C)(CHHO)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]D)(C[6]C[6]C)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(D){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]C)(CHHO){1|C<3>,1|D<1>,1|H<1>,1|O<1>,2|C<4>}	109.1280	0.000	1	109.1280	0.000	1	109.1280	0.000	1	109.1280	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	4:3:3:4:	4:4:1:	4:3:1:	C[5,5]-4:N[5,6]-3:C[6]-3:C-4:	C[5,6]-4:C[5,6]-4:D-1:	C[5,6]-4:C[6]-3:O-1:	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]D)(C[6]C[6]O)(CH3)	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(D)	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]C)(O)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]D)(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,5]C[6]H)(D){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]C)(O){1|C<3>,1|D<1>,1|H<1>,3|C<4>}	105.5470	0.000	1	105.5470	0.000	1	105.5470	0.000	1	105.5470	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	762	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6]	4:3:3:4:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6]-3:C[6]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-3:O-1:	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5]C[6])(C[6]N[6]O)(CH3)	N[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5,5]C[6a]H)(C[6]C[6]O)	C[6](C[5,6]C[5,5]N[5,6]C)(N[6]C[6]C)(O)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5]C[6])(C[6]N[6]O)(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>,2|O<1>}	N[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5,5]C[6a]H)(C[6]C[6]O){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[6](C[5,6]C[5,5]N[5,6]C)(N[6]C[6]C)(O){2|C<3>,2|C<4>,3|H<1>}	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	111.0136	11.831	44	110.8113	9.320	67
474	542	770	0:SP3_SP2_SP2	C[5]	N[5]	B	3:4:3:1:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:B-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:B-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BBH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]BH)(C[5]C[5]CC)	B(C[5]C[5]N[5]H)(BC[5]2)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BBH)(H){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]BH)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	B(C[5]C[5]N[5]H)(BC[5]2)(H)	111.6280	0.000	1	111.6280	0.000	1	111.6280	0.000	1	111.6280	0.000	1	112.6845	2.232	2	112.6845	2.232	2
474	542	770	0:SP3_SP2_SP2	C[5]	N[5]	B	4:3:3:1:	4:4:3:	4:2:2:	C[5]-4:N[5]-3:B-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(BOO)(H)	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO)	B(C[5]C[5]N[5]H)(OH)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(BOO)(H){4|H<1>}	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO){4|H<1>}	B(C[5]C[5]N[5]H)(OH)2	113.7410	0.000	1	113.7410	0.000	1	113.7410	0.000	1	113.7410	0.000	1	112.6845	2.232	2	112.6845	2.232	2
474	542	778	0:SP3_SP2_SPD5	C[5]	N[5]	C[3,3,6]	5:3:4:4:	4:4:3:	3:3:4:2:2:	C[3,3,6]-5:N[5]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6a]-3:	O[3,3]-3:O[3,6]-3:C[5]-4:O[3]-2:O[6]-2:	C[5](C[3,3,6]O[3,3]O[3,6]O[3]O[6])(N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[3,3,6]C[5]C)(C[6a]C[6a]2)	C[3,3,6](O[3,3]O[3,6]O[3])(O[3,6]O[3,3]C[6])(C[5]C[5]N[5]C)(O[3]O[3,3])(O[6]C[6])	C[5](C[3,3,6]O[3,3]O[3,6]O[3]O[6])(N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3){1|C<4>,2|C<2>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[3,3,6]C[5]C)(C[6a]C[6a]2){1|C<4>,2|O<2>,2|O<3>,4|C<3>,5|H<1>}	C[3,3,6](O[3,3]O[3,6]O[3])(O[3,6]O[3,3]C[6])(C[5]C[5]N[5]C)(O[3]O[3,3])(O[6]C[6]){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	109.1550	0.000	2	109.1550	0.000	2	109.1550	0.000	2	109.1550	0.000	2	109.1550	0.000	2	109.1550	0.000	2
474	542	786	5:SP3_SP2_SP3	C[5]	N[5]	B[5,5]	4:3:3:1:	4:3:1:	4:2:2:2:	B[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:O[5]-2:O[5]-2:	C[5](B[5,5]O[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]B[5,5]C[6a]H)(C[5]O[5]C)(H)	B[5,5](C[5]C[6a]N[5]H)(O[5]C[5,6,6])2(O[5]C[5])	C[5](B[5,5]O[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5]B[5,5]C[6a]H)(C[5]O[5]C)(H){2|C<3>,2|O<2>}	B[5,5](C[5]C[6a]N[5]H)(O[5]C[5,6,6])2(O[5]C[5]){2|C<3>,2|H<1>,4|C<4>}	101.1400	0.000	1	101.1400	0.000	1	101.1400	0.000	1	101.1400	0.000	1	102.1445	2.018	2	103.5570	6.994	3
474	542	786	5:SP3_SP2_SP3	C[5]	N[5]	B[5,5]	4:3:4:1:	3:4:4:	4:2:2:2:	B[5,5]-4:N[5]-3:C-4:H-1:	C[5]-3:C[5]-4:C-4:	C[5]-4:O[5]-2:O[5]-2:O[5]-2:	C[5](B[5,5]O[5]3)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[6a]O[5])(C[5]B[5,5]CH)(CH3)	B[5,5](C[5]N[5]CH)(O[5]C[5])3	C[5](B[5,5]O[5]3)(N[5]C[5]C)(CCHH)(H){1|C<3>,2|C<4>}	N[5](C[5]C[6a]O[5])(C[5]B[5,5]CH)(CH3){2|C<3>,2|O<2>}	B[5,5](C[5]N[5]CH)(O[5]C[5])3{1|C<3>,5|C<4>}	103.1490	0.000	1	103.1490	0.000	1	103.1490	0.000	1	103.1490	0.000	1	102.1445	2.018	2	103.5570	6.994	3
474	542	786	5:SP3_SP2_SP3	C[5]	N[5]	B[5,6,6]	4:3:1:1:	3:4:4:	3:4:4:4:	B[5,6,6]-4:N[5]-3:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	N[5,6]-3:C[6,6]-4:C[6,6]-4:C[5]-4:	C[5](B[5,6,6]C[6,6]2N[5,6])(N[5]C[5,6]C)(H)2	N[5](C[5,6]N[5,6]C[6])(C[5]B[5,6,6]HH)(CH3)	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]N[5]HH)	C[5](B[5,6,6]C[6,6]2N[5,6])(N[5]C[5,6]C)(H)2{2|C<3>,2|H<1>,4|C<4>}	N[5](C[5,6]N[5,6]C[6])(C[5]B[5,6,6]HH)(CH3){1|H<1>,2|C<3>,2|C<4>}	B[5,6,6](N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)2(C[5]N[5]HH){2|C<3>,3|C<4>,9|H<1>}	106.3820	0.000	1	106.3820	0.000	1	106.3820	0.000	1	106.3820	0.000	1	106.3820	0.000	1	103.5570	6.994	3
474	542	786	5:SP3_SP3_SP3	C[5]	N[5]	B[5]	4:3:3:1:	4:4:4:	4:4:1:1:	B[5]-4:N[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:Br-1:Br-1:	C[5](B[5]C[5]Br2)(N[5]C[5]C)(NCC)(H)	N[5](C[5]B[5]HN)(C[5]C[5]CH)(CCCH)	B[5](C[5]C[5]HH)(C[5]N[5]HN)(Br)2	C[5](B[5]C[5]Br2)(N[5]C[5]C)(NCC)(H){1|C<4>,3|H<1>}	N[5](C[5]B[5]HN)(C[5]C[5]CH)(CCCH){2|Br<1>,2|H<1>}	B[5](C[5]C[5]HH)(C[5]N[5]HN)(Br)2{1|H<1>,2|C<4>}	108.9770	0.000	1	108.9770	0.000	1	108.9770	0.000	1	108.9770	0.000	1	108.9770	0.000	1	108.9770	0.000	1
474	542	790	0:SP3_SP-NON_SP2	C[5]	N[5]	Cl	3:3:1:1:	4:3:3:	4:	N[5]-3:N[5]-3:Cl-1:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:	C[5](N[5]C[6a]C[5])2(Cl)(H)	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O)	Cl(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])2(Cl)(H){2|O<1>,4|C<3>}	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	Cl(C[5]N[5]2H)	111.2300	0.000	1	111.2300	0.000	1	111.2300	0.000	1	111.2300	0.000	1	111.1609	0.808	14	111.1609	0.808	14
474	542	790	0:SP3_SP-NON_SP2	C[5]	N[5]	Cl	3:3:1:1:	4:3:4:	4:	N[5]-3:N[5]-3:Cl-1:Cl-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:	C[5](N[5]C[5]C)2(Cl)2	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3)	Cl(C[5]N[5]2Cl)	C[5](N[5]C[5]C)2(Cl)2{2|O<1>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	Cl(C[5]N[5]2Cl)	110.5487	0.396	4	110.5487	0.157	4	110.9306	0.446	8	110.9306	0.446	8	111.1609	0.808	14	111.1609	0.808	14
474	542	790	0:SP3_SP-NON_SP2	C[5]	N[5]	Cl	3:3:1:1:	4:3:4:	4:	N[5]-3:N[5]-3:Cl-1:Cl-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:	C[5](N[5]C[5]C)2(Cl)2	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH)	Cl(C[5]N[5]2Cl)	C[5](N[5]C[5]C)2(Cl)2{2|O<1>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH){1|C<4>,1|O<1>}	Cl(C[5]N[5]2Cl)	111.3125	0.704	4	111.3125	0.496	4	110.9306	0.446	8	110.9306	0.446	8	111.1609	0.808	14	111.1609	0.808	14
474	542	790	0:SP3_SP-NON_SP2	C[5]	N[5]	Cl	3:3:1:1:	4:4:3:	4:	N[5]-3:N[5]-3:Cl-1:Cl-1:	C[3x6]-4:C[5]-4:C[5]-3:	C[5]-4:	C[5](N[5]C[3x6]C[5])2(Cl)2	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O)	Cl(C[5]N[5]2Cl)	C[5](N[5]C[3x6]C[5])2(Cl)2{2|O<1>,6|C<4>}	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O){1|O<1>,4|C<4>,6|H<1>}	Cl(C[5]N[5]2Cl)	110.6073	0.259	3	110.6073	0.067	3	110.6073	0.067	3	110.6073	0.067	3	111.1609	0.808	14	111.1609	0.808	14
474	542	790	0:SP3_SP-NON_SP2	C[5]	N[5]	Cl	3:4:1:1:	4:3:3:	4:	N[5]-3:C[5]-4:Cl-1:H-1:	C[5]-4:C[6a]-3:B[5]-3:	C[5]-4:	C[5](N[5]C[6a]B[5])(C[5]N[5]ClH)(Cl)(H)	N[5](C[5]C[5]ClH)(C[6a]C[6a]2)(B[5]N[5]Cl)	Cl(C[5]C[5]N[5]H)	C[5](N[5]C[6a]B[5])(C[5]N[5]ClH)(Cl)(H){1|Cl<1>,3|C<3>}	N[5](C[5]C[5]ClH)(C[6a]C[6a]2)(B[5]N[5]Cl){1|Cl<1>,1|H<1>,2|C<4>,3|C<3>}	Cl(C[5]C[5]N[5]H)	112.8775	0.052	2	112.8775	0.003	2	112.8775	0.003	2	112.8775	0.003	2	111.1609	0.808	14	111.1609	0.808	14
474	542	790	0:SP3_SP-NON_SP3	C[5,5]	N[3x5]	Cl	3:3:3:1:	4:4:4:	4:	N[3x5]-3:C[5]-3:C[5]-3:Cl-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Cl)	N[3x5](C[5,5]C[5]2Cl)3	Cl(C[5,5]N[3x5]C[5]2)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Cl){4|Cl<1>,2|C<3>}	N[3x5](C[5,5]C[5]2Cl)3{6|Cl<1>}	Cl(C[5,5]N[3x5]C[5]2)	112.6437	0.210	6	112.6437	0.044	6	112.6437	0.044	6	112.6437	0.044	6	112.6437	0.044	6	112.6437	0.044	6
474	542	813	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5,5a]	3:4:3:1:	4:3:4:	4:3:3:	N[5,5a]-3:C[5,5]-4:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C-4:	C[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5,5](N[5,5a]C[5,5a]C[5a])(C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(H)	N[5](C[5,5]N[5,5a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(CH3)	N[5,5a](C[5,5]C[5,5]N[5]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5,5](N[5,5a]C[5,5a]C[5a])(C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(H){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,5]N[5,5a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(CH3){1|C<4>,1|H<1>,5|C<3>}	N[5,5a](C[5,5]C[5,5]N[5]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	113.8263	0.344	3	113.8263	0.119	3	113.8263	0.119	3	113.8263	0.119	3	113.8710	0.087	4	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5,5a]	3:4:4:3:	3:4:1:	3:3:4:	N[5,5a]-3:C[5]-4:C[5]-4:N[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5a,6a]-3:C[5,5a]-3:C[5,5]-4:	C[5,5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]C)(C[5]C[5,6a]HH)(N[5]C[5,6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]C[5]2)(H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5,5]C[5]2N[5])	C[5,5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]C)(C[5]C[5,6a]HH)(N[5]C[5,6a]H){1|C<4>,8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]C[5]2)(H){2|C<4>,3|H<1>,5|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5,5]C[5]2N[5]){2|C<4>,5|H<1>,6|C<3>}	114.0050	0.000	1	114.0050	0.000	1	114.0050	0.000	1	114.0050	0.000	1	113.8710	0.087	4	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5,6]	N[5]	N[5a,6]	4:3:3:1:	4:3:1:	4:3:3:	C[5,5,6]-4:N[5a,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5,6](C[5,5,6]C[5,6]N[5,6]N[5])(N[5a,6]C[5a,6]C[5a])(N[5]C[5]H)(H)	N[5](C[5,6]C[5,5,6]N[5a,6]H)(C[5]N[5]S)(H)	N[5a,6](C[5,6]C[5,5,6]N[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	C[5,6](C[5,5,6]C[5,6]N[5,6]N[5])(N[5a,6]C[5a,6]C[5a])(N[5]C[5]H)(H){1|Br<1>,1|H<1>,1|S<2>,3|C<3>,3|C<4>}	N[5](C[5,6]C[5,5,6]N[5a,6]H)(C[5]N[5]S)(H){1|C<4>,1|N<3>,2|C<3>}	N[5a,6](C[5,6]C[5,5,6]N[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>}	109.9050	0.000	2	109.9050	0.000	2	109.9050	0.000	2	109.9050	0.000	2	109.9050	0.000	2	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:3:3:1:	3:4:3:	4:3:3:	N[5]-3:C[5]-3:N[5a]-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]C)(N[5a]C[5a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(C[5]C[5]N[5])	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(C[5a]C[5a]H)	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]C)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(C[5]C[5]N[5]){1|H<1>,8|C<3>}	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>,4|C<3>}	109.6440	0.000	1	109.6440	0.000	1	109.6440	0.000	1	109.6440	0.000	1	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:3:3:3:	4:3:1:	3:4:3:	C[5,6a]-3:N[5a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5]C[5,6a]C[6a]N[5a])(C[5]C[5,6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]N[5])(C[5a]C[5a]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|H<1>,7|C<3>}	N[5](C[5]C[5,6a]C[6a]N[5a])(C[5]C[5,6a]O)(H){6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]N[5])(C[5a]C[5a]H){1|C<4>,2|H<1>,7|C<3>}	110.4130	0.000	1	110.4130	0.000	1	110.4130	0.000	1	110.4130	0.000	1	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:3:4:1:	4:3:4:	3:3:4:	N[5a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5](N[5a]C[5a,6a]C[5a])(N[5]C[6a]C[5])(C[5]C[5]CC)(H)	N[5](C[5]N[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)	C[5](N[5a]C[5a,6a]C[5a])(N[5]C[6a]C[5])(C[5]C[5]CC)(H){1|N<2>,2|C<4>,2|H<1>,5|C<3>}	N[5](C[5]N[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC){2|H<1>,4|C<3>,4|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5]C[5]N[5]H){1|H<1>,4|C<4>,5|C<3>}	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:3:4:1:	4:3:4:	3:4:3:	N[5a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5](N[5a]C[5a,6a]C[5a])(N[5]C[6a]C[5])(C[5]C[5]HH)(H)	N[5](C[5]N[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]C)	C[5](N[5a]C[5a,6a]C[5a])(N[5]C[6a]C[5])(C[5]C[5]HH)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5]N[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,4|C<3>,5|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]C){3|C<3>,3|C<4>,3|H<1>}	111.4130	0.000	1	111.4130	0.000	1	111.4130	0.000	1	111.4130	0.000	1	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:4:3:1:	4:3:1:	4:2:2:	N[5a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5a]-2:N[5a]-2:	C[5](N[5a]N[5a]2)(C[5]C[5]HH)(N[5]C[5]H)(H)	N[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(H)	N[5a](C[5]C[5]N[5]H)(N[5a]C[5a])2	C[5](N[5a]N[5a]2)(C[5]C[5]HH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(H){2|N<2>,4|H<1>}	N[5a](C[5]C[5]N[5]H)(N[5a]C[5a])2{1|C<4>,2|C<3>,4|H<1>}	111.2200	0.000	1	111.2200	0.000	1	111.2200	0.000	1	111.2200	0.000	1	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:4:3:1:	4:3:4:	3:3:4:	N[5a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5]C[5]N[5]H)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){1|H<1>,5|C<3>}	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5]C[5]N[5]H){1|S<4>,4|H<1>,6|C<3>}	111.3580	0.000	1	111.3580	0.000	1	111.3580	0.000	1	111.3580	0.000	1	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:4:3:1:	4:3:4:	3:4:3:	N[5a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	112.3060	0.000	1	112.8745	0.646	2	112.8745	0.646	2	112.8745	0.646	2	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	3:4:3:1:	4:3:4:	3:4:3:	N[5a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO){2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]C[5a]H){1|S<4>,4|C<3>,4|H<1>}	113.4430	0.000	1	112.8745	0.646	2	112.8745	0.646	2	112.8745	0.646	2	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP2	C[5]	N[5]	N[5a]	4:3:3:1:	3:4:3:	4:3:2:	C[5]-4:N[5a]-3:N[5]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[5a]-3:N[5a]-2:	C[5](C[5]C[5,6a]N[5a]C)(N[5a]C[5a]N[5a])(N[5]C[5,6a]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(CCO)	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(N[5a]N[5a])	C[5](C[5]C[5,6a]N[5a]C)(N[5a]C[5a]N[5a])(N[5]C[5,6a]C)(H){1|H<1>,2|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(CCO){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|N<3>,4|C<3>}	109.8060	0.000	1	109.8060	0.000	1	109.8060	0.000	1	109.8060	0.000	1	111.3773	1.695	9	111.8460	2.838	15
474	542	813	0:SP3_SP2_SP3	C[5,6]	N[5]	N[5a,6]	3:3:3:4:	4:3:3:	4:3:3:	N[5a,6]-3:C[5,6]-3:N[5]-3:C-4:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5,6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(CHHN)	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO)	N[5a,6](C[5,6]C[5,6]N[5]C)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	C[5,6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(CHHN){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO){1|H<1>,1|N<3>,4|C<3>}	N[5a,6](C[5,6]C[5,6]N[5]C)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|O<1>,2|H<1>,5|C<3>}	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	112.9775	0.008	2
474	542	813	0:SP3_SP2_SP3	C[5]	N[5]	N[5a]	3:3:4:1:	4:3:4:	3:3:4:	N[5a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5a,6a]-3:C[5a,6a]-3:C[5]-4:	C[5](N[5a]C[5a,6a]2)(N[5]C[6a]C[5])(C[5]C[5]CC)(H)	N[5](C[5]N[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]N[5]H)	C[5](N[5a]C[5a,6a]2)(N[5]C[6a]C[5])(C[5]C[5]CC)(H){2|C<4>,2|H<1>,6|C<3>}	N[5](C[5]N[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC){2|H<1>,4|C<3>,4|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]N[5]H){2|H<1>,4|C<4>,5|C<3>}	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	112.9130	0.000	1	112.9775	0.008	2
474	542	813	5:SP3_SP2_SP2	C[5]	N[5]	N[5,6a]	3:3:4:2:	4:3:3:	3:3:4:	N[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC)	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]O)(C[5]N[5]CO)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC){2|C<3>,2|O<1>}	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH){2|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]O)(C[5]N[5]CO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	100.4640	0.000	1	100.4640	0.000	1	100.4640	0.000	1	100.4640	0.000	1	100.4640	0.000	1	100.4640	0.000	1
474	542	813	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5a,6]	3:3:3:3:	4:4:3:	3:4:3:	N[5a,6]-3:C[5,6a]-3:N[5,6]-3:C-3:	C[5,6]-4:S[5]-4:C[6]-3:	C[5a,6,6a]-3:C[5,6]-4:C[5a]-3:	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO)	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6a]N[5,6]C)(C[5a]C[5a]H)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO){2|H<1>,3|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O){5|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6a]N[5,6]C)(C[5a]C[5a]H){1|H<1>,1|S<4>,5|C<3>}	107.2230	0.000	1	107.2230	0.000	1	107.2230	0.000	1	107.2230	0.000	1	106.7695	0.411	2	106.7695	0.411	2
474	542	813	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5a,6]	3:3:4:4:	3:4:3:	3:3:4:	N[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5a,6a]-3:C[5a,6]-3:C[5,6]-4:	C[5,6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5a,6]C[5]C)(C[5]C[5]O)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[5,6]N[5,6]C[5]C)	C[5,6](N[5a,6]C[5a,6a]C[5a,6])(N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5a,6]C[5]C)(C[5]C[5]O){4|C<3>,5|H<1>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[5,6]N[5,6]C[5]C){1|C<4>,3|H<1>,5|C<3>}	106.3160	0.000	1	106.3160	0.000	1	106.3160	0.000	1	106.3160	0.000	1	106.7695	0.411	2	106.7695	0.411	2
474	542	818	0:SP3_SP2_SP2	C[3x5,6]	N[5]	C[5,5]	4:3:3:3:	4:4:4:	4:4:3:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:N[5]-3:	C[3x5,6]-4:C[5]-4:S-4:	C[3x5,6]-4:C[3x5,6]-4:C-3:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S)	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]C[5,6]N[5])(CHH)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S){2|C<4>,6|H<1>}	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[3x5,6]C[5,5,6]C[5,6]N[5])(CHH){1|S<4>,4|C<4>,6|H<1>}	117.8920	0.000	1	117.8920	0.000	1	117.8920	0.000	1	117.8920	0.000	1	117.8920	0.000	1	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[3x5,6]	N[5]	C[5,6]	4:3:3:3:	4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:N[5]-3:	C[3x5,6]-4:C[5]-4:S-4:	C[3x5,6]-4:C[5,5,6]-3:H-1:	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S)	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[3x5,6]C[5,5,6]C[5,5]N[5])(C[5,5,6]C[3x5,6]C[5])(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S){2|C<4>,6|H<1>}	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[3x5,6]C[5,5,6]C[5,5]N[5])(C[5,5,6]C[3x5,6]C[5])(H){1|C<3>,1|S<4>,3|H<1>,5|C<4>}	123.6840	0.000	1	123.6840	0.000	1	123.6840	0.000	1	123.6840	0.000	1	123.6840	0.000	1	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[3x5]	N[5]	C[5]	4:3:3:2:	4:3:1:	4:3:4:	C[3x5]-4:C[5]-3:N[5]-3:O[5]-2:	C[3x5]-4:C[5]-3:H-1:	C[3x5]-4:C[5]-3:Si-4:	C[3x5](C[3x5]C[5]2O[5])(C[5]C[5]Si)(N[5]C[5]H)(O[5]C[5])	N[5](C[3x5]C[3x5]C[5]O[5])(C[5]O[5]O)(H)	C[5](C[3x5]C[3x5]N[5]O[5])(C[5]C[5]H)(SiC3)	C[3x5](C[3x5]C[5]2O[5])(C[5]C[5]Si)(N[5]C[5]H)(O[5]C[5]){1|O<1>,7|H<1>}	N[5](C[3x5]C[3x5]C[5]O[5])(C[5]O[5]O)(H){1|Si<4>,1|C<3>,3|C<4>}	C[5](C[3x5]C[3x5]N[5]O[5])(C[5]C[5]H)(SiC3){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	116.4625	0.054	2	116.4625	0.003	2	116.4625	0.003	2	116.4625	0.003	2	116.4625	0.003	2	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5,6]	N[5,6,6]	C[5]	4:3:4:3:	4:4:3:	4:3:1:	C[5,5,6]-4:N[5,6,6]-3:C[5,5]-4:C[5]-3:	C[5,5,6]-4:C[5,6]-4:C[6,6,6a]-3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(N[5,6,6]C[6,6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5]N[5]O)	N[5,6,6](C[5,5,6]C[5,5,6]C[5,5]C[5])(C[5,6]C[5,5]C[6]H)(C[6,6,6a]C[6,6a]2)	C[5](C[5,5,6]C[5,5,6]N[5,6,6]C[5,5])(N[5]C[5]C)(O)	C[5,5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(N[5,6,6]C[6,6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5]N[5]O){1|C<4>,1|N<3>,2|H<1>,2|O<1>,7|C<3>}	N[5,6,6](C[5,5,6]C[5,5,6]C[5,5]C[5])(C[5,6]C[5,5]C[6]H)(C[6,6,6a]C[6,6a]2){1|O<1>,2|N<3>,3|H<1>,7|C<3>}	C[5](C[5,5,6]C[5,5,6]N[5,6,6]C[5,5])(N[5]C[5]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	105.3970	0.000	1	105.3970	0.000	1	105.3970	0.000	1	105.3970	0.000	1	105.3970	0.000	1	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[5]	3:4:3:3:	4:4:2:	4:4:1:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:C[5]-3:	C[5,5,6]-4:C[6]-4:N[5]-2:	C[5,5,6]-4:C[5]-4:O-1:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5,6]C[6]N[5])(C[5]C[5]O)	N[5,6](C[5,5,6]C[6,6a]C[5,5]C[5])(C[6]C[6]HH)(N[5]N[5])	C[5](C[5,5,6]C[6,6a]C[5,5]N[5,6])(C[5]C[5]HH)(O)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5,6]C[6]N[5])(C[5]C[5]O){1|C<4>,2|C<3>,7|H<1>}	N[5,6](C[5,5,6]C[6,6a]C[5,5]C[5])(C[6]C[6]HH)(N[5]N[5]){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5,6]C[6,6a]C[5,5]N[5,6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|N<2>,3|H<1>}	107.9710	0.000	1	107.9710	0.000	1	107.9710	0.000	1	107.9710	0.000	1	110.2675	10.548	2	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[5]	4:3:3:3:	4:3:3:	4:3:1:	C[5,5,6]-4:C[5,6a]-3:N[5,6]-3:C[5]-3:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6](C[5,5,6]N[5,6,6]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(C[5]N[5]O)	N[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5,6a]O)	C[5](C[5,5,6]C[5,5,6]C[5,6a]N[5,6])(N[5]C[5]C)(O)	C[5,5,6](C[5,5,6]N[5,6,6]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(C[5]N[5]O){2|H<1>,2|O<1>,3|C<4>,5|C<3>}	N[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5,6a]O){1|C<4>,1|H<1>,1|O<1>,2|N<3>,5|C<3>}	C[5](C[5,5,6]C[5,5,6]C[5,6a]N[5,6])(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	112.5640	0.000	1	112.5640	0.000	1	112.5640	0.000	1	112.5640	0.000	1	110.2675	10.548	2	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5,6]	N[5]	C[5,6]	3:4:4:3:	4:3:4:	4:3:3:	C[5,6]-3:C[5,5]-4:C[6]-4:N[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[6]-3:N[5]-3:	C[5,5,6](C[5,6]C[6]N[5])(C[5,5]C[5]2H)(C[6]C[6]HH)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3)	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[6]C[6]H)(N[5]C[5]C)	C[5,5,6](C[5,6]C[6]N[5])(C[5,5]C[5]2H)(C[6]C[6]HH)(N[5]C[5]C){1|C<3>,2|C<4>,2|O<1>,4|H<1>}	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[6]C[6]H)(N[5]C[5]C){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	111.7320	0.000	1	111.7320	0.000	1	111.7320	0.000	1	111.7320	0.000	1	113.4000	5.564	2	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5,6]	N[5]	C[5,6]	4:2:3:3:	4:4:3:	4:4:1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:N[5]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[5,6]-4:O-1:	C[5,5,6](C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(N[5]C[5]2)	N[5](C[5,5,6]C[5,6]2O[5,5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[5,6](C[5,5,6]C[5,6]O[5,5]N[5])(C[5,6]C[5,5,6]HH)(O)	C[5,5,6](C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(N[5]C[5]2){1|C<4>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,5,6]C[5,6]2O[5,5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]N[5])(C[5,6]C[5,5,6]HH)(O){2|C<3>,2|C<4>,2|H<1>}	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	115.0680	0.000	1	113.4000	5.564	2	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5,6]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:2:4:	C[5,6,6a]-3:C[5,6,6]-4:C[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:N[5]-2:C-4:	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6,6]C[5,6]C[6,6]H)(C[5]N[5]C)(N[5]C[5]H)	N[5](C[5,5,6]C[5,6,6a]C[5,6,6]C[5])(C[5]C[5,6]O)(H)	C[5](C[5,5,6]C[5,6,6a]C[5,6,6]N[5])(N[5]C[5,6a])(CC3)	C[5,5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5,6,6]C[5,6]C[6,6]H)(C[5]N[5]C)(N[5]C[5]H){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5,5,6]C[5,6,6a]C[5,6,6]C[5])(C[5]C[5,6]O)(H){1|H<1>,1|N<2>,3|C<3>,3|C<4>}	C[5](C[5,5,6]C[5,6,6a]C[5,6,6]N[5])(N[5]C[5,6a])(CC3){2|C<4>,2|H<1>,3|C<3>}	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	113.3020	5.822	3	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:4:	4:3:3:	4:3:1:	N[5,5]-3:C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,5]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]O)(CCHH)	N[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]S[5])(C[5]C[5]O)	C[5](C[5,5]C[5,5]N[5,5]C)(N[5]C[6a]C[5])(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]O)(CCHH){1|C<4>,1|S<2>,2|C<3>,2|O<1>}	N[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]S[5])(C[5]C[5]O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]N[5,5]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,5|C<3>}	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	113.3020	5.822	3	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	4:3:3:1:	3:4:3:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5]-3:H-1:	N[5,5]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]N[5,5]C[5])(C[5]N[5]O)(H)	N[5,5](N[5,5]C[5,5,6]C[5,5])(C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]O)	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[6a]C[5])(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]N[5,5]C[5])(C[5]N[5]O)(H){2|C<4>,2|O<1>,3|C<3>}	N[5,5](N[5,5]C[5,5,6]C[5,5])(C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]O){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	115.6220	0.000	1	115.6220	0.000	1	115.6220	0.000	1	115.6220	0.000	1	113.3020	5.822	3	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5,6]	C[5]	3:3:3:4:	3:4:3:	3:4:1:	N[5,6]-3:C[5]-3:C[5]-3:C[5]-4:	N[5,6]-3:C[5,5]-4:C[6]-3:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,6]N[5,6]C[6])(C[5]C[5,6a]O)2(C[5]C[5]HH)	N[5,6](N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(C[6]N[6]S)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,6]C[5]2)(O)	C[5,5](N[5,6]N[5,6]C[6])(C[5]C[5,6a]O)2(C[5]C[5]HH){1|C<4>,1|H<1>,1|N<3>,1|S<1>,3|C<3>}	N[5,6](N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(C[6]N[6]S){1|C<4>,2|O<1>,4|H<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,6]C[5]2)(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	114.9825	0.378	2	114.9825	0.143	2	114.9825	0.143	2	114.9825	0.143	2	114.9825	0.143	2	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:2:4:3:	3:4:4:	4:3:3:	N[5]-3:S[5]-2:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(CCHH)	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(CCHH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC){1|N<2>,2|C<4>,5|C<3>}	115.5520	0.000	1	115.5520	0.000	1	115.5520	0.000	1	115.5520	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:2:4:3:	4:3:1:	3:4:1:	C[5]-3:O[5]-2:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]HH)(N[5]C[5]H)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(O)	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]HH)(N[5]C[5]H){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(O){1|C<4>,3|C<3>,4|H<1>}	114.8980	1.123	2	114.8980	1.261	2	114.8980	1.261	2	114.8980	1.261	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:2:4:3:	4:4:3:	3:4:1:	C[5]-3:O[5]-2:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]HH)(N[5]C[5]C)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(O)	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]HH)(N[5]C[5]C){2|C<3>,4|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(O){2|C<4>,3|C<3>,3|H<1>}	115.6705	0.310	2	115.6705	0.096	2	115.6705	0.096	2	115.6705	0.096	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:2:3:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]N[5]C)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO)	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]N[5]C)(O[5]C[5]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O){1|N<2>,4|C<3>}	113.7690	0.000	1	113.7690	0.000	1	113.7690	0.000	1	113.7690	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:2:3:	4:3:3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CCO)	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(CC[6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5]){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CCO){5|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(CC[6a]H){1|N<2>,4|C<3>}	118.4240	0.000	1	118.4240	0.000	1	116.4135	8.084	2	116.4135	8.084	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:2:3:	4:3:3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O)	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(CC[6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5]){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O){5|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5,6a]O)(CC[6a]H){1|N<2>,4|C<3>}	114.4030	0.000	1	114.4030	0.000	1	116.4135	8.084	2	116.4135	8.084	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:2:	4:2:3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-3:O-2:	C[5,5]-4:O[5]-2:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OC)	C[5](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	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](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]H){1|C<4>,1|O<2>,3|C<3>}	113.9380	0.000	1	113.9380	0.000	1	113.9380	0.000	1	113.9380	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:S[5]-2:	C[5,5]-4:C[5a]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(C[5]N[5]O)(S[5]C[5])	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5a]C[5a]2)(C[5]C[5]O)	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(C[5]N[5]O)(S[5]C[5]){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5a]C[5a]2)(C[5]C[5]O){1|C<4>,2|C<3>,2|H<1>,2|O<1>,3|N<3>}	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O){1|C<4>,4|C<3>}	113.0760	0.000	1	113.0760	0.000	1	113.0760	0.000	1	113.0760	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:3:2:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:N[5]-3:N-2:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(NS)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5]){3|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(NS){2|C<4>,3|C<3>}	117.6650	0.000	1	117.6650	0.000	1	118.8383	1.033	3	118.8383	1.033	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:3:2:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:N[5]-3:N-2:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(NS)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]N)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(NS){2|C<4>,3|C<3>}	119.4250	0.034	2	119.4250	0.001	2	118.8383	1.033	3	118.8383	1.033	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:4:1:	N[5]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:O-1:	C[5,5](N[5]C[6a]C[5])2(C[5]C[5]O)(O[5]C[5])	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[5,5]N[5]2O[5])(C[5]C[5]HH)(O)	C[5,5](N[5]C[6a]C[5])2(C[5]C[5]O)(O[5]C[5]){1|C<4>,4|C<3>,7|H<1>}	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	C[5](C[5,5]N[5]2O[5])(C[5]C[5]HH)(O){1|H<1>,2|C<3>,3|C<4>}	113.8040	0.550	2	113.8040	0.303	2	113.8040	0.303	2	113.8040	0.303	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:4:3:	4:2:4:	N[5]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6]-4:C[5,5]-4:C-3:	C[5,5]-4:N[5]-2:C-4:	C[5,5](N[5]C[5,6]C)(C[5]N[5]C)(C[5]N[5]O)(O[5]C[5])	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO)	C[5](C[5,5]C[5]N[5]O[5])(N[5]N[5])(CH3)	C[5,5](N[5]C[5,6]C)(C[5]N[5]C)(C[5]N[5]O)(O[5]C[5]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(N[5]N[5])(CH3){1|O<1>,2|C<3>,2|C<4>}	119.2450	0.000	1	119.2450	0.000	1	119.2450	0.000	1	119.2450	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[5,6]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO)	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)(O[5]C[5]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>}	112.8160	0.000	1	112.8160	0.000	1	112.8160	0.000	1	112.6435	0.060	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:4:3:	4:3:1:	N[5]-3:C[5]-3:C[5]-3:O[5]-2:	C[5,6]-4:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5]C[5,6]C)(C[5]N[5]C)(C[5]N[5]O)(O[5]C[5])	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO)	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[6a]N[5])(O)	C[5,5](N[5]C[5,6]C)(C[5]N[5]C)(C[5]N[5]O)(O[5]C[5]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[6a]N[5])(O){3|C<3>,3|C<4>}	112.4710	0.000	1	112.4710	0.000	1	112.4710	0.000	1	112.6435	0.060	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:1:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){1|O<1>,3|H<1>,8|C<3>}	116.6600	0.000	1	116.6600	0.000	1	116.6600	0.000	1	116.6600	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:2:	4:3:1:	N[5]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:N-2:	C[5,5]-4:N[5]-3:S-1:	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(NC)	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S)	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C){1|C<4>,1|S<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(NC){1|H<1>,1|N<3>,1|S<1>,2|C<4>,3|C<3>}	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S){1|N<2>,1|S<1>,2|C<3>,2|C<4>}	111.0270	0.000	1	111.0270	0.000	1	111.0270	0.000	1	111.0270	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[5]C[5]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[5]C[5]H){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH){1|O<1>,2|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(H){1|C<4>,1|O<1>,6|C<3>}	115.3550	0.000	1	115.3550	0.000	1	115.3550	0.000	1	114.7643	1.539	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|O<1>,1|S<4>,4|C<3>}	113.3390	0.000	1	113.3390	0.000	1	113.3390	0.000	1	114.7643	1.539	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:1:	N[5]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:S-1:	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(CCHH)	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S)	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C){1|C<4>,1|S<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<1>,3|C<3>}	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S){1|N<2>,1|S<1>,2|C<3>,2|C<4>}	115.5990	0.000	1	115.5990	0.000	1	115.5990	0.000	1	114.7643	1.539	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){2|C<4>,4|C<3>}	115.2665	0.241	2	115.2665	0.058	2	115.6400	0.448	3	113.7875	6.239	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO){2|C<4>,4|C<3>}	116.3870	0.000	1	116.3870	0.000	1	115.6400	0.448	3	113.7875	6.239	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){3|C<4>,5|C<3>}	112.1450	3.073	2	111.9350	4.854	3	111.9350	4.854	3	113.7875	6.239	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,2|C<4>,5|C<3>}	111.5150	0.000	1	111.9350	4.854	3	111.9350	4.854	3	113.7875	6.239	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]H)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]H)(N[5]C[5]H){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(H){1|H<1>,7|C<3>}	114.6310	0.000	1	114.6310	0.000	1	114.6310	0.000	1	112.5242	4.162	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:I-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(I)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(N[5]C[5]H){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H){1|I<1>,5|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(I){1|H<1>,7|C<3>}	111.8525	2.562	2	111.8525	6.563	2	111.8525	6.563	2	112.5242	4.162	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	111.7610	0.000	1	111.7610	0.000	1	111.7610	0.000	1	112.5242	4.162	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:2:	4:2:2:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:S[5]-2:N-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,5|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,1|S<2>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|C<4>,1|N<2>,4|C<3>}	111.8460	0.000	1	111.8460	0.000	1	111.8460	0.000	1	111.8460	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:2:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,2|H<1>,7|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){1|N<2>,5|C<3>}	118.5760	0.000	1	118.5760	0.000	1	116.8920	5.672	2	115.1913	11.513	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:2:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,5|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,1|S<2>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO){2|N<2>,3|C<3>}	115.2080	0.000	1	115.2080	0.000	1	116.8920	5.672	2	115.1913	11.513	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:2:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,2|H<1>,7|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|C<4>,1|N<2>,6|C<3>}	111.7900	0.000	1	111.7900	0.000	1	111.7900	0.000	1	115.1913	11.513	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	3:4:2:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:Ga[5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:N-2:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(NC[6a])	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H){1|Ga<3>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<4>,2|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(NC[6a]){1|Ga<3>,2|H<1>,5|C<3>}	106.6920	0.000	1	106.6920	0.000	1	106.6920	0.000	1	106.6920	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:2:1:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]O[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	C[5](C[5,5]C[5,6a]C[5]N[5])(O[5]C[5,6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]O[5]O){2|O<1>,2|O<2>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|H<1>,2|O<2>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(O[5]C[5,6a])(O){6|C<3>}	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:2:2:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:S[5]-2:N-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,5|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|H<1>,7|C<3>}	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|C<4>,1|N<2>,4|C<3>}	110.6110	0.000	1	110.6110	0.000	1	110.6110	0.000	1	110.6110	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:S[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)(S[5]C[5]O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO)	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)(S[5]C[5]O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	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](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O){1|C<4>,1|O<1>,4|C<3>}	115.4370	0.000	1	115.4370	0.000	1	115.4370	0.000	1	115.4370	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,5|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|H<1>,7|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO){2|N<2>,3|C<3>}	113.5440	0.000	1	113.5440	0.000	1	113.5440	0.000	1	113.5440	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	3:4:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC3)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(CCC)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC3){6|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(CCC){1|C<4>,1|H<1>,6|C<3>}	116.3870	0.366	2	116.3870	0.134	2	116.3870	0.134	2	116.3870	0.134	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(CC[6a]HH)	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C[6])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(CC[6a]HH){1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C[6])(O){1|H<1>,2|N<2>,3|C<3>,3|C<4>}	114.2670	0.000	1	114.2670	0.000	1	114.2670	0.000	1	114.1505	0.027	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	114.0340	0.000	1	114.0340	0.000	1	114.0340	0.000	1	114.1505	0.027	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|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>}	113.6155	1.914	2	113.6155	3.664	2	113.6155	3.664	2	111.8392	5.741	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,5]C[6a]H)(H)	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,5]C[6a]H)(H){1|C<4>,1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	110.0630	0.969	2	110.0630	0.938	2	110.0630	0.938	2	111.8392	5.741	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:S[5]-4:H-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(N[5]S[5]H)	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(N[5]S[5]H){1|C<4>,2|H<1>,2|O<1>,6|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){6|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C)(C[6a]C[6a]2){1|S<4>,3|H<1>,6|C<3>}	113.8150	0.000	1	113.8150	0.000	1	112.7597	2.425	3	112.7597	2.425	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:S[5]-4:H-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(N[5]S[5]H)	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]C[5])(N[5]S[5]H){2|H<1>,2|O<1>,7|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){6|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){1|S<4>,3|H<1>,8|C<3>}	112.2320	1.783	2	112.2320	3.180	2	112.7597	2.425	3	112.7597	2.425	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	114.1110	0.000	1	114.1110	0.000	1	114.1110	0.000	1	114.1110	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	3:4:4:	4:3:3:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,3|C<4>,5|C<3>}	116.6320	2.654	2	116.6320	7.046	2	116.6320	7.046	2	116.6320	7.046	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:1:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]O[5]HH)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C)(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]O[5]HH)(N[5]C[5]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C)(C[6a]C[6a]2){1|O<2>,5|C<3>,5|H<1>}	115.0920	0.000	1	115.0920	0.000	1	115.5855	0.487	2	115.5855	0.487	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:1:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]O[5]HH)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]O[5]HH)(N[5]C[5]H){1|H<1>,1|O<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){1|O<2>,5|H<1>,7|C<3>}	116.0790	0.000	1	116.0790	0.000	1	115.5855	0.487	2	115.5855	0.487	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:2:	4:2:2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:S[5]-2:N-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N){6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,1|S<2>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|H<1>,1|N<2>,5|C<3>}	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:2:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|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>}	113.6380	0.000	1	113.6380	0.000	1	113.6380	0.000	1	113.6380	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:2:	4:3:3:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C){7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,1|N<2>,7|C<3>}	117.1220	0.000	1	117.1220	0.000	1	117.1220	0.000	1	117.1220	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O){1|N<2>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|O<1>,2|H<1>,4|C<3>}	111.7385	0.544	2	111.7385	0.296	2	111.7385	0.296	2	111.8438	1.477	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:3:	4:3:1:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:N[5]-3:S-1:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S){7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<3>,1|S<1>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S){1|H<1>,1|N<2>,7|C<3>}	111.9490	2.022	2	111.9490	4.090	2	111.9490	4.090	2	111.8438	1.477	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:4:	4:3:2:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:N[5]-3:N-2:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]HH)(C[5]N[5]N)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]N[5]HH)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(NS)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]HH)(C[5]N[5]N){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]N[5]HH){1|N<2>,1|N<3>,4|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(NS){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	115.6260	0.000	1	115.6260	0.000	1	115.6260	0.000	1	115.6260	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]N[5]O){5|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,5|C<3>}	113.3233	1.200	4	113.3233	1.440	4	112.6756	3.177	5	112.6756	3.177	5	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]O[5]CC)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]O[5]CC)(C[5]N[5]O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|H<1>,8|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|O<2>,5|C<3>}	110.0850	0.000	1	110.0850	0.000	1	112.6756	3.177	5	112.6756	3.177	5	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:4:4:	4:3:2:	4:3:2:	C[5]-3:N[5]-3:C[5]-4:C[5]-4:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]C[5]HH)(C[5]N[5]CC)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]N[5])	C[5,5](C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]C[5]HH)(C[5]N[5]CC){6|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<2>,1|N<3>,4|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]N[5]){1|C<4>,1|N<2>,4|H<1>,6|C<3>}	111.2490	0.000	1	111.2490	0.000	1	111.2490	0.000	1	111.2490	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:2:3:	4:4:3:	4:3:1:	C[5]-3:C[5]-4:O[5]-2:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5,6]-3:O-1:	C[5,5](C[5]C[5,6]O)(C[5]C[5]HH)(O[5]C[5,6])(N[5]C[5]C)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)	C[5](C[5,5]C[5]N[5]O[5])(C[5,6]C[5,6]C[6])(O)	C[5,5](C[5]C[5,6]O)(C[5]C[5]HH)(O[5]C[5,6])(N[5]C[5]C){2|C<4>,4|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(C[5,6]C[5,6]C[6])(O){1|C<3>,4|C<4>,4|H<1>}	117.6350	0.000	1	117.6350	0.000	1	117.6350	0.000	1	117.6350	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:1:	4:3:2:	4:3:1:	N[5]-3:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O)	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){1|Cl<1>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	111.8450	0.000	1	110.5677	1.598	3	110.5677	1.598	3	110.5677	1.598	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:1:	4:3:2:	4:3:1:	N[5]-3:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O)	C[5,5](N[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	109.9290	0.865	2	110.5677	1.598	3	110.5677	1.598	3	110.5677	1.598	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:2:	3:4:3:	4:3:1:	N[5]-3:C[5]-4:C[5]-3:O[5]-2:	C[6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5])	N[5](C[6a]C[6,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]O)	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]H)(H)	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[6a]C[6,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]O){2|C<4>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]H)(H){2|C<3>,2|C<4>,3|H<1>}	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:2:	4:3:3:	4:2:1:	N[5]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:N[5]-2:H-1:	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]H)(O[5]C[5])	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O)	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[5])(H)	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]H)(O[5]C[5]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|C<3>,2|C<4>,6|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:2:	4:3:3:	4:3:1:	N[5]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5])	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O)	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]H)(H)	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]C[5]H)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]H)(H){2|C<3>,2|C<4>,3|H<1>}	111.3230	0.102	2	111.3230	0.010	2	111.3230	0.010	2	111.3230	0.010	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:2:	4:3:4:	4:4:1:	N[5]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:O-1:	C[5,5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]C[5]O)(O[5]C[5])	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(O)	C[5,5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]C[5]O)(O[5]C[5]){2|H<1>,3|C<3>,4|C<4>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]CC){1|O<1>,2|H<1>,3|C<3>,5|C<4>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(O){2|C<3>,4|C<4>}	116.2440	0.000	1	116.2440	0.000	1	116.2440	0.000	1	116.2440	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	3:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HH)(N[5]C[5,6a]H)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]HH)(N[5]C[5,6a]H)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){3|H<1>,4|C<3>}	111.9430	0.000	1	111.9430	0.000	1	111.9430	0.000	1	111.9430	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	3:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:N[5]-3:C[5]-3:	C[5,5a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]C[6a]H)(N[5]C[5,5a]S)(C[5]N[5]O)	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]C[6a]H)(N[5]C[5,5a]S)(C[5]N[5]O){1|O<2>,2|H<1>,5|C<3>}	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,1|S<4>,5|C<3>}	111.4960	0.000	1	111.4960	0.000	1	111.4960	0.000	1	111.4960	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:2:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5]H){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<2>,2|H<1>,4|C<3>}	109.8940	0.000	1	109.8940	0.000	1	112.1815	3.092	4	112.1815	3.092	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:2:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]N[5]H){1|P<4>,2|C<3>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,1|P<4>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|N<2>,2|H<1>,4|C<3>}	111.7540	0.000	1	111.7540	0.000	1	112.1815	3.092	4	112.1815	3.092	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:2:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]N[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]N[5]H){1|P<4>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>,1|P<4>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|N<2>,2|H<1>,4|C<3>}	113.5390	0.419	2	113.5390	0.175	2	112.1815	3.092	4	112.1815	3.092	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	112.8700	0.000	1	112.8700	0.000	1	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5a]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5a]H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|O<2>,1|S<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	108.4400	0.000	1	109.6915	3.133	2	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5a]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5a]H)(C[5]N[5]O)(N[5]C[5]H){1|H<1>,1|O<2>,1|S<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]S)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	110.9430	0.000	1	109.6915	3.133	2	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]C[6a]H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6]S)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	109.6150	0.000	1	109.6150	0.000	1	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,2|C<3>,2|O<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>,3|H<1>}	110.3320	0.000	1	110.3320	0.000	1	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	110.3420	0.000	1	110.7200	12.674	3	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|S<1>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	110.9090	5.013	2	110.7200	12.674	3	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|S<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(H){1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,4|C<3>}	111.4800	0.000	1	111.4800	0.000	1	110.6489	4.640	9	110.6489	4.640	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:2:	4:3:1:	C[5,6a]-3:C[5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]N[5]O){1|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,1|O<1>,3|H<1>,6|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>}	111.2947	3.078	3	111.2947	9.476	3	111.2947	9.476	3	111.2947	9.476	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,2|O<1>,3|H<1>,4|C<3>}	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[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,6|C<3>}	110.0400	0.000	1	110.0400	0.000	1	110.0400	0.000	1	111.3586	3.732	7	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,3|H<1>}	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](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|C<2>,4|C<3>}	113.5540	0.191	2	113.5540	0.036	2	112.0318	3.549	5	111.3586	3.732	7	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	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](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	112.8070	0.000	1	111.9160	1.588	2	112.0318	3.549	5	111.3586	3.732	7	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	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](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	111.0250	0.000	1	111.9160	1.588	2	112.0318	3.549	5	111.3586	3.732	7	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|H<1>,4|C<3>}	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](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<2>,6|C<3>}	109.2190	0.000	1	109.2190	0.000	1	112.0318	3.549	5	111.3586	3.732	7	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:N-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]N)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(NC[6a]C)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]N){1|C<4>,1|H<1>,2|C<3>,2|O<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(NC[6a]C){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	109.3110	0.000	1	109.3110	0.000	1	109.3110	0.000	1	111.3586	3.732	7	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(C[5]C[5,6a]O)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(C[5]C[5,6a]O){1|C<4>,1|O<1>,6|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,1|O<1>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,3|C<4>,5|C<3>}	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	112.6225	2.230	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CCHH)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CCHH){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	113.2795	1.510	2	113.2795	2.279	2	113.2795	2.279	2	112.6225	2.230	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:S-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]S)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]S){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|S<4>,2|H<1>,4|C<3>}	110.8070	0.000	1	110.8070	0.000	1	110.8070	0.000	1	112.6225	2.230	4	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	110.5070	0.000	1	110.5070	0.000	1	111.4247	0.787	3	111.1820	0.916	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|S<2>,2|C<4>,3|C<3>}	112.2780	0.000	1	112.2780	0.000	1	111.4247	0.787	3	111.1820	0.916	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,2|C<4>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	111.4890	0.000	1	111.4890	0.000	1	111.4247	0.787	3	111.1820	0.916	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,5|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	112.2450	0.000	1	112.2450	0.000	1	112.2450	0.000	1	111.1820	0.916	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	110.0690	0.000	1	110.0690	0.000	1	110.2865	0.095	2	111.1820	0.916	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	110.5040	0.000	1	110.5040	0.000	1	110.2865	0.095	2	111.1820	0.916	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:2:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:S-4:N[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]N[5]S)	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]N[5]S){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5]){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<2>,1|S<4>,2|H<1>,3|C<3>}	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,5|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>}	113.3100	0.000	1	113.5330	0.099	2	114.0590	0.880	3	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,5|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>}	113.7560	0.000	1	113.5330	0.099	2	114.0590	0.880	3	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO){1|N<3>,1|O<1>,2|H<1>,4|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>}	115.1110	0.000	1	115.1110	0.000	1	114.0590	0.880	3	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	112.8000	0.000	1	112.8000	0.000	1	115.1525	11.069	2	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5]C[6a]C[5])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5]C[6a]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,5|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,5|C<3>}	117.5050	0.000	1	117.5050	0.000	1	115.1525	11.069	2	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	112.4645	1.723	2	112.4645	2.969	2	112.2130	1.674	3	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<2>,1|S<2>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	111.7100	0.000	1	111.7100	0.000	1	112.2130	1.674	3	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[5]N[5]O){1|C<4>,1|S<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,1|S<4>,3|H<1>,7|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<3>,4|C<3>}	112.6390	0.000	1	112.6390	0.000	1	112.6390	0.000	1	113.5289	3.535	9	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:4:3:	4:3:2:	4:2:1:	N[5]-3:C[5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:O[5]-2:O-1:	C[5,5](N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|O<1>,1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	111.3290	0.000	1	111.3290	0.000	1	111.3290	0.000	1	111.3290	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:3:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(C[5]C[5]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]C)(H)	C[5,5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(C[5]C[5]H)(H){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]C)(H){1|N<3>,5|C<3>}	113.5845	2.153	2	113.5845	4.636	2	113.5845	4.636	2	112.4913	5.903	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:3:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	N[5,6]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]N[5,6]C)(C[5]N[5]O)(H)	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O)	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]N[5,6]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,3|C<3>}	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	110.3050	0.000	1	110.3050	0.000	1	110.3050	0.000	1	112.4913	5.903	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:3:	4:3:3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H){2|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|N<3>,2|H<1>,3|C<3>}	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:3:3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CH3)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[5]C[5]C)(H){1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CH3){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CN[6]O){1|C<4>,2|C<3>,3|H<1>}	116.0470	0.358	2	116.0470	0.128	2	116.0470	0.128	2	116.0470	0.128	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:3:4:	C[3x5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(C[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]C[5]H)(CH3)	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]H)(CH3)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(C[5]C[5]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]C[5]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	C[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]H)(CH3){1|O<2>,2|C<3>,3|C<4>}	114.3320	0.000	1	114.3320	0.000	1	114.3320	0.000	1	114.3320	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:3:	3:4:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	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[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(O){1|C<4>,2|H<1>,4|C<3>}	113.3730	0.000	1	113.3730	0.000	1	113.3730	0.000	1	113.3730	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:3:	4:3:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(CCO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]C[5]C)(H){1|C<3>,1|N<3>,3|H<1>}	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[5,5]C[5,5]N[5]H)(C[5]C[5]H)(H){1|N<3>,2|H<1>,3|C<3>}	113.2960	0.000	1	113.2960	0.000	1	113.2960	0.000	1	113.4200	0.031	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:3:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[3,5]C[6a]O[5])(N[5]C[6a]C[5])(C[5]C[5]H)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]O)(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]H)(H)	C[5,5](C[5,5]C[3,5]C[6a]O[5])(N[5]C[6a]C[5])(C[5]C[5]H)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]O)(C[6a]C[6a]2){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]H)(H){1|C<4>,3|C<3>}	113.5440	0.000	1	113.5440	0.000	1	113.5440	0.000	1	113.4200	0.031	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:3:	4:4:2:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:O-2:	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]O)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC)	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]O)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	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](C[5,5]C[5,5]N[5]H)(C[5]O[5]CH)(OC){1|H<1>,1|N<3>,2|C<3>}	111.6840	0.000	1	111.6840	0.000	1	111.6840	0.000	1	111.6840	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:3:1:	C[5,5,6]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5,5]C[5,5,6]N[5]H)(N[5]C[5,6]C)(O)	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]N[5]O)(N[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5,5]C[5,5,6]N[5]H)(N[5]C[5,6]C)(O){1|H<1>,2|C<4>,3|C<3>}	108.3780	0.000	1	108.3780	0.000	1	108.3780	0.000	1	108.3780	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:4:1:	4:3:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:S[5]-4:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]S[5]H)(H)	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5])(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]S[5]H)(H){2|C<3>,2|O<1>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5])(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	115.0580	0.000	1	115.0580	0.000	1	115.0580	0.000	1	115.0580	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:4:3:	3:4:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(O){2|C<4>,2|H<1>,3|C<3>}	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]C)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H){1|I<1>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,1|I<1>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]C)(O){2|C<3>,2|C<4>,2|H<1>}	115.8460	0.000	1	115.8460	0.000	1	115.8460	0.000	1	114.7490	2.407	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5,6]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]C[5,6]C[6a])(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O)	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]C[5,6]C[6a])(C[5]N[5]O)(H){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	113.6520	0.000	1	113.6520	0.000	1	113.6520	0.000	1	114.7490	2.407	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:1:	4:4:3:	4:4:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H){1|C<4>,7|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(O){1|C<3>,2|C<4>,3|H<1>}	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:2:	3:4:2:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:O-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH)	C[5](C[5,5]C[5,5]N[5]O)(N[5]C[6a]C[5])(O)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH){1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]O)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,4|C<3>}	105.8760	0.730	3	105.8760	0.533	3	105.8760	0.533	3	105.8760	0.533	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:2:	4:3:1:	3:4:1:	C[5,5]-4:C[5]-3:N[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(N[5]C[5]H)(OH)	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]O)(O)	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(N[5]C[5]H)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]O)(O){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	111.1580	0.000	1	111.1580	0.000	1	111.1580	0.000	1	111.1580	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:2:	4:3:4:	4:2:3:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O[5]-2:C-3:	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5])	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH)	C[5](C[5,5]C[5]N[5]S[5])(O[5]C[5])(CC[6a]C)	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH){1|O<2>,2|C<4>,4|C<3>}	C[5](C[5,5]C[5]N[5]S[5])(O[5]C[5])(CC[6a]C){1|O<1>,2|C<3>,3|C<4>}	110.0040	0.000	1	110.0040	0.000	1	110.0040	0.000	1	110.0040	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	3:4:4:	3:4:1:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[6a]N[5]H)(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5]C[6a]N[5])(C[5,5]C[5]3)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[6a]N[5]H)(C[5]C[5,6a]O)2(N[5]C[5]C){5|C<3>}	N[5](C[5]C[6a]N[5])(C[5,5]C[5]3)(CC[6a]HH){1|H<1>,2|O<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|C<4>,1|N<2>,1|O<1>,2|H<1>,4|C<3>}	113.2620	0.433	2	113.2620	0.187	2	113.2620	0.187	2	113.2620	0.187	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:2:1:	3:4:1:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:N[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2(N[5]N[5]H)	N[5](C[5,5]C[5]3)(N[5]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2(N[5]N[5]H){1|P<4>,4|C<3>}	N[5](C[5,5]C[5]3)(N[5]C[5])(H){1|H<1>,1|P<4>,2|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	114.2725	0.551	2	114.2725	0.303	2	114.2725	0.303	2	114.2725	0.303	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:1:	3:4:3:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO){1|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(H){1|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CC[6a]H){3|H<1>,4|C<3>}	114.0740	0.000	1	114.0740	0.000	1	114.0740	0.000	1	114.0740	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:1:	4:2:1:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(H)	C[5](C[5,5]C[5,5]N[5]C)(O[5]C[5])(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]C[5,5]N[5]C)(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>}	111.1740	0.000	1	111.1740	0.000	1	111.1740	0.000	1	111.1740	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[5]-3:C[6a]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]O)(H)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]O)(H){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,3|H<1>,5|C<3>}	107.8260	0.000	1	107.8260	0.000	1	107.8260	0.000	1	109.5523	2.598	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,6]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]S)(H)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H){1|H<1>,1|N<3>,1|S<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]S)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	110.4155	0.852	2	110.4155	0.726	2	110.4155	0.726	2	109.5523	2.598	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(O[5]N[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O){1|Br<1>,6|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,1|N<2>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(O[5]N[5])(O){1|H<1>,1|N<2>,4|C<3>}	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:3:2:	C[5]-4:C[5]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]O[5])	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O){1|Br<1>,6|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,1|N<2>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	117.8270	0.000	1	117.8270	0.000	1	117.8270	0.000	1	117.8270	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:3:	4:3:1:	C[5,5]-4:C[5,6a]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]S)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,1|S<1>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]S){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|N<3>,6|C<3>}	109.9540	0.000	1	109.9540	0.000	1	109.9540	0.000	1	109.9540	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:1:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(H){1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	109.0795	0.845	2	109.0795	0.714	2	109.0795	0.714	2	109.8137	1.974	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:1:	4:3:1:	C[5,6]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]C[6a]H)(H)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]C[6a]H)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	111.2820	0.000	1	111.2820	0.000	1	111.2820	0.000	1	109.8137	1.974	3	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:2:1:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO)	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C){1|C<4>,5|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){2|C<3>,2|C<4>,4|H<1>}	111.4320	0.000	1	111.4320	0.000	1	111.4320	0.000	1	111.4320	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[3x5]-4:C[6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO)	C[5](C[5,5]C[3x5]C[6a]N[5])(N[5]C[5,5]C[6])(O)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,4|C<3>,7|H<1>}	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[3x5]C[6a]N[5])(N[5]C[5,5]C[6])(O){1|N<3>,2|H<1>,4|C<3>,4|C<4>}	108.6600	0.000	1	108.6600	0.000	1	108.6600	0.000	1	110.9450	1.866	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,5|C<3>}	111.0170	0.553	2	111.0170	0.306	2	111.0170	0.306	2	110.9450	1.866	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[5,5]-4:C[5,6a]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,1|O<1>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,5|C<3>}	112.6970	0.000	1	112.6970	0.000	1	112.6970	0.000	1	110.9450	1.866	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[5,6]-4:C[5,6a]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[5,6]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	110.5700	0.000	1	110.5700	0.000	1	110.5700	0.000	1	110.9450	1.866	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]N)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]N)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>}	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	110.9450	1.866	6	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:3:2:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:N-2:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]N)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5](C[5,5]C[5]2N[5])(C[5]N[5]O)(NH)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]N)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5]2N[5])(C[5]N[5]O)(NH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	113.9830	0.000	1	113.9830	0.000	1	113.9830	0.000	1	113.9830	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:4:3:	4:3:2:	4:4:1:	C[5]-4:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5,5]-4:O-1:	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5,5]HH)(C[5]C[5,5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5,5]HH)(C[5]C[5,5]O){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2N[5])(O){1|N<2>,2|N<3>,4|C<3>,5|H<1>}	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	3:4:4:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]S)	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO)	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O)	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]S){1|O<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O){1|O<1>,1|S<4>,4|C<3>,4|H<1>}	109.6780	0.000	1	109.6780	0.000	1	109.6780	0.000	1	111.7260	8.389	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	3:4:4:	4:3:1:	C[5]-4:C[5]-4:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[5]C[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CH3)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[5]C[5]O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(CH3){1|O<1>,4|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(O){1|C<4>,3|H<1>,4|C<3>}	113.7740	0.000	1	113.7740	0.000	1	113.7740	0.000	1	111.7260	8.389	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:2:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:O-1:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[5]HH)2(C[5]O[5]O)(N[5]C[5]O)	N[5](C[5,5]C[5]3)(C[5]C[5]H)(O)	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[5]HH)2(C[5]O[5]O)(N[5]C[5]O){5|H<1>}	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](C[5,5]C[5]2N[5])(O[5]C[5])(O){1|C<3>,1|C<4>,1|O<1>,6|H<1>}	107.8830	0.000	1	107.8830	0.000	1	107.8830	0.000	1	107.8830	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:3:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5](C[5]C[5]HH)2(C[5]C[5]2)(N[5]C[5]H)	N[5](C[5,5]C[5]3)(C[5]C[5]O)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]N[5])(C[5]C[5]H)	C[5,5](C[5]C[5]HH)2(C[5]C[5]2)(N[5]C[5]H){1|C<3>,1|N<3>,1|O<1>,5|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]O)(H){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]N[5])(C[5]C[5]H){1|C<3>,1|N<2>,1|N<3>,2|C<4>,8|H<1>}	108.5210	0.000	1	108.5210	0.000	1	108.5210	0.000	1	108.5210	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:1:	4:2:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[5,5]-4:H-1:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[5,5]CH)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]H)	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H)	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[5,5]CH)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]H){3|C<3>,3|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){1|C<3>,2|C<4>,6|H<1>}	109.2490	0.000	1	109.2490	0.000	1	109.2490	0.000	1	109.2490	0.000	1	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:3:	4:2:1:	C[5,5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO)	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]C[5,5])(O)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(C[5]O[5]O)(N[5]C[5]C){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]C[5,5])(O){1|O<2>,1|S<2>,2|C<3>,2|C<4>,3|H<1>}	111.8040	0.000	1	111.8040	0.000	1	111.3840	0.353	2	111.3840	0.353	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:3:	4:2:1:	C[5,5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO)	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]N[5,5])(O)	C[5,5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]C){1|O<2>,2|C<4>,5|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO){1|C<4>,1|N<3>,1|O<1>,1|O<2>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]N[5,5])(O){1|C<3>,3|H<1>,4|C<4>}	110.9640	0.000	1	110.9640	0.000	1	111.3840	0.353	2	111.3840	0.353	2	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:3:	4:3:4:	C[5,5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(C[5]C[5]C)(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH)	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(C[5]C[5]C)(N[5]C[5]C){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	114.1370	0.024	4	114.1370	0.001	4	114.1370	0.001	4	114.0782	0.018	5	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:3:	4:3:4:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5]C[5]HH)2(C[5]C[5]C)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CCHH)	C[5,5](C[5]C[5]HH)2(C[5]C[5]C)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CCHH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	113.8430	0.000	1	113.8430	0.000	1	113.8430	0.000	1	114.0782	0.018	5	112.6970	7.053	185	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[6,6a]-3:C[5,6]-4:N[5,6,6]-3:C[5]-3:	C[5,6,6]-4:C[5,6]-4:C[5,6]-3:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6,6]C[5,6]2)(C[5]C[5]H)	N[5,6,6](C[5,6,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5])	C[5](C[5,6,6]N[5,6,6]C[6,6a]C[5,6])(C[5]C[5]H)(H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6,6]C[5,6]2)(C[5]C[5]H){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	N[5,6,6](C[5,6,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]){2|C<4>,3|C<3>,8|H<1>}	C[5](C[5,6,6]N[5,6,6]C[6,6a]C[5,6])(C[5]C[5]H)(H){2|C<4>,3|C<3>,3|H<1>}	108.9970	0.000	1	108.9970	0.000	1	108.9970	0.000	1	108.9970	0.000	1	108.9970	0.000	1	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	3:3:4:	3:4:3:	N[5,6]-3:C[5]-3:C[5]-4:H-1:	C[6,6a]-3:C[5,6]-3:C[5]-4:	N[5,6a]-3:C[5]-4:C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5,6a]C[5])(C[5]S[5]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]S[5])(C[5]C[5]2H)	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5,6]C[5]H)(C[5]S[5]H)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5,6a]C[5])(C[5]S[5]HH)(H){1|H<1>,1|S<2>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]S[5])(C[5]C[5]2H){1|N<3>,4|C<3>,4|H<1>}	C[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5,6]C[5]H)(C[5]S[5]H){1|S<2>,2|H<1>,5|C<3>}	108.2270	1.263	2	108.2270	1.595	2	108.2270	1.595	2	108.2270	1.595	2	108.2270	1.595	2	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	3:4:3:	C[5,6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:B[5]-3:C-4:	C[5,6a]-3:C[5]-4:N[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5])(N[5]B[5]C)(H)	N[5](C[5]C[5,6a]C[5]H)(B[5]C[5,6a]C[6a])(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5]H)(N[5]B[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5])(N[5]B[5]C)(H){1|B<4>,1|C<4>,1|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[5]H)(B[5]C[5,6a]C[6a])(CC[6a]HH){1|N<3>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5]H)(N[5]B[5]C){1|B<3>,1|C<4>,1|H<1>,6|C<3>}	113.9490	0.000	1	113.9490	0.000	1	113.9490	0.000	1	114.7290	2.703	3	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	3:4:3:	C[5]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5]C)2(H)	N[5](C[5]C[5]N[5]H)(C[5]C[5]C)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2H)(C[5]C[5]H)	C[5](C[5]C[5,6a]C[5])(N[5]C[5]C)2(H){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5]N[5]H)(C[5]C[5]C)(CH3){2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2H)(C[5]C[5]H){2|C<4>,2|H<1>,4|C<3>}	115.1190	2.120	2	115.1190	4.494	2	115.1190	4.494	2	114.7290	2.703	3	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:4:	C[5,6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O)	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]C)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]C[5]2)(H){1|C<2>,1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]C)(CH3){1|C<4>,3|C<3>}	114.3180	0.000	1	114.3180	0.000	1	114.3180	0.000	1	114.3180	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:4:3:	C[5,6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O)	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]C[5]2)(H){1|C<2>,1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]N[5]H)(C[5]C[5,6a]CH)(CCC){1|C<4>,3|C<3>}	113.8320	0.000	1	113.8320	0.000	1	113.8320	0.000	1	113.8320	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:2:	C[5,6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:N[5]-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO)	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(CCHH)	C[5](C[5]C[5,6a]N[5]C)(C[5]C[5,6a]H)(N[5]C[5,6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(CCHH){1|N<2>,3|C<3>}	C[5](C[5]C[5,6a]N[5]C)(C[5]C[5,6a]H)(N[5]C[5,6a]){1|C<4>,5|C<3>}	111.1730	0.000	1	111.1730	0.000	1	111.1730	0.000	1	111.1730	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:4:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-4:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]C[5])(C[5]N[5]O)(CHHO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]C[5]HH)	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]C[5])(C[5]N[5]O)(CHHO){2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]C[5]HH){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>}	114.7340	0.000	1	114.7340	0.000	1	114.7340	0.000	1	114.7340	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:3:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]2)(CC[6a]CH)	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5]H)2	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]2)(CC[6a]CH){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5]H)2{1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O){4|C<3>}	110.8440	0.000	1	110.8440	0.000	1	110.8440	0.000	1	110.8440	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	3:3:4:	3:4:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-4:	N[5,6]-3:C[5]-4:O-1:	C[5](C[5]C[5,5,6]HH)(C[5]N[5,6]O)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,6]O)(N[5]C[5]2)(H){1|C<4>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]N[5]H)(O){1|C<4>,2|H<1>,5|C<3>}	113.6250	0.000	1	113.6250	0.000	1	112.9325	0.959	2	112.9133	0.591	4	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	3:3:4:	3:4:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-4:	N[5,6]-3:C[5]-4:O-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(N[5]C[5]2)(H){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(O){2|C<4>,3|C<3>,4|H<1>}	112.2400	0.000	1	112.2400	0.000	1	112.9325	0.959	2	112.9133	0.591	4	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	3:3:4:	3:4:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-4:	N[5]-3:C[5]-4:O-1:	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	C[5](N[5]C[5,6]C[6a])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(N[5]C[5]2)(H){2|C<4>,2|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6]C[6a])(C[5]C[5]N[5]H)(O){2|C<4>,2|H<1>,4|C<3>}	112.8940	0.901	2	112.8940	0.812	2	112.8940	0.812	2	112.9133	0.591	4	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	3:3:4:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-4:O[5]-2:O-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	C[5](C[5]C[5]N[5]H)(O[5]C[5])(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]2)(H){2|C<3>,3|O<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5]N[5]H)(O[5]C[5])(O){1|O<1>,2|C<3>,2|H<1>}	109.9590	0.000	1	109.9590	0.000	1	109.9590	0.000	1	110.4765	0.536	2	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	3:3:4:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-4:S[5]-2:O-1:	C[5](C[5]C[5]HH)(C[5]S[5]O)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	C[5](C[5]C[5]N[5]H)(S[5]C[5])(O)	C[5](C[5]C[5]HH)(C[5]S[5]O)(N[5]C[5]2)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]N[5]H)(S[5]C[5])(O){2|C<3>,4|H<1>}	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	110.4765	0.536	2	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]H)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(N[5]C[5]2)(H){1|H<1>,2|C<3>,3|O<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){3|H<1>,4|C<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	112.5130	0.000	1	112.5130	0.000	1	112.5130	0.000	1	111.5890	1.708	2	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(H)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|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>}	110.6650	0.000	1	110.6650	0.000	1	110.6650	0.000	1	111.5890	1.708	2	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:3:3:	4:4:3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:C[5]-3:	C[5](C[5,5]N[5,5a]C[5,5]H)(C[5]C[5]2)(N[5]N[5]C)(H)	N[5](C[5]C[5,5]C[5]H)(N[5]C[5,5]C)(COO)	C[5](C[5]C[5,5]N[5]H)(C[5]C[5]HO)(C[5]C[5]C)	C[5](C[5,5]N[5,5a]C[5,5]H)(C[5]C[5]2)(N[5]N[5]C)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,4|C<4>}	N[5](C[5]C[5,5]C[5]H)(N[5]C[5,5]C)(COO){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]N[5]H)(C[5]C[5]HO)(C[5]C[5]C){1|C<3>,1|C<4>,2|N<3>,5|H<1>}	111.8140	0.000	1	111.8140	0.000	1	111.8140	0.000	1	111.8140	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:N[5]-3:	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)2	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H){2|C<4>,2|O<1>,4|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O){2|N<3>,4|H<1>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)2{1|C<3>,2|H<1>,6|C<4>}	111.9855	0.392	2	111.9855	0.154	2	112.1320	0.141	3	112.1320	0.141	3	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:N[5]-3:	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)2	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H){2|C<4>,2|O<1>,4|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){2|N<3>,4|H<1>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)2{1|C<3>,2|H<1>,6|C<4>}	112.4250	0.000	1	112.4250	0.000	1	112.1320	0.141	3	112.1320	0.141	3	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:4:3:	4:4:3:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:	C[5](C[5]C[5]HH)(C[5]C[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(C[5]N[5]H)	C[5](C[5]C[5]HH)(C[5]C[5]2)(N[5]C[5]C)(H){1|C<4>,1|N<3>,7|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(C[5]N[5]H){2|C<3>,2|C<4>,4|H<1>}	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:3:	3:3:4:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[5]-4:	C[5]-4:N[5]-2:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2C)	C[5](C[5]C[5]N[5]C)(N[5]C[5])(H)	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO){1|H<1>,2|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2C){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]N[5]C)(N[5]C[5])(H){3|C<3>,3|H<1>}	112.8030	0.000	1	112.8030	0.000	1	112.8030	0.000	1	112.8030	0.000	1	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:4:	4:4:3:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2C)(C[5]O[5]O)	C[5](C[5]C[5]N[5]C)(N[5]C[5]C)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(CC[6a]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2C)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]C[5]N[5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,4|H<1>}	108.7560	1.338	2	108.7560	1.790	2	108.7560	1.790	2	108.7560	1.790	2	112.3412	3.478	24	112.6607	7.780	227
474	542	818	0:SP3_SP2_SP3	C[3x5,6]	N[5,5]	C[5,6]	4:3:3:2:	4:4:4:	4:4:1:	C[3x5,6]-4:C[5,6]-3:N[5,5]-3:O[5]-2:	C[3x5,6]-4:C[5]-4:S[5]-4:	C[3x5,6]-4:C[5,5,6]-4:O-1:	C[3x5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]O)(N[5,5]C[5]S[5])(O[5]C[5])	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO)	C[5,6](C[3x5,6]C[3x5,6]N[5,5]O[5])(C[5,5,6]C[5,5]C[5,6]H)(O)	C[3x5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]O)(N[5,5]C[5]S[5])(O[5]C[5]){2|O<1>,3|C<4>,9|H<1>}	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[3x5,6]C[3x5,6]N[5,5]O[5])(C[5,5,6]C[5,5]C[5,6]H)(O){1|S<4>,2|H<1>,6|C<4>}	115.7450	0.000	1	115.7450	0.000	1	115.7450	0.000	1	115.7450	0.000	1	115.7450	0.000	1	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5,6]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[3x5,6]-4:C[5,5,6]-4:C[5]-3:N[5]-3:	C[3x5,6]-4:C[5]-4:C-4:	C[3x5,6]-4:C[5,6a]-3:O-1:	C[3x5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6a]O)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[3x5,6]C[3x5,6]C[5,5,6]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6a]O)(C[5]C[5,6a]O)(N[5]C[5]C){1|O<1>,1|S<2>,3|C<3>,6|H<1>}	N[5](C[3x5,6]C[3x5,6]C[5,5,6]C[5])(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[3x5,6]C[3x5,6]C[5,5,6]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>,5|C<4>}	115.8670	0.000	1	115.8670	0.000	1	115.8670	0.000	1	115.8670	0.000	1	115.8670	0.000	1	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	3:4:4:3:	3:4:3:	4:4:1:	N[5,5]-3:C[5,5]-4:C[5]-4:C[5]-3:	C[5,6a]-3:C[3x5]-4:C[5]-3:	C[3x5]-4:C[5]-4:O-1:	C[3x5](N[5,5]C[5,6a]C[5])(C[5,5]C[5]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O)	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	C[3x5](N[5,5]C[5,6a]C[5])(C[5,5]C[5]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]O){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|N<3>,3|C<3>,5|H<1>}	107.5290	0.000	1	107.3585	0.058	2	107.3585	0.058	2	107.3585	0.058	2	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	3:4:4:3:	3:4:3:	4:4:1:	N[5,5]-3:C[5,5]-4:C[5]-4:C[5]-3:	C[5,6a]-3:C[3x5]-4:C[5]-3:	C[3x5]-4:C[5]-4:O-1:	C[3x5](N[5,5]C[5,6a]C[5])(C[5,5]C[5]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O)	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	C[3x5](N[5,5]C[5,6a]C[5])(C[5,5]C[5]N[5]H)(C[5]C[5,6a]HH)(C[5]C[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	107.1880	0.000	1	107.3585	0.058	2	107.3585	0.058	2	107.3585	0.058	2	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	4:3:4:3:	3:4:3:	4:4:1:	C[5,5]-4:N[5,5]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[3x5]-4:C[5]-3:	C[3x5]-4:C[5,5]-4:O-1:	C[3x5](C[5,5]C[5,5]N[5]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,5]O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O)	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5,5]C[5,6a]C[5,5]H)(O)	C[3x5](C[5,5]C[5,5]N[5]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,5]O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5,5]C[5,6a]C[5,5]H)(O){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	105.8750	0.000	1	105.8750	0.000	1	105.8750	0.000	1	105.8750	0.000	1	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	4:3:4:3:	4:4:3:	4:2:1:	C[5,5]-4:N[5,5]-3:C[5]-4:C[5]-3:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5]-4:O[5]-2:O-1:	C[3x5](C[5,5]C[5]2O)(N[5,5]C[5]2)(C[5]O[5]HH)(C[5]O[5]O)	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)	C[5](C[3x5]C[5,5]N[5,5]C[5])(O[5]C[5])(O)	C[3x5](C[5,5]C[5]2O)(N[5,5]C[5]2)(C[5]O[5]HH)(C[5]O[5]O){1|O<1>,2|C<4>,4|H<1>}	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O){1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C[5](C[3x5]C[5,5]N[5,5]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	115.0260	0.000	1	115.0260	0.000	1	115.0260	0.000	1	115.0260	0.000	1	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	4:3:4:3:	4:4:4:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5,5]-4:C[5]-3:	C[3x5]-4:C[5,5]-4:C[5]-4:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](C[5,5]C[5,6a]O[5]O)(N[5,5]C[5,5]C[5])(C[5,5]C[5]2C)(C[5]C[5,6a]O)	N[5,5](C[3x5]C[5,5]2C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[3x5]C[5,5]2N[5,5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](C[5,5]C[5,6a]O[5]O)(N[5,5]C[5,5]C[5])(C[5,5]C[5]2C)(C[5]C[5,6a]O){2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[3x5]C[5,5]2C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<2>,1|C<4>,1|O<1>,2|C<3>,2|O<2>,6|H<1>}	C[5](C[3x5]C[5,5]2N[5,5])(C[5,6a]C[5,6a]C[6a])(O){1|C<2>,1|H<1>,2|C<3>,2|O<2>,4|C<4>}	116.6110	0.000	1	117.1333	0.208	3	117.1333	0.208	3	117.1333	0.208	3	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	4:3:4:3:	4:4:4:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5,5]-4:C[5]-3:	C[3x5]-4:C[5,5]-4:C[5]-4:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](C[5,5]C[5,6a]O[5]O)(N[5,5]C[5,5]C[5])(C[5,5]C[5]2C)(C[5]C[5,6a]O)	N[5,5](C[3x5]C[5,5]2C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[3x5]C[5,5]2N[5,5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](C[5,5]C[5,6a]O[5]O)(N[5,5]C[5,5]C[5])(C[5,5]C[5]2C)(C[5]C[5,6a]O){2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[3x5]C[5,5]2C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|O<2>,3|C<3>,6|H<1>}	C[5](C[3x5]C[5,5]2N[5,5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,2|O<2>,3|C<3>,4|C<4>}	117.3945	0.080	2	117.1333	0.208	3	117.1333	0.208	3	117.1333	0.208	3	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5]-4:N[5,5]-3:C[5]-3:	C[3x5]-4:C[5,5]-4:C[5]-4:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]C[5,6]O)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)	N[5,5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[3x5]C[5,5,6]C[5,5]N[5,5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]C[5,6]O)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O){1|N<3>,1|O<1>,3|C<3>,3|C<4>,7|H<1>}	N[5,5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,1|O<2>,2|C<4>,4|C<3>,5|H<1>}	C[5](C[3x5]C[5,5,6]C[5,5]N[5,5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>,5|C<4>}	114.7010	0.417	3	114.7010	0.174	3	114.9210	0.309	4	114.9210	0.309	4	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5,5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5]-4:N[5,5]-3:C[5]-3:	C[3x5]-4:C[5,5]-4:C[5]-4:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]N[5,6]O)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)	N[5,5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[3x5]C[5,5,6]C[5,5]N[5,5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]N[5,6]O)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O){1|O<1>,3|C<4>,4|C<3>,6|H<1>}	N[5,5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|C<3>,5|H<1>}	C[5](C[3x5]C[5,5,6]C[5,5]N[5,5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|N<3>,1|O<2>,3|C<3>,4|C<4>}	115.5810	0.000	1	115.5810	0.000	1	114.9210	0.309	4	114.9210	0.309	4	113.3365	18.469	11	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:3:3:2:	4:3:4:	4:3:3:	C[3x5]-4:C[5]-3:N[5]-3:O[5]-2:	C[3x5]-4:C[5,6a]-3:C-4:	C[3x5]-4:C[5]-3:C[6a]-3:	C[3x5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5])(N[5]C[5,6a]C)(O[5]C[5])	N[5](C[3x5]C[3x5]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CH3)	C[5](C[3x5]C[3x5]N[5]O[5])(C[5]C[5,5]H)(C[6a]C[6a]2)	C[3x5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5])(N[5]C[5,6a]C)(O[5]C[5]){5|H<1>,6|C<3>}	N[5](C[3x5]C[3x5]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CH3){1|H<1>,3|C<4>,4|C<3>}	C[5](C[3x5]C[3x5]N[5]O[5])(C[5]C[5,5]H)(C[6a]C[6a]2){2|H<1>,3|C<4>,6|C<3>}	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:3:3:3:	4:3:1:	4:3:3:	C[3x5]-4:C[5]-3:N[5]-3:N[5]-3:	C[3x5]-4:C[5,6a]-3:H-1:	C[3x5]-4:C[6a]-3:C[5]-3:	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)	N[5](C[3x5]C[3x5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(H)	C[5](C[3x5]C[3x5]N[5]2)(C[6a]C[6a]2)(C[5]C[5]C)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S){1|C<4>,4|C<3>,6|H<1>}	N[5](C[3x5]C[3x5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|S<4>,3|C<4>,4|C<3>}	C[5](C[3x5]C[3x5]N[5]2)(C[6a]C[6a]2)(C[5]C[5]C){1|S<4>,2|C<4>,4|C<3>,5|H<1>}	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:3:	C[3x5]-4:C[5]-3:N[5]-3:N[5]-3:	C[3x5]-4:C[5]-4:S-4:	C[3x5]-4:C[6a]-3:C[5]-3:	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[3x5]C[3x5]N[5]2)(C[6a]C[6a]2)(C[5]C[5]C)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S){1|C<4>,4|C<3>,6|H<1>}	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[5](C[3x5]C[3x5]N[5]2)(C[6a]C[6a]2)(C[5]C[5]C){1|S<4>,2|C<4>,4|C<3>,5|H<1>}	113.0290	0.000	1	113.0290	0.000	1	113.0290	0.000	1	113.0290	0.000	1	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:4:3:3:	4:4:1:	4:3:1:	C[5,5,6]-4:C[5,5]-4:C[5]-3:N[5]-3:	C[3x5]-4:C[5]-4:H-1:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6a]O)(N[5]C[5]H)	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[6a]C[5]H)(H)	C[5](C[3x5]C[5,5,6]C[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6a]O)(N[5]C[5]H){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,6|C<3>}	C[5](C[3x5]C[5,5,6]C[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	111.3175	1.040	2	111.3175	1.082	2	111.3175	1.082	2	111.3175	1.082	2	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:4:3:3:	4:4:4:	3:4:1:	C[5,5]-4:C[5,5]-4:C[5]-3:N[5]-3:	C[3x5]-4:C[5]-4:C-4:	C[5,6a]-3:C[3x5]-4:O-1:	C[3x5](C[5,5]C[5,6a]O[5]O)(C[5,5]C[5]2C)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2N[5])(O)	C[3x5](C[5,5]C[5,6a]O[5]O)(C[5,5]C[5]2C)(C[5]C[5,6a]O)(N[5]C[5]C){1|C<4>,2|C<3>,5|H<1>}	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,2|H<1>,2|O<2>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2N[5])(O){1|H<1>,2|O<2>,3|C<3>,4|C<4>}	116.8500	0.000	1	116.6657	0.571	3	116.6657	0.571	3	116.6657	0.571	3	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:4:3:3:	4:4:4:	3:4:1:	C[5,5]-4:C[5,5]-4:C[5]-3:N[5]-3:	C[3x5]-4:C[5]-4:C-4:	C[5,6a]-3:C[3x5]-4:O-1:	C[3x5](C[5,5]C[5,6a]O[5]O)(C[5,5]C[5]2C)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2N[5])(O)	C[3x5](C[5,5]C[5,6a]O[5]O)(C[5,5]C[5]2C)(C[5]C[5,6a]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,2|H<1>,2|O<2>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2N[5])(O){1|H<1>,2|O<2>,3|C<3>,4|C<4>}	116.5735	1.044	2	116.6657	0.571	3	116.6657	0.571	3	116.6657	0.571	3	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5]-4:C[5]-3:N[5]-3:	C[3x5]-4:C[5]-4:C-4:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[3x5]C[5,5,6]C[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,2|C<3>,7|H<1>}	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[3x5]C[5,5,6]C[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>,5|C<4>}	113.9900	0.581	2	113.9900	0.338	2	114.1564	0.298	5	114.1564	0.298	5	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[3x5]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5]-4:C[5]-3:N[5]-3:	C[3x5]-4:C[5]-4:C-4:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[3x5]C[5,5,6]C[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5]C[5,6a]N[5,6]O)(C[5]C[5,6a]O)(N[5]C[5]C){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C[5](C[3x5]C[5,5,6]C[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|N<3>,1|O<2>,3|C<3>,4|C<4>}	114.2673	0.618	3	114.2673	0.382	3	114.1564	0.298	5	114.1564	0.298	5	114.1222	3.368	13	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	C[5,6]	4:3:3:2:	4:4:4:	4:4:1:	C[3x5,6]-4:C[5,6]-3:N[5,6]-3:O[6]-2:	C[5,5,6,6]-4:C[6]-4:S[5]-4:	C[5,5,6,6]-4:C[5,5,6]-4:O-1:	C[5,5,6,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]O)(N[5,6]C[6]S[5])(O[6]C[6])	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO)	C[5,6](C[5,5,6,6]C[3x5,6]N[5,6]O[6])(C[5,5,6]C[5,5]C[5,6]H)(O)	C[5,5,6,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]O)(N[5,6]C[6]S[5])(O[6]C[6]){2|O<1>,4|C<4>,9|H<1>}	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO){1|O<1>,4|C<4>,4|H<1>}	C[5,6](C[5,5,6,6]C[3x5,6]N[5,6]O[6])(C[5,5,6]C[5,5]C[5,6]H)(O){1|S<4>,2|H<1>,6|C<4>}	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5]	3:4:3:3:	4:4:4:	4:2:1:	C[6,6a]-3:C[5,5,6]-4:N[5,6]-3:C[5]-3:	C[5,5,6]-4:C[5,6]-4:C[6]-4:	C[5,5,6]-4:O[5]-2:O-1:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(N[5,6]C[5,6]C[6])(C[5]O[5]O)	N[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[5](C[5,5,6]C[5,5,6]C[6,6a]N[5,6])(O[5]C[5])(O)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(N[5,6]C[5,6]C[6])(C[5]O[5]O){1|N<3>,1|O<1>,2|C<4>,3|C<3>,7|H<1>}	N[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C[5](C[5,5,6]C[5,5,6]C[6,6a]N[5,6])(O[5]C[5])(O){1|H<1>,3|C<4>,4|C<3>}	114.3410	0.000	1	114.3410	0.000	1	114.3410	0.000	1	114.3410	0.000	1	114.3410	0.000	1	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5,6]	N[5]	C[5,6]	3:4:3:3:	4:3:4:	4:3:2:	C[5,6a]-3:C[5,6]-4:C[5,6]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C-4:	C[5,5,6]-4:N[5]-3:N[6]-2:	C[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(C[5,6]N[5]N[6])(N[5]C[5,6a]C)	N[5](C[5,5,6]C[5,6a]C[5,6]2)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)	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[5,5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(C[5,6]N[5]N[6])(N[5]C[5,6a]C){1|N<3>,1|O<2>,2|H<1>,5|C<3>}	N[5](C[5,5,6]C[5,6a]C[5,6]2)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH){1|C<4>,1|N<2>,1|N<3>,2|H<1>,4|C<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>}	111.3370	0.000	1	111.3370	0.000	1	111.3370	0.000	1	111.3370	0.000	1	111.3370	0.000	1	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5,6]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:2:1:	C[6,6a]-3:C[5,5,6]-4:C[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:O[5]-2:O-1:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(O[5]C[5])(O)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,2|C<3>,6|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(O[5]C[5])(O){1|H<1>,3|C<3>,4|C<4>}	114.4260	0.000	1	115.3170	0.522	4	115.3170	0.522	4	115.3170	0.522	4	115.3170	0.522	4	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5,6]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:2:1:	C[6,6a]-3:C[5,5,6]-4:C[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:O[5]-2:O-1:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(O[5]C[5])(O)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,3|C<3>,6|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(O[5]C[5])(O){1|H<1>,3|C<4>,4|C<3>}	115.6140	0.503	3	115.3170	0.522	4	115.3170	0.522	4	115.3170	0.522	4	115.3170	0.522	4	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:N[5]-3:	C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5,5](C[5,5]C[5,6a]C[5]N[5])(N[5,5]C[5]2)(C[5]C[5]O)	C[5](C[5,5]C[5,6a]N[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N[5,5](C[5,5]C[5,6a]C[5]N[5])(N[5,5]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,4|C<3>}	110.7480	0.000	1	110.7480	0.000	1	110.7480	0.000	1	110.7480	0.000	1	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:C[5,6a]-3:N[5,5]-3:C[5]-3:	C[5,5]-4:N[5,5]-3:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(N[5,5]N[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]2C[5])(N[5,5]C[5,6a]C[5])(C[5]C[5]CH)	C[5](C[5,5]C[5,6a]2N[5,5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(N[5,5]N[5,5]C[5])(C[5]N[5]O){3|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]2C[5])(N[5,5]C[5,6a]C[5])(C[5]C[5]CH){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]2N[5,5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,4|C<3>}	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){3|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	107.1370	0.000	1	107.1370	0.000	1	107.6598	0.694	5	107.6598	0.694	5	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){2|C<3>,2|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){2|C<4>,4|C<3>}	108.0550	0.686	2	108.1847	0.286	3	107.6598	0.694	5	107.6598	0.694	5	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){2|C<4>,3|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){2|C<4>,4|C<3>}	108.4440	0.000	1	108.1847	0.286	3	107.6598	0.694	5	107.6598	0.694	5	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){1|S<2>,2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	106.6080	0.000	1	106.6080	0.000	1	107.6598	0.694	5	107.6598	0.694	5	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]CC)	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]CC){2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH){1|C<4>,2|O<1>,3|C<3>,6|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	114.0630	2.816	2	114.0630	7.928	2	111.2400	24.470	8	111.2400	24.470	8	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]CH)	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]CH){2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH){2|O<1>,4|C<3>,6|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	111.4855	5.775	4	111.4855	33.347	4	111.2400	24.470	8	111.2400	24.470	8	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]HH)	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5]C[5]HH){3|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH){1|C<4>,2|O<1>,3|C<3>,6|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	107.9260	5.018	2	107.9260	25.177	2	111.2400	24.470	8	111.2400	24.470	8	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5,5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5,5]C[5]3)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5,5]C[5]3){1|C<4>,1|O<1>,1|S<2>,6|C<3>,7|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	109.2850	0.000	1	109.2850	0.000	1	109.2850	0.000	1	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CC)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CC){1|C<4>,1|S<2>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<2>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|C<2>,1|H<1>,3|C<4>,4|C<3>}	108.7690	0.000	1	108.7690	0.000	1	109.1188	3.023	6	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH){1|C<4>,5|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	109.1300	0.000	1	109.6225	3.735	4	109.1188	3.023	6	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH){2|C<4>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,4|C<3>,7|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	107.2020	0.000	1	109.6225	3.735	4	109.1188	3.023	6	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH){2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,5|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	111.7350	0.000	1	109.6225	3.735	4	109.1188	3.023	6	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH){3|C<3>,3|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|O<1>,1|O<2>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	110.4230	0.000	1	109.6225	3.735	4	109.1188	3.023	6	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CH){1|C<4>,1|S<2>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	107.4540	0.000	1	107.4540	0.000	1	109.1188	3.023	6	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CC)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)(C[5]C[5]CC){1|S<2>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|O<1>,2|C<2>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,2|C<2>,3|C<3>,3|C<4>}	114.5840	0.000	1	114.5840	0.000	1	114.5840	0.000	1	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	N[5,5]-3:C[5]-3:C[5]-3:C[5,5]-4:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5,5]C[5]3)	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2(C[5,5]C[5]3){1|C<4>,1|O<1>,1|S<2>,5|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	115.0076	1.566	10	115.0076	2.453	10	115.0076	2.453	10	112.7032	10.741	18	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	110.3270	0.000	1	110.3270	0.000	1	110.3270	0.000	1	107.5045	15.933	2	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:N[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]N[5])(C[5]C[5]CH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(N[5]C[5]H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]N[5])(C[5]C[5]CH)(C[5]N[5]O){2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(N[5]C[5]H){1|N<3>,2|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	104.6820	0.000	1	104.6820	0.000	1	104.6820	0.000	1	107.5045	15.933	2	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]2N[5])(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]2N[5])(C[5]C[5,6a]O){1|C<4>,1|O<1>,1|O<2>,1|S<2>,5|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,1|N<2>,3|C<4>,4|C<3>}	115.3220	0.000	1	115.3220	0.000	1	115.3220	0.000	1	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]2S[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]2S[5])(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,4|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,1|S<2>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){1|S<2>,3|C<3>,3|C<4>}	108.1140	0.000	2	108.1140	0.000	2	109.4574	18.048	8	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,4|C<3>,8|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	107.6793	6.058	3	109.2325	34.115	4	109.4574	18.048	8	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O){2|C<4>,2|O<1>,5|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	113.8920	0.000	1	109.2325	34.115	4	109.4574	18.048	8	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|C<3>,8|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	108.6290	0.000	1	111.2505	13.745	2	109.4574	18.048	8	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(C[5]N[5]O){1|C<4>,1|O<1>,2|S<2>,4|C<3>,8|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	113.8720	0.000	1	111.2505	13.745	2	109.4574	18.048	8	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O){1|O<1>,1|O<2>,2|C<4>,5|C<3>,7|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	103.7620	0.000	1	103.7620	0.000	1	111.8619	11.651	10	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O){1|C<4>,1|N<3>,1|O<1>,1|S<2>,5|C<3>,7|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	112.7169	2.132	8	112.7619	3.995	9	111.8619	11.651	10	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O){1|C<4>,1|O<1>,1|O<2>,1|S<2>,5|C<3>,7|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	113.1220	0.000	1	112.7619	3.995	9	111.8619	11.651	10	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O){1|O<1>,1|O<2>,3|C<4>,4|C<3>,7|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	103.5910	0.000	1	103.5910	0.000	1	110.1230	16.637	7	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,4|C<3>,8|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	112.1445	0.011	2	109.6990	17.941	3	110.1230	16.637	7	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O){1|O<1>,1|O<2>,2|C<4>,4|C<3>,8|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	104.8080	0.000	1	109.6990	17.941	3	110.1230	16.637	7	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,1|S<2>,4|C<3>,8|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	112.5510	0.000	1	112.7243	0.216	3	110.1230	16.637	7	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O){1|O<1>,1|S<2>,2|C<4>,4|C<3>,8|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	112.8110	0.622	2	112.7243	0.216	3	110.1230	16.637	7	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]2)(C[5]N[5]O){1|O<1>,1|S<2>,2|C<4>,5|C<3>,7|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	107.3100	0.000	1	107.3100	0.000	1	107.3100	0.000	1	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(C[5]C[5,6a]O){2|C<4>,4|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(C[5]C[5]HH){1|O<1>,5|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	104.2920	0.000	1	104.2920	0.000	1	104.2920	0.000	1	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CC)(C[5]N[5]O){1|C<4>,1|S<2>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	106.4895	0.549	2	106.4895	0.302	2	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]N[5]O){2|C<3>,4|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	110.6760	0.000	1	108.8433	2.944	3	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]N[5]O){3|C<3>,3|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	107.9270	0.922	2	108.8433	2.944	3	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]N[5]O){2|C<4>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	107.5147	1.984	7	107.5147	3.937	7	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O){2|C<4>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|N<3>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|N<3>,2|C<3>,4|C<4>}	108.9375	0.986	2	108.9375	0.973	2	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O){3|C<3>,3|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>,3|C<4>}	114.1300	1.474	2	114.1300	2.172	2	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5a]C[5]H)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5a]C[5]H)(C[5]N[5]O){1|O<2>,2|C<4>,4|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	108.2230	0.000	1	108.2230	0.000	1	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[5]N[5]O){1|N<2>,1|N<3>,2|C<4>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	104.8900	0.000	1	105.6390	1.172	5	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[5]N[5]O){1|N<3>,2|C<4>,4|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,2|N<3>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	105.8263	1.153	4	105.6390	1.172	5	107.9393	7.178	22	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,6]-4:C[5,5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(C[5]C[5]CH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(C[5]C[5]CH)(C[5]N[5]O){3|C<3>,3|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2H){1|N<3>,1|O<1>,2|C<4>,4|C<3>,7|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	109.7570	0.000	1	109.7570	0.000	1	105.0683	17.102	3	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,6]-4:C[5,5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(C[5]C[5a]C[5]H)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(C[5]C[5a]C[5]H)(C[5]N[5]O){1|N<3>,3|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(C[5,5]C[5]2H){1|O<1>,2|C<4>,2|N<3>,3|C<3>,7|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	102.7240	1.109	2	102.7240	1.229	2	105.0683	17.102	3	109.0931	14.308	53	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:3:3:	4:3:1:	N[5,5]-3:C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5,5,6]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]N[5,5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]N[5]O)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5,6]C[5,6]2)(C[5]C[5]O)	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[6a]C[5])(O)	C[5,5](N[5,5]N[5,5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]N[5]O)(H){2|C<3>,2|O<1>,3|C<4>}	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5,6]C[5,6]2)(C[5]C[5]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	115.0590	0.000	1	115.0590	0.000	1	115.0590	0.000	1	115.0590	0.000	1	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:N[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]N[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5,5]C[5]H)(N[5]C[5]H)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]N[5])(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5,5]C[5]H)(N[5]C[5]H){1|N<3>,2|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	103.4620	0.395	2	103.4620	0.156	2	106.0493	20.161	3	106.0493	20.161	3	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:N[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]N[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(N[5]C[5]H)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]N[5])(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,4|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(N[5]C[5]H){1|N<3>,2|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,4|C<3>}	111.2240	0.000	1	111.2240	0.000	1	106.0493	20.161	3	106.0493	20.161	3	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-4:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(C[5]C[5,6a]O)2	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(C[5]C[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(C[5]C[5,6a]O)2{2|C<4>,3|H<1>,4|C<3>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(C[5]C[5]HH){2|O<1>,5|C<3>,5|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	108.5695	4.677	6	108.5695	21.874	6	109.7003	18.794	10	109.7003	18.794	10	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-4:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2{1|N<3>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5,5]C[5]3)(C[5]C[5]HH){1|N<3>,2|O<1>,3|C<3>,6|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]2)(O){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	111.3965	3.678	4	111.3965	13.530	4	109.7003	18.794	10	109.7003	18.794	10	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O){1|N<3>,1|O<1>,2|C<4>,5|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,5|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,3|C<4>,5|C<3>}	114.3830	0.327	2	114.9920	1.166	3	114.9920	1.166	3	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O){1|O<1>,2|C<4>,5|H<1>,7|C<3>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,5|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,3|C<4>,5|C<3>}	116.2100	0.000	1	114.9920	1.166	3	114.9920	1.166	3	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(N[5,5]C[5,5]C[5])(C[5]N[5]O){1|N<2>,3|C<4>,5|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	114.3360	0.000	1	114.3360	0.000	1	110.4363	30.150	3	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,3|C<4>,5|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	104.1570	0.000	1	104.1570	0.000	1	110.4363	30.150	3	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,5|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	112.8160	0.000	1	112.8160	0.000	1	110.4363	30.150	3	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O){1|N<3>,1|S<2>,2|C<4>,4|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	108.0415	1.179	2	108.0415	1.389	2	108.0415	1.389	2	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(C[5]N[5]O){1|O<1>,1|O<2>,2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	104.4930	0.000	1	104.4930	0.000	1	104.4930	0.000	1	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]N[5]O){1|S<2>,3|C<4>,4|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(C[5]C[5]HH){1|N<3>,1|O<1>,1|S<2>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	114.3620	0.240	2	114.3620	0.058	2	110.7110	40.018	3	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]N[5]O){3|C<4>,5|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	103.4090	0.000	1	103.4090	0.000	1	110.7110	40.018	3	110.7495	22.924	12	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:4:3:	4:4:4:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[5]N[5]O)	N[5,5](C[5,5]C[5]N[5]H)(C[5,5]C[5]3)(C[5]C[5]HH)	C[5](C[5,5]N[5,5]C[5]2)(N[5]C[5]C)(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(C[5]C[5]HH)(C[5]N[5]O){1|C<2>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5,5]C[5]3)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|C<2>,6|H<1>}	C[5](C[5,5]N[5,5]C[5]2)(N[5]C[5]C)(O){1|C<2>,1|O<1>,3|C<4>,3|H<1>}	110.0260	0.000	1	110.0260	0.000	1	110.0260	0.000	1	110.0260	0.000	1	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[3,5]-4:C[5,6a]-3:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[3,5]C[5])(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]C)(O)	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O){3|C<4>,5|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,6a]C[3,5]C[5])(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	109.1470	0.000	1	109.1470	0.000	1	106.6955	12.020	2	110.5301	21.153	14	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[3,5]-4:C[5,6a]-3:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[3,5]C[5])(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[3,5]C[3,5]C[6a]C[3])(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O){2|C<4>,6|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[3,5]C[5])(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	104.2440	0.000	1	104.2440	0.000	1	106.6955	12.020	2	110.5301	21.153	14	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[3,5]-4:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[3,5]C[3,5]C[3]C)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2	N[5,5](C[5,5]C[3,5]C[5]2)(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[3,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[3,5]C[3,5]C[3]C)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2{2|C<3>,2|C<4>,6|H<1>}	N[5,5](C[5,5]C[3,5]C[5]2)(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|O<1>,5|H<1>}	C[5](C[5,5]C[3,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,5|C<4>}	114.8942	2.812	4	114.8942	7.907	4	113.2116	13.267	8	110.5301	21.153	14	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[3,5]-4:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[3,5]C[3,5]C[6a]C[3])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2	N[5,5](C[5,5]C[3,5]C[5]2)(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[3,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[3,5]C[3,5]C[6a]C[3])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2{2|C<4>,4|H<1>,6|C<3>}	N[5,5](C[5,5]C[3,5]C[5]2)(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[3,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	110.1000	4.381	2	111.5290	15.499	4	113.2116	13.267	8	110.5301	21.153	14	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[3,5]-4:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[3,5]C[3,5]C[6a]C[3])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2	N[5,5](C[5,5]C[3,5]C[5]2)(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[3,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[3,5]C[3,5]C[6a]C[3])(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2{3|C<4>,4|H<1>,5|C<3>}	N[5,5](C[5,5]C[3,5]C[5]2)(C[5,5]C[3,5]C[5]H)(C[5]C[5]HH){2|C<4>,2|O<1>,3|C<3>,4|H<1>}	C[5](C[5,5]C[3,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	112.9580	4.374	2	111.5290	15.499	4	113.2116	13.267	8	110.5301	21.153	14	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6a]-3:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O){1|C<4>,1|S<2>,5|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	105.5175	1.579	2	105.5175	2.493	2	105.5175	2.493	2	110.5301	21.153	14	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2	N[5,5](C[5,5]C[5,6]C[5]2)(C[5,5]C[5,6]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,5]C[5])(C[5]C[5,6a]O)2{1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6]C[5]2)(C[5,5]C[5,6]C[5]H)(C[5]C[5]HH){1|C<4>,2|O<1>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	108.6510	4.834	2	108.6510	23.365	2	108.6510	23.365	2	110.5301	21.153	14	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:4:3:	4:4:4:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O)	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,5]N[5,5]C[5])(N[5]C[5]C)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|C<4>,2|N<3>,2|O<1>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5,5]N[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,3|C<3>,6|H<1>}	C[5](C[5,5]C[5,5]N[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	105.9160	0.000	1	105.9160	0.000	1	105.9160	0.000	1	105.9160	0.000	1	110.0203	17.147	130	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:3:3:4:	4:3:4:	3:4:1:	C[5,6a]-3:N[5,6]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,6]-3:C[6]-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6a]O)(C[5]C[5]CH)	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6])(C[6]C[6]HH)	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(C[5,5]C[5,6a]N[5,6]C[5])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6a]O)(C[5]C[5]CH){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6])(C[6]C[6]HH){1|O<1>,1|S<4>,3|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(C[5,5]C[5,6a]N[5,6]C[5])(O){1|H<1>,3|C<4>,5|C<3>}	112.8400	0.000	1	112.8400	0.000	1	112.8400	0.000	1	112.8400	0.000	1	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,5]C[5]3)(C[5]N[5]O)	N[5,6](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,5]C[5]3)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,5|C<3>,8|H<1>}	N[5,6](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	113.1844	1.017	11	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[5,6]-4:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)	N[5,6](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O){1|N<3>,1|O<1>,2|C<4>,5|C<3>,7|H<1>}	N[5,6](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|O<1>,2|C<4>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	113.0822	0.787	5	113.0822	0.620	5	113.0822	0.620	5	113.1844	1.017	11	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(C[5]N[5]O)	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,5]C[6]H)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(C[5]N[5]O){1|S<2>,2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,5]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	112.0050	0.000	1	112.0050	0.000	1	113.4613	1.031	4	113.1844	1.017	11	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5]CH)(C[5]N[5]O)	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5]CH)(C[5]N[5]O){1|C<4>,4|C<3>,6|H<1>}	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH){1|N<3>,1|O<1>,4|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	113.7485	0.169	2	113.7485	0.029	2	113.4613	1.031	4	113.1844	1.017	11	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5]HH)(C[5]N[5]O)	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5]HH)(C[5]N[5]O){1|S<4>,2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,1|S<4>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O){2|C<3>,2|H<1>,3|C<4>}	114.3430	0.000	1	114.3430	0.000	1	113.4613	1.031	4	113.1844	1.017	11	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[5]-4:C[5]-3:	C[5,6]-4:C[5,5]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(C[5]N[5]O)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(C[5]N[5]O){2|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	114.3110	0.000	1	114.3110	0.000	1	114.3110	0.000	1	113.1844	1.017	11	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:4:3:1:	3:4:4:	4:3:1:	N[5,6]-3:C[5,5]-4:C[5]-3:H-1:	N[5,5,6]-3:C[5,5]-4:C[5,6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,6]N[5,5,6]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H)	N[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[5]H)	C[5](C[5,5]C[5,5]N[5,6]H)(N[5]C[6a]C[5])(O)	C[5,5](N[5,6]N[5,5,6]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[5]H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,5]N[5,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	115.4670	0.000	1	115.4670	0.000	1	115.4670	0.000	1	115.4670	0.000	1	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5,6]-3:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[6])(C[5]N[5]O)	N[5,6](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[6])(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>,5|C<3>,6|H<1>}	N[5,6](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	114.4100	0.000	1	114.4100	0.000	1	114.4100	0.000	1	113.5120	0.862	3	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:N[5,6]-3:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(N[5,6]C[5,6]C[6])(C[5]C[5,6a]O)	N[5,6](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[6,6a]C[5,6]H)(N[5,6]C[5,6]C[6])(C[5]C[5,6a]O){1|N<3>,3|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<4>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	113.5700	0.000	1	113.5700	0.000	1	113.5700	0.000	1	113.5120	0.862	3	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:N[5,6]-3:C[5]-3:	C[5,6]-4:C[5,5]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]C[6])(C[5]N[5]O)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]C[6])(C[5]N[5]O){2|C<4>,5|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	112.5560	0.000	1	112.5560	0.000	1	112.5560	0.000	1	113.5120	0.862	3	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6a]-3:N[5,6]-3:C[5]-3:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]N[5]O)	N[5,6](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH)	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]N[5]O){1|N<3>,3|C<4>,4|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6]H)(C[6]C[6]HH){1|O<1>,2|C<4>,2|N<3>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	113.0630	1.110	2	113.0630	1.232	2	113.0630	1.232	2	113.0630	1.232	2	113.3332	1.083	18	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5,6]	3:4:3:2:	4:4:4:	4:3:4:	C[5,6]-3:C[5]-4:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-3:C[6]-4:	C[5,5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5])	N[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CCHH)	C[5,6](C[5,5]C[5]N[5]O[5])(C[5,6]C[5]C[6])(C[6]C[6]CH)	C[5,5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5]){1|O<1>,3|C<4>,5|H<1>}	N[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,5]C[5]N[5]O[5])(C[5,6]C[5]C[6])(C[6]C[6]CH){1|O<1>,4|C<4>,6|H<1>}	110.2975	0.112	2	110.2975	0.013	2	110.4017	0.039	3	110.4017	0.039	3	111.9314	4.571	5	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5,6]	3:4:3:2:	4:4:4:	4:3:4:	C[5,6]-3:C[5]-4:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-3:C[6]-4:	C[5,5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5])	N[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CCHH)	C[5,6](C[5,5]C[5]N[5]O[5])(C[5,6]C[5]C[6])(C[6]C[6]HH)	C[5,5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5]){1|O<1>,2|C<4>,6|H<1>}	N[5](C[5,5]C[5,6]C[5]O[5])(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,5]C[5]N[5]O[5])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|C<3>,1|O<1>,4|H<1>,5|C<4>}	110.6100	0.000	1	110.6100	0.000	1	110.4017	0.039	3	110.4017	0.039	3	111.9314	4.571	5	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5,6]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[5,6]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6]-3:C[6]-3:	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CH)(CCHH)	C[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[6]N[5])(C[6]C[6]O)	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6]C[5,6]C[6])(N[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CH)(CCHH){1|N<3>,3|C<3>}	C[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[6]N[5])(C[6]C[6]O){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	114.2260	0.810	2	114.2260	0.657	2	114.2260	0.657	2	114.2260	0.657	2	111.9314	4.571	5	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:2:3:	4:3:1:	4:3:1:	C[5,6a]-3:N[5]-3:S[5]-2:C[5]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(H)	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O){2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O){1|H<1>,4|C<3>}	114.0160	0.041	2	114.0160	0.002	2	114.0160	0.002	2	114.0160	0.002	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:4:1:	C[5,5]-3:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5,6]-4:H-1:	C[5,5](C[5,5]C[5]O[5])(C[5]C[5,6]H)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CH3)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]2)(H)	C[5,5](C[5,5]C[5]O[5])(C[5]C[5,6]H)(N[5]C[5]C)(H){1|N<2>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]2)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	136.4510	0.000	1	136.4510	0.000	1	136.4510	0.000	1	136.4510	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:2:	3:4:1:	C[5]-3:N[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5])	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2O[5])(O)	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	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](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2O[5])(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	110.3510	0.000	1	110.3510	0.000	1	110.3510	0.000	1	110.3510	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>}	113.9340	0.000	1	113.9340	0.000	1	113.9340	0.000	1	113.9340	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:2:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)(S[5]C[5])	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5a]C[5]H)(H)	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)(S[5]C[5]){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5a]C[5]H)(H){1|N<2>,1|O<1>,2|C<3>,2|H<1>,2|N<3>}	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	108.5970	0.000	1	108.5970	0.000	1	108.5970	0.000	1	108.5970	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:1:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H){1|H<1>,1|N<3>,2|O<1>,4|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|O<1>,4|C<3>}	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	3:4:1:	C[5]-3:C[5]-3:N[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)2(N[5]C[5,6a]C)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(O)	C[5,5](C[5]C[5,6a]O)2(N[5]C[5,6a]C)2{4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	112.8830	2.849	4	112.8830	8.116	4	112.8830	8.116	4	112.8830	8.116	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO){2|C<4>,4|C<3>}	112.9470	0.000	1	112.9470	0.000	1	112.9470	0.000	1	113.4325	0.471	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,2|C<4>,5|C<3>}	113.9180	0.000	1	113.9180	0.000	1	113.9180	0.000	1	113.4325	0.471	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	3:4:2:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:Ga[5]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:N-2:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(NC[6a])	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H){1|Ga<3>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<4>,2|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(NC[6a]){1|Ga<3>,2|H<1>,5|C<3>}	103.5640	0.000	1	103.5640	0.000	1	103.5640	0.000	1	103.5640	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<3>,2|H<1>,8|C<3>}	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){1|N<2>,5|C<3>}	111.9760	0.000	1	111.9760	0.000	1	111.9760	0.000	1	113.2760	3.380	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<3>,2|H<1>,8|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|C<4>,1|N<2>,6|C<3>}	114.5760	0.000	1	114.5760	0.000	1	114.5760	0.000	1	113.2760	3.380	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]2H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]2H){1|O<1>,2|N<3>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1	114.5470	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,6]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,4|C<3>}	109.5570	0.727	2	109.5570	0.528	2	109.5570	0.528	2	111.1355	4.627	6	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH)(H)	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O)(N[5]C[5]H){2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]CH)(H){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	113.6680	0.000	1	113.6680	0.000	1	113.6680	0.000	1	111.1355	4.627	6	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|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>}	113.9750	0.000	1	113.9750	0.000	1	113.9750	0.000	1	111.1355	4.627	6	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)(H)	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	110.0280	0.832	2	110.0280	0.691	2	110.0280	0.691	2	111.1355	4.627	6	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO)	C[5](C[5,5]C[5,6a]N[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO){1|C<4>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,4|C<3>}	111.9100	0.000	1	111.9100	0.000	1	111.9100	0.000	1	111.8850	0.329	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,3|H<1>,8|C<3>}	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	111.8725	0.811	2	111.8725	0.658	2	111.8725	0.658	2	111.8850	0.329	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:4:	3:4:1:	C[5]-3:C[5]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)2(N[5]C[5]C)2	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(O)	C[5,5](C[5]C[5,6a]O)2(N[5]C[5]C)2{2|C<3>,4|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(O){1|H<1>,1|O<1>,2|C<3>,4|C<4>}	112.4211	2.921	18	112.4211	8.534	18	112.4211	8.534	18	112.4211	8.534	18	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:S[5]-4:C-4:	C[5,5]-4:C[5]-3:I-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(N[5]S[5]C)	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(CH3)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(I)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]I)(N[5]S[5]C){2|H<1>,2|O<1>,5|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(CH3){1|I<1>,5|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]C[6a])(I){1|C<4>,1|S<4>,6|C<3>}	112.6080	0.000	1	112.6080	0.000	1	112.6080	0.000	1	110.3070	8.416	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]C){4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,4|C<3>}	112.9760	0.000	1	112.9760	0.000	1	112.9760	0.000	1	110.3070	8.416	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]HH)	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]HH){2|H<1>,2|N<3>,2|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	107.8220	0.693	2	107.8220	0.480	2	107.8220	0.480	2	110.3070	8.416	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	3:4:4:	4:2:2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:S[5]-2:N-2:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N){3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|N<2>,1|S<2>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|H<1>,3|C<3>,3|C<4>}	111.3580	0.750	2	111.3580	0.562	2	111.3580	0.562	2	111.3580	0.562	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	3:4:4:	4:3:1:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:S-1:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S){1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|H<1>,1|N<3>,1|S<1>,3|C<3>,3|C<4>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S){1|O<1>,4|C<3>,4|C<4>}	111.8640	3.596	2	111.8640	12.934	2	111.8640	12.934	2	111.8640	12.934	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:1:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]O[5]HH)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]O[5]HH)(N[5]C[5]H){1|H<1>,1|O<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){1|O<2>,5|H<1>,7|C<3>}	118.6190	0.000	1	118.6190	0.000	1	118.6190	0.000	1	118.6190	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:2:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]O){1|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|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>}	112.9250	0.000	1	112.9250	0.000	1	112.9250	0.000	1	113.7907	2.784	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:2:	4:3:1:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:S-1:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S){7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,1|S<1>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S){1|H<1>,1|N<2>,7|C<3>}	114.2235	2.108	2	114.2235	4.443	2	114.2235	4.443	2	113.7907	2.784	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:3:	4:2:2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:S[5]-2:N-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N){6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<2>,1|S<2>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5]N[5]2)(S[5]C[5])(NC[6a]){1|H<1>,1|N<2>,5|C<3>}	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:N[5]-3:C-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C){7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<3>,3|H<1>,8|C<3>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,1|N<2>,7|C<3>}	114.6500	0.000	1	114.6500	0.000	1	114.6500	0.000	1	114.6500	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:1:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5,5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(C[5]C[5]HH)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)2(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)2(H){2|N<3>,2|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<3>,2|C<4>,3|H<1>}	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5,5]HH)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5,5]HH)(C[5]N[5]O){3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,2|H<1>,3|C<3>}	110.5235	0.407	2	110.5235	0.165	2	110.4557	0.096	3	110.4557	0.096	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]CC)(C[5]N[5]O){5|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,5|C<3>}	110.3200	0.000	1	110.3200	0.000	1	110.4557	0.096	3	110.4557	0.096	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	3:4:1:	C[5,6a]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CC)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CC)(N[5]C[5]C){4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<2>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O){1|C<2>,1|H<1>,3|C<4>,4|C<3>}	112.9190	0.000	1	112.9190	0.000	1	113.6606	1.717	7	113.1150	4.054	15	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	3:4:1:	C[5,6a]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CH)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CH)(N[5]C[5]C){1|S<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH){1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O){2|H<1>,3|C<4>,4|C<3>}	112.4680	0.000	1	112.4680	0.000	1	113.6606	1.717	7	113.1150	4.054	15	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	3:4:1:	C[5,6a]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CH)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CH)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O){2|H<1>,3|C<4>,4|C<3>}	114.1210	0.000	1	114.0474	1.896	5	113.6606	1.717	7	113.1150	4.054	15	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	3:4:1:	C[5,6a]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CH)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5]C[5]CH)(N[5]C[5]C){4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|O<1>,2|H<1>,5|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]N[5])(O){2|H<1>,3|C<4>,4|C<3>}	114.0290	1.589	4	114.0474	1.896	5	113.6606	1.717	7	113.1150	4.054	15	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	3:4:1:	C[5]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C){2|C<3>,4|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	112.8570	1.377	2	111.9023	4.990	6	112.6376	6.077	8	113.1150	4.054	15	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	3:4:1:	C[5]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CC)(N[5]C[5]C){3|C<3>,3|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	111.4250	2.603	4	111.9023	4.990	6	112.6376	6.077	8	113.1150	4.054	15	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	3:4:1:	C[5]-3:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CH)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[5,6a]O)2(C[5]C[5]CH)(N[5]C[5]C){1|S<4>,2|C<3>,3|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3){1|S<4>,2|H<1>,2|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	114.8435	2.147	2	114.8435	4.612	2	112.6376	6.077	8	113.1150	4.054	15	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:C[5,5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C){1|C<4>,1|O<1>,5|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	114.4220	0.071	2	114.0063	2.059	6	114.0063	2.059	6	115.3315	2.461	22	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:C[5,5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C){1|C<4>,2|O<1>,4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,3|C<4>,5|C<3>}	111.8440	0.000	1	114.0063	2.059	6	114.0063	2.059	6	115.3315	2.461	22	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:C[5,5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C){1|O<1>,6|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	113.5770	0.321	2	114.0063	2.059	6	114.0063	2.059	6	115.3315	2.461	22	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:C[5,5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[5,5]C[5]3)(N[5]C[5]C){2|O<1>,4|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,3|C<4>,5|C<3>}	116.1960	0.000	1	114.0063	2.059	6	114.0063	2.059	6	115.3315	2.461	22	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:4:3:	4:4:4:	4:3:1:	C[5]-3:C[5]-3:C[5,5]-4:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5]C[5,6a]O)2(C[5,5]C[5]3)(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5]C[5,6a]O)2(C[5,5]C[5]3)(N[5]C[5]C){1|O<1>,5|C<3>,5|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	115.8284	1.339	16	115.8284	1.793	16	115.8284	1.793	16	115.3315	2.461	22	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,1|S<4>,2|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(H){1|C<4>,1|N<3>,1|O<1>,1|S<4>,3|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<3>,4|C<3>}	114.7030	0.000	1	114.7030	0.000	1	114.7030	0.000	1	111.5930	19.344	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:N[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]N[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]N[5]H){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	108.4830	0.000	1	108.4830	0.000	1	108.4830	0.000	1	111.5930	19.344	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[3,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]N[3,5]C[3]C)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]N[3,5]C[6a]H)(H)	C[5](C[5,5]C[5,6a]C[3,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]N[3,5]C[3]C)(C[5]N[5]O)(N[5]C[5]H){4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]N[3,5]C[6a]H)(H){1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5](C[5,5]C[5,6a]C[3,5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	107.6980	0.000	1	107.6980	0.000	1	107.6980	0.000	1	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,2|C<4>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	108.8200	0.000	1	108.8200	0.000	1	111.5500	14.906	2	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]H){1|O<1>,6|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	114.2800	0.000	1	114.2800	0.000	1	111.5500	14.906	2	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]H){1|N<3>,1|O<1>,5|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){2|H<1>,3|C<4>,4|C<3>}	112.1360	0.000	1	112.1360	0.000	1	112.1360	0.000	1	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,5|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	113.2010	0.000	1	113.2010	0.000	1	113.2010	0.000	1	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(C[5]N[5]O)(N[5]C[5]H){3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,2|H<1>,3|C<3>}	112.9200	0.000	1	112.9200	0.000	1	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	112.8180	0.000	1	112.8180	0.000	1	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,2|H<1>,3|C<3>}	113.9090	3.933	2	112.3283	15.229	3	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H){4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,2|H<1>,3|C<3>}	109.1670	0.000	1	112.3283	15.229	3	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	114.0080	0.000	1	114.5520	0.592	2	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	115.0960	0.000	1	114.5520	0.592	2	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|O<1>,2|H<1>,2|N<3>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	109.8000	0.000	1	111.9533	8.468	3	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	113.0300	3.159	2	111.9533	8.468	3	112.7687	6.328	10	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:S[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(C[5]N[5]O)(N[5]S[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5,6a]OO)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(C[5]N[5]O)(N[5]S[5]H){1|C<4>,1|H<1>,1|O<2>,2|O<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5,6a]OO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|F<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|H<1>,1|O<2>,1|S<4>,2|F<1>,3|C<3>}	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[5,5]H)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)2(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[5,5]H)(C[5]N[5]O){1|C<4>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)2(H){2|N<3>,2|O<1>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	112.6460	0.000	1	112.6460	0.000	1	112.6460	0.000	1	112.1859	6.230	17	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:1:	4:4:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:S[5]-4:H-1:	C[5,5]-4:C[5]-4:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(N[5]S[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(S[5]C[5,6a]OO)(H)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5]C[5,6]HH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(N[5]S[5]H){1|C<4>,2|O<1>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(S[5]C[5,6a]OO)(H){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5]C[5,6]HH)(O){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	110.2980	0.000	1	110.2980	0.000	1	110.2980	0.000	1	110.2980	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:2:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,3|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a])(O){3|C<3>,4|C<4>}	111.5910	0.000	1	111.5910	0.000	1	111.5910	0.000	1	109.8340	1.421	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:2:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrN)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|Br<1>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a])(O){1|Br<1>,1|N<3>,2|C<3>,3|C<4>}	109.3285	0.329	2	109.3285	0.108	2	109.2483	0.073	3	109.8340	1.421	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:2:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C){2|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|N<2>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a])(O){1|H<1>,3|C<3>,3|C<4>}	109.0880	0.000	1	109.0880	0.000	1	109.2483	0.073	3	109.8340	1.421	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6]C[5]N[5])(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,6]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6]C[5]N[5])(C[5]C[5,6a]O)(N[5]C[5]C){1|O<1>,1|O<2>,2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,6]HH)(CH3){1|N<2>,1|O<1>,2|C<4>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,1|N<2>,3|C<4>,4|C<3>}	115.8260	0.000	1	115.8260	0.000	1	113.2680	2.193	6	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(N[5]C[5]C){1|N<3>,1|O<1>,4|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,3|C<4>,5|C<3>}	112.4375	0.600	4	112.4375	0.360	4	113.2680	2.193	6	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5]2N[5])(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5]2N[5])(C[5]C[5,6a]O)(N[5]C[5]C){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<2>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,1|N<2>,3|C<4>,4|C<3>}	114.0320	0.000	1	114.0320	0.000	1	113.2680	2.193	6	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<2>,4|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	115.6290	0.000	1	115.6290	0.000	1	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C){1|N<2>,1|N<3>,5|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	113.5200	0.000	1	114.3500	1.378	2	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C){5|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	115.1800	0.000	1	114.3500	1.378	2	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,2|C<2>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,2|C<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	113.6990	0.000	1	113.0725	2.077	11	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	113.0098	1.503	10	113.0725	2.077	11	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|S<2>,3|C<3>,3|C<4>}	113.8270	2.482	4	113.8906	4.640	5	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|S<2>,3|C<3>,3|C<4>}	114.1450	0.000	1	113.8906	4.640	5	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|S<2>,3|C<3>,3|C<4>}	113.9806	0.954	20	113.8607	0.934	24	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(C[5]N[5]O)(N[5]C[5]C){1|O<1>,5|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|S<2>,3|C<3>,3|C<4>}	113.2613	0.910	4	113.8607	0.934	24	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,4|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	113.1040	0.000	1	114.7445	5.382	2	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|O<1>,4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	116.3850	0.000	1	114.7445	5.382	2	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C){1|O<1>,2|C<4>,3|C<3>,7|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	114.9140	0.000	1	114.8450	1.162	4	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(C[5]N[5]O)(N[5]C[5]C){2|O<1>,5|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	114.8220	1.319	3	114.8450	1.162	4	113.8593	1.811	49	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]C){1|C<4>,1|O<1>,5|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	112.5568	1.120	6	113.1145	1.441	11	113.1145	1.441	11	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]C){1|N<3>,1|O<1>,5|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	114.4380	0.541	3	113.1145	1.441	11	113.1145	1.441	11	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)(N[5]C[5]C){1|O<1>,1|O<2>,5|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	112.8020	0.491	2	113.1145	1.441	11	113.1145	1.441	11	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C){1|O<1>,2|C<4>,4|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	110.8920	0.666	3	110.8920	0.443	3	111.8335	2.684	30	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,3|C<3>,7|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	110.1787	1.604	3	111.7336	2.449	25	111.8335	2.684	30	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,4|C<3>,7|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	111.8227	1.271	6	111.7336	2.449	25	111.8335	2.684	30	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,4|C<3>,7|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	111.5207	1.695	11	111.7336	2.449	25	111.8335	2.684	30	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]N[5]O)(N[5]C[5]C){1|O<1>,1|O<2>,4|C<3>,7|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	113.0282	0.404	5	111.7336	2.449	25	111.8335	2.684	30	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]2C[5])(C[5]N[5]O)(N[5]C[5]C){6|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	114.4940	1.048	2	114.4940	1.098	2	111.8335	2.684	30	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	108.2730	0.000	1	112.9053	16.094	3	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<2>,3|C<3>,3|C<4>}	115.2100	0.000	1	112.9053	16.094	3	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	115.2330	0.000	1	112.9053	16.094	3	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){2|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<2>,1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|C<2>,2|C<3>,4|C<4>}	110.3830	0.000	1	112.6831	7.568	13	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){2|C<3>,6|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	112.4823	3.548	3	112.6831	7.568	13	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|C<2>,3|C<3>,3|C<4>}	115.3495	2.246	2	112.6831	7.568	13	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	112.3359	2.586	7	112.6831	7.568	13	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	108.0940	0.000	1	112.3765	36.680	2	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	116.6590	0.000	1	112.3765	36.680	2	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	114.5010	0.000	1	113.2797	6.094	9	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C){1|S<4>,2|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,1|S<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	115.4780	0.000	1	113.2797	6.094	9	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	112.7911	2.606	7	113.2797	6.094	9	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|N<3>,2|C<3>,4|C<4>}	113.6890	0.815	4	113.6890	0.665	4	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	112.3830	2.051	2	112.3830	4.205	2	112.9512	6.876	33	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:4:3:3:	4:4:4:	4:3:1:	C[5,6a]-3:C[5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(N[5]C[5,5]C)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]HH)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(N[5]C[5,5]C)(C[5]N[5]O){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]HH){2|H<1>,2|N<3>,2|O<1>,5|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<3>,2|C<4>,3|C<3>}	113.9270	1.967	2	113.9270	3.870	2	113.9270	3.870	2	113.0780	3.789	131	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[5]C[5]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[5]C[5]H)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	111.0830	0.000	1	111.0830	0.000	1	111.0830	0.000	1	111.0830	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:3:3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[6a]C[5])(N[5]C[5,6a]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CH3)	C[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[6a]C[5])(N[5]C[5,6a]C)(H){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C){2|C<4>,4|C<3>,4|H<1>}	113.5530	0.100	2	113.5530	0.010	2	113.5530	0.010	2	113.1563	0.477	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:3:3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CH3)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|H<1>,2|C<4>,3|C<3>}	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	113.1563	0.477	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:4:3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H){1|S<4>,2|C<3>,2|H<1>}	112.1760	0.000	1	112.1760	0.000	1	111.7565	0.352	2	111.7565	0.352	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:4:3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH)	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH){1|S<4>,2|C<3>,2|H<1>}	111.3370	0.000	1	111.3370	0.000	1	111.7565	0.352	2	111.7565	0.352	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	4:2:4:	4:2:1:	C[3x5,6]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[3x5,6]C[5,5,6]2C[5])(C[5]O[5]O)(N[5]O[5]C)(H)	N[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5,6])(CH3)	C[5](C[5,5]C[3x5,6]N[5]H)(O[5]C[5])(O)	C[5,5](C[3x5,6]C[5,5,6]2C[5])(C[5]O[5]O)(N[5]O[5]C)(H){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5,6])(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5](C[5,5]C[3x5,6]N[5]H)(O[5]C[5])(O){1|O<2>,2|H<1>,3|C<4>}	107.0980	0.000	1	107.0980	0.000	1	107.0980	0.000	1	107.0980	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	4:2:4:	4:3:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:N[5]-2:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5]N[5]H)(C[5]N[5]O)(N[5]N[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(CCHH)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O)	C[5,5](C[5,5]C[5]N[5]H)(C[5]N[5]O)(N[5]N[5]C)(H){1|C<3>,1|O<1>}	N[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(CCHH){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|N<2>}	108.8490	0.000	1	108.8490	0.000	1	108.8490	0.000	1	108.8490	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:3:1:	C[5,5,6]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(C[5]C[5]H)(H)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(CH3)	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(H)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(C[5]C[5]H)(H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(CH3){1|Cl<1>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(H){1|H<1>,2|C<3>,3|C<4>}	108.5180	0.000	1	112.4343	11.550	3	112.4343	11.550	3	112.4343	11.550	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:3:1:	C[5,5,6]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(C[5]C[5]H)(H)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(CH3)	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(H)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(C[5]C[5]H)(H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(CH3){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(H){1|H<1>,2|C<3>,3|C<4>}	114.3925	0.305	2	112.4343	11.550	3	112.4343	11.550	3	112.4343	11.550	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:3:2:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:S-4:	C[5,5]-4:C[5]-3:O-2:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]S)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(OSi)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]S)(H){1|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(OSi){1|S<4>,2|H<1>,3|C<3>}	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	4:4:1:	4:3:1:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:S[5]-4:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]S[5]H)(H)	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5])(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]S[5]H)(H){2|C<3>,2|O<1>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5])(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	113.1950	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:1:	4:4:4:	4:3:1:	C[5,5,6]-4:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]C[5]O)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(O)	C[5,5](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5]C[5]O)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(CH3){1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(O){2|C<3>,3|C<4>}	116.2280	0.000	1	116.2280	0.000	1	116.2280	0.000	1	116.2280	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:2:	3:4:2:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:O-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH)	C[5](C[5,5]C[5,5]N[5]O)(N[5]C[6a]C[5])(O)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH){1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]O)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,4|C<3>}	106.0140	0.000	1	106.0140	0.000	1	106.0140	0.000	1	106.0140	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:2:	4:3:4:	4:3:3:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:C-3:	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5])	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH)	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC)	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC){1|N<2>,2|C<4>,5|C<3>}	115.4720	0.000	1	115.4720	0.000	1	115.4720	0.000	1	115.4720	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	3:4:4:	3:4:4:	C[5]-4:N[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-3:C[5,5]-4:C-4:	C[5,5](C[5]N[5,5]HH)(N[5]C[5,6a]C)2(C[5]C[5,5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CCCH)	C[5](C[5,5]N[5,5]N[5])(C[5,5]C[5]N[5]2)(CH3)	C[5,5](C[5]N[5,5]HH)(N[5]C[5,6a]C)2(C[5]C[5,5]C){1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CCCH){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,5]N[5,5]N[5])(C[5,5]C[5]N[5]2)(CH3){2|H<1>,3|C<4>,4|C<3>}	114.4820	0.000	1	114.4820	0.000	1	114.7190	0.112	2	114.7190	0.112	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	3:4:4:	3:4:4:	C[5]-4:N[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-3:C[5,5]-4:C-4:	C[5,5](C[5]N[5,5]HH)(N[5]C[5,6a]C)2(C[5]C[5,5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3)	C[5](C[5,5]N[5,5]N[5])(C[5,5]C[5]N[5]2)(CH3)	C[5,5](C[5]N[5,5]HH)(N[5]C[5,6a]C)2(C[5]C[5,5]C){1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,5]N[5,5]N[5])(C[5,5]C[5]N[5]2)(CH3){2|H<1>,3|C<4>,4|C<3>}	114.9560	0.000	1	114.9560	0.000	1	114.7190	0.112	2	114.7190	0.112	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]S)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]S)(H){1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,5|C<3>}	110.0900	0.000	1	110.0900	0.000	1	110.5490	0.421	2	110.5490	0.421	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]S)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]S)(H){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,5|C<3>}	111.0080	0.000	1	111.0080	0.000	1	110.5490	0.421	2	110.5490	0.421	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(O[5]N[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O){1|Br<1>,6|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,1|N<2>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(O[5]N[5])(O){1|H<1>,1|N<2>,4|C<3>}	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	111.8720	0.143	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:2:1:	C[5]-4:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5]H)(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5]H)(C[5]O[5]O){6|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){1|N<2>,2|H<1>,4|C<3>}	111.6050	0.000	1	111.6050	0.000	1	111.6050	0.000	1	111.8720	0.143	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]N[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]N[5]O){1|Br<1>,7|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O){1|H<1>,1|N<2>,6|C<3>}	113.2290	0.000	1	113.2290	0.000	1	113.2290	0.000	1	116.1890	17.523	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:3:1:	C[5]-4:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5]H)(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]O[5])(H)	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5]H)(C[5]O[5]O){6|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]O[5])(H){1|H<1>,1|N<2>,1|O<1>,5|C<3>}	119.1490	0.000	1	119.1490	0.000	1	119.1490	0.000	1	116.1890	17.523	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:3:2:	C[5]-4:C[5]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]N[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]N[5])	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]N[5]O){1|Br<1>,7|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]N[5]){1|N<2>,1|O<1>,3|H<1>,6|C<3>}	120.1260	0.000	1	120.1260	0.000	1	120.7590	0.801	2	120.7590	0.801	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:3:2:	4:3:2:	C[5]-4:C[5]-3:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]O[5])	C[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(N[5]C[6a]N[5])(C[5]O[5]O){1|Br<1>,6|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|Br<1>,1|N<2>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	121.3920	0.000	1	121.3920	0.000	1	120.7590	0.801	2	120.7590	0.801	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:1:	4:2:1:	C[3x5,6]-4:C[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO)	N[5](C[5,5]C[3x5,6]C[5]C)(C[5]C[5,6]C[6a]H)(H)	C[5](C[5,5]C[3x5,6]N[5]C)(O[5]C[5,5,6])(O)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,5]C[3x5,6]C[5]C)(C[5]C[5,6]C[6a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5](C[5,5]C[3x5,6]N[5]C)(O[5]C[5,5,6])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	113.5530	0.000	1	113.5530	0.000	1	113.5530	0.000	1	113.5530	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:1:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(H){1|N<2>,1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	108.6450	0.000	1	108.6450	0.000	1	109.6805	2.145	2	111.6575	9.507	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:1:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]CH)(H)	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]CH)(H){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	110.7160	0.000	1	110.7160	0.000	1	109.6805	2.145	2	111.6575	9.507	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:1:	4:3:1:	C[5,5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6a]O)2(N[5]C[5]H)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5,5]CH)(H)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6a]O)2(N[5]C[5]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5,5]CH)(H){2|H<1>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	113.6345	3.277	2	113.6345	10.742	2	113.6345	10.742	2	111.6575	9.507	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	3:4:1:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)2(N[5]C[5]C){1|N<3>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CH3){1|N<3>,2|H<1>,2|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	115.8165	4.672	2	115.8165	21.826	2	115.8165	21.826	2	115.6495	9.688	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	3:4:1:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5]-4:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6]HH)(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5]C[5,6]C[6a]H)(C[5,5]C[5]3)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[5,6]HH)(C[5]C[5,6a]O)2(N[5]C[5]C){1|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5,5]C[5]3)(CH3){2|H<1>,2|O<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	115.4825	2.669	2	115.4825	7.125	2	115.4825	7.125	2	115.6495	9.688	4	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)2(N[5]C[5]C){3|H<1>,7|C<3>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3){1|H<1>,2|O<1>,5|C<3>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<4>,4|C<3>}	115.3735	1.856	2	115.3735	3.445	2	114.5630	3.963	8	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)2(N[5]C[5]C){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3){1|H<1>,2|O<1>,5|C<3>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<4>,4|C<3>}	114.4718	2.236	4	114.4718	5.001	4	114.5630	3.963	8	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,5]C[5]2S[5])(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,5]C[5]2S[5])(C[5]C[5,6a]O)2(N[5]C[5]C){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CH3){1|H<1>,1|S<2>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,1|S<2>,3|C<3>,3|C<4>}	113.9350	2.676	2	113.9350	7.159	2	114.5630	3.963	8	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	114.9120	0.000	1	114.9120	0.000	1	114.9120	0.000	1	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)2(N[5]C[5]C){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	114.5410	3.006	6	113.7394	7.813	10	113.7394	7.813	10	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)2(N[5]C[5]C){1|N<3>,1|O<1>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	112.5580	2.582	2	113.7394	7.813	10	113.7394	7.813	10	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)2(N[5]C[5]C)	N[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6]C[5]C[6]2)(C[5]C[5,6a]O)2(N[5]C[5]C){1|O<1>,1|O<2>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6]C[5]2)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	112.5160	2.973	2	113.7394	7.813	10	113.7394	7.813	10	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:N[5]-3:S-1:	C[5,5](C[5]C[5]CH)(C[5]N[5]S)(N[5]C[5]C)2	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]HH)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S)	C[5,5](C[5]C[5]CH)(C[5]N[5]S)(N[5]C[5]C)2{2|C<3>,4|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]HH){1|C<4>,1|N<3>,1|S<1>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(S){1|H<1>,4|C<3>,4|C<4>}	113.9550	2.440	2	113.9550	5.951	2	113.9550	5.951	2	114.1295	5.386	21	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:4:	3:4:1:	4:3:1:	C[5,5]-4:N[5]-3:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(C[5]C[5]O)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H)	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]H)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(C[5]C[5]O)(CH3){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H){1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]H)(O){2|H<1>,3|C<3>}	111.0925	0.499	2	111.0925	0.249	2	111.0925	0.249	2	111.0925	0.249	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:4:	4:4:2:	4:3:1:	C[5,5]-4:C[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[5]2C)(C[5]C[5]H)(N[5]C[5]O)(CH3)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(OC)	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]H)(H)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]H)(N[5]C[5]O)(CH3){1|C<4>,6|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(OC){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]H)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	114.2100	0.000	1	114.2100	0.000	1	114.2100	0.000	1	114.2100	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:3:4:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]C)(N[5]C[5,5]C)(C[5]O[5]O)(CH3)	N[5](C[5,5]C[5,5]C[6a]S[5])(C[5,5]C[5,5]C[5]C)(CH3)	C[5](C[5,5]C[5,5]N[5]C)(O[5]C[5])(O)	C[5,5](C[5,5]C[5,5]C[5]C)(N[5]C[5,5]C)(C[5]O[5]O)(CH3){1|H<1>,1|O<1>,1|S<2>,2|C<3>}	N[5](C[5,5]C[5,5]C[6a]S[5])(C[5,5]C[5,5]C[5]C)(CH3){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	C[5](C[5,5]C[5,5]N[5]C)(O[5]C[5])(O){1|C<3>,1|O<1>,3|C<4>}	113.3740	0.000	1	113.3740	0.000	1	113.3740	0.000	1	113.3740	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:4:3:	4:3:2:	4:2:1:	C[5]-4:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5]HH)(C[5]O[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[5]C[5]HH)(C[5]O[5]O){2|H<1>,5|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<1>,1|O<2>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){1|N<2>,3|C<3>,5|H<1>}	114.6980	0.000	1	114.6980	0.000	1	114.6980	0.000	1	114.6980	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C[5]-4:C[5]-3:	C[5,6]-4:C[5,5]-4:H-1:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(C[5]C[5]HH)(C[5]O[5]O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]3)(H)	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]3)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){1|C<3>,2|C<4>,6|H<1>}	106.1875	1.815	2	106.1875	3.295	2	106.1875	3.295	2	106.1875	3.295	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:3:4:3:	4:4:2:	3:4:1:	C[5]-4:C[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:S-4:N[5]-2:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]HH)(N[5]N[5]S)	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]HH)(N[5]N[5]S){3|C<3>}	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|N<2>,1|S<4>,3|C<3>,5|H<1>}	111.6920	0.000	1	111.6920	0.000	1	111.6920	0.000	1	111.6920	0.000	1	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:1:	3:4:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[5,5]-4:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[5]C[5]H)	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[5]C[5]H){1|N<3>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){2|C<4>,3|C<3>,5|H<1>}	114.4070	1.706	2	114.4070	2.909	2	114.4070	2.909	2	114.4070	2.909	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:1:	4:2:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[5,5]-4:H-1:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[5,5]HH)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]H)	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H)	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[5,5]HH)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]H){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){2|C<4>,7|H<1>}	108.8120	0.000	1	108.8120	0.000	1	109.4935	0.929	2	109.4935	0.929	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:1:	4:2:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[5,5]-4:H-1:	C[5,5]-4:O[5]-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H)	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]H){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>,4|H<1>}	C[5](C[5,5]C[5]2N[5])(O[5]C[5])(O){1|C<3>,2|C<4>,6|H<1>}	110.1750	0.000	1	110.1750	0.000	1	109.4935	0.929	2	109.4935	0.929	2	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:1:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(H)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	105.7640	0.000	1	105.7640	0.000	1	105.7640	0.000	1	109.9137	12.939	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:1:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[5,5]-4:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[6a]C[5]H)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O)	C[5,5](C[5]C[6a]C[5]H)2(C[5]N[5]O)(N[5]C[5]H){1|N<3>,5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,2|N<3>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O){2|C<3>,2|C<4>,5|H<1>}	111.9885	0.220	2	111.9885	0.048	2	111.9885	0.048	2	109.9137	12.939	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5]C[5]HH)2(C[5]C[5]H)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(H)	C[5,5](C[5]C[5]HH)2(C[5]C[5]H)(N[5]C[5]C){1|C<4>,6|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(H){3|C<4>,6|H<1>}	112.2190	0.000	1	112.2190	0.000	1	114.5603	4.407	3	114.5603	4.407	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]C[5]H)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCHH)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]O)(H)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(C[5]C[5]H)(N[5]C[5]C){2|C<3>,2|O<2>,5|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,6|H<1>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]O)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	115.7310	0.769	2	115.7310	0.592	2	114.5603	4.407	3	114.5603	4.407	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:3:4:	C[5,5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(C[5]C[5]C)(N[5]C[5]C)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]2H)(CCHH)	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH)	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(C[5]C[5]C)(N[5]C[5]C){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]2H)(CCHH){2|C<4>,2|O<2>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,5]C[5]N[5])(C[5]C[5]C)(CCHH){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	115.7410	1.412	3	115.7410	1.993	3	115.7410	1.993	3	115.7410	1.993	3	113.0473	8.345	331	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:3:	4:3:3:	4:3:1:	C[5,6]-4:N[5,6]-3:C[5]-3:N[5]-3:	C[5,6]-4:C[5,6a]-3:C[5,6]-3:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](C[5,6]N[5,6]C[5]N[5])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5,6](C[5,6]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5])	C[5](C[5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,6](C[5,6]N[5,6]C[5]N[5])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,1|O<1>,9|C<3>}	N[5,6](C[5,6]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]){2|H<1>,2|N<3>,2|O<1>,6|C<3>}	C[5](C[5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,2|N<3>,5|C<3>}	113.1190	0.257	2	113.1190	0.066	2	113.1190	0.066	2	113.1190	0.066	2	113.0037	2.848	17	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[5,6a]-3:N[5,6]-3:C[5]-3:	C[5,6]-4:N[5,6]-3:C[5]-4:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[5,6]C[5,6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(N[5,6]N[5,6]C[5])(C[5]N[5]O)	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5,5]C[6])(C[5]C[5]CH)	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O)	C[5,6](C[5,6]C[5,6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(N[5,6]N[5,6]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,3|C<4>,3|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5,5]C[6])(C[5]C[5]CH){1|O<1>,1|S<1>,2|H<1>,2|N<3>,6|C<3>}	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O){1|C<4>,2|N<3>,4|C<3>}	114.5430	0.000	1	114.5430	0.000	1	114.5430	0.000	1	114.5430	0.000	1	113.0037	2.848	17	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6a]-3:N[5,6]-3:C[5]-3:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]O)	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[5]H)(C[5]C[5]HH)	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(C[5,6a]C[5,6a,6a]C[6a])(O)	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]O){1|O<1>,4|C<4>,4|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,5|C<3>,5|H<1>}	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(C[5,6a]C[5,6a,6a]C[6a])(O){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	114.1723	0.297	3	114.1723	0.088	3	114.1723	0.088	3	112.8773	3.299	14	113.0037	2.848	17	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6a]-3:N[5,6]-3:C[5]-3:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]N[5]O)	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[5]H)(C[5]C[5]HH)	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O)	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,4|C<3>,4|H<1>,5|C<4>}	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|N<3>,4|C<3>,5|H<1>}	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,4|C<3>}	113.0068	0.852	5	113.0068	0.726	5	112.5241	3.631	11	112.8773	3.299	14	113.0037	2.848	17	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6a]-3:N[5,6]-3:C[5]-3:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]N[5]O)	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[5]H)(C[5]C[5]HH)	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O)	C[5,6](C[5,6]C[5,6a]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]N[5]O){1|N<3>,1|O<1>,4|C<3>,4|C<4>,5|H<1>}	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|N<3>,4|C<3>,5|H<1>}	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O){1|N<3>,2|C<4>,4|C<3>}	112.1218	2.501	6	112.1218	6.253	6	112.5241	3.631	11	112.8773	3.299	14	113.0037	2.848	17	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:2:3:1:	3:4:4:	3:3:4:	N[5]-3:N[5]-2:C[5]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	N[5]-3:N[5]-3:C[5]-4:	C[5](N[5]C[5,6a]C)(N[5]C[5,6a])(C[5]N[5]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(CH3)	C[5](N[5]C[5,6a]Rh)(N[5]C[5,6a]C)(C[5]N[5]2H)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a])(C[5]N[5]2)(H){1|Rh<6>,1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(CH3){1|H<1>,2|C<3>,2|N<3>}	C[5](N[5]C[5,6a]Rh)(N[5]C[5,6a]C)(C[5]N[5]2H){1|C<4>,4|C<3>}	112.0700	0.000	1	112.0700	0.000	1	112.0700	0.000	1	112.0700	0.000	1	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:N-3:	C[5]-4:C[5]-4:N[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C)	N[5](C[5]C[5,6a]C[5]N)(C[5]C[5]HH)(N[5]C[5]C)	C[5](C[5]C[5,6a]N[5]N)(N[5]C[5,6a]C)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(NC[6a]C){3|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,6a]C[5]N)(C[5]C[5]HH)(N[5]C[5]C){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[5](C[5]C[5,6a]N[5]N)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<3>}	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-4:N[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(CCFF)	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(N[5]C[5]H)	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(CCFF){1|C<4>,3|C<3>,5|H<1>}	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5]HH)(N[5]C[5]H){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|C<3>}	106.1910	0.000	1	106.1910	0.000	1	106.1910	0.000	1	106.1910	0.000	1	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:4:3:1:	4:4:4:	4:3:2:	C[5]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:O[5]-2:	C[5](C[5]N[5]O[5])(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(O[5]Si[5])	C[5](C[5]N[5]O[5])(C[5]C[5]HH)(N[5]C[5]S)(H){1|Si<5>,2|C<4>,4|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO){1|N<3>,1|O<2>,4|H<1>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(O[5]Si[5]){1|F<1>,1|S<4>,4|C<4>,4|H<1>}	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	111.8220	0.000	1	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[5]-3:C[5]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[5]C[5]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]N)(C[5]N[5]C)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[5]C[5]2)(H){1|N<2>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO){3|H<1>,4|C<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]N)(C[5]N[5]C){1|O<1>,1|S<4>,2|H<1>,3|C<3>}	110.9760	0.000	1	110.9760	0.000	1	110.9760	0.000	1	110.9760	0.000	1	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:N[5]-3:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:N[5]-3:C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(C[5]C[5]N[5])(H)	N[5](C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](C[5]C[5,6]N[5]H)(N[5]C[6a]C[5])(C[5]N[5]H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(C[5]C[5]N[5])(H){1|C<2>,1|N<3>,3|C<3>,4|C<4>,7|H<1>}	N[5](C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC){1|N<3>,2|H<1>,3|C<3>,4|C<4>}	C[5](C[5]C[5,6]N[5]H)(N[5]C[6a]C[5])(C[5]N[5]H){4|C<3>,4|C<4>}	111.7780	0.000	1	111.7780	0.000	1	111.7780	0.000	1	111.7780	0.000	1	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(C[5]O[5]O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]C)(O)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(C[5]O[5]O){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]C)(O){2|C<3>,4|C<4>}	114.7280	0.000	1	114.7280	0.000	1	114.7280	0.000	1	114.7280	0.000	1	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:N[5]-3:	C[5](C[5]C[5]CC)(C[5]N[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]C[5]CC)(CC3)	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)2	C[5](C[5]C[5]CC)(C[5]N[5]2)(N[5]C[5]C)(H){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5]C[5]2H)(C[5]C[5]CC)(CC3){2|C<4>,2|H<1>,2|N<3>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)2{7|C<4>}	114.1975	1.091	2	114.1975	1.190	2	113.4733	2.168	3	113.4733	2.168	3	112.0380	5.924	10	112.3643	11.681	544
474	542	818	0:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:N[5]-3:	C[5](C[5]C[5]CC)(C[5]N[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]C[5]CC)(CCCH)	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)2	C[5](C[5]C[5]CC)(C[5]N[5]2)(N[5]C[5]C)(H){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5]C[5]2H)(C[5]C[5]CC)(CCCH){2|C<4>,2|H<1>,2|N<3>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)2{7|C<4>}	112.0250	0.000	1	112.0250	0.000	1	113.4733	2.168	3	113.4733	2.168	3	112.0380	5.924	10	112.3643	11.681	544
474	542	818	5:SP3_SP2_SP2	C[3x5]	N[5,5]	C[5]	3:4:3:4:	3:4:2:	4:3:1:	N[5,5]-3:C[5,5]-4:C[5]-3:C[5]-4:	C[5,6a]-3:C[3x5]-4:O[5]-2:	C[3x5]-4:C[5,6a]-3:O-1:	C[3x5](N[5,5]C[5,6a]O[5])(C[5,5]C[5]2H)(C[5]C[5,6a]O)(C[5]N[5]HH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(O[5]C[5])	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[3x5](N[5,5]C[5,6a]O[5])(C[5,5]C[5]2H)(C[5]C[5,6a]O)(C[5]N[5]HH){2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	104.3720	0.000	1	104.3720	0.000	1	104.3720	0.000	1	104.3720	0.000	1	104.3720	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,3x6]	N[5,6,6]	C[5]	3:4:3:3:	4:3:4:	4:3:1:	N[5,6,6]-3:C[6,6]-4:C[5]-3:N[6,6]-3:	C[5,3x6]-4:C[5,6a]-3:C[6,6]-4:	C[5,3x6]-4:C[5,6a]-3:O-1:	C[5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6,6]C[6]2)	N[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[6]2O)	C[5](C[5,3x6]N[5,6,6]C[6,6]N[6,6])(C[5,6a]C[5,6a]C[6a])(O)	C[5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6,6]C[6]2){1|O<1>,1|O<2>,2|C<3>,3|C<4>,6|H<1>}	N[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[6]2O){1|O<1>,3|C<3>,4|C<4>,5|H<1>}	C[5](C[5,3x6]N[5,6,6]C[6,6]N[6,6])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,3|C<3>,5|C<4>}	102.4810	0.000	1	102.4810	0.000	1	102.4810	0.000	1	102.4810	0.000	1	102.4810	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,3x6]	N[5]	C[5,6,6]	3:3:3:3:	4:3:4:	4:4:3:	C[5,6,6]-3:C[6,6]-3:C[6,6]-3:N[5]-3:	C[5,3x6]-4:C[5]-3:C-4:	C[5,3x6]-4:C[6,6]-4:C[5]-3:	C[5,3x6](C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)2(N[5]C[5]C)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]O)(CC[6a]CH)	C[5,6,6](C[5,3x6]C[6,6]2N[5])(C[6,6]C[3x6]HH)(C[5]C[5]C)	C[5,3x6](C[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]H)2(N[5]C[5]C){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]O)(CC[6a]CH){2|C<3>,2|C<4>,2|H<1>}	C[5,6,6](C[5,3x6]C[6,6]2N[5])(C[6,6]C[3x6]HH)(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	102.3200	0.000	1	102.3200	0.000	1	102.3200	0.000	1	102.3200	0.000	1	102.3200	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6,6]	N[5,6]	C[5,5]	3:3:3:4:	4:3:3:	4:3:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){3|H<1>,4|C<3>,4|C<4>}	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	99.7360	0.000	1	99.7360	0.000	1	99.7360	0.000	1	99.7360	0.000	1	100.2725	0.576	2	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6,6]	N[5,6]	C[5,5]	3:3:3:4:	4:3:4:	4:3:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<1>,2|C<3>,2|C<4>,9|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH){3|H<1>,4|C<3>,4|C<4>}	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|H<1>,1|O<1>,2|C<3>,5|C<4>}	100.8090	0.000	1	100.8090	0.000	1	100.8090	0.000	1	100.8090	0.000	1	100.2725	0.576	2	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[5,6]	3:3:2:1:	4:4:3:	4:3:1:	N[5,5]-3:C[5,6]-3:S[5,6]-2:H-1:	Si[5,5,6]-4:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:N[5,6]-3:H-1:	C[5,5,6](N[5,5]Si[5,5,6]C[6a])(C[5,6]N[5,6]H)(S[5,6]S[5,6])(H)	N[5,5](Si[5,5,6]N[5,6]S[5,6]N)(C[5,5,6]C[5,6]S[5,6]H)(C[6a]C[6a]2)	C[5,6](C[5,5,6]N[5,5]S[5,6]H)(N[5,6]Si[5,5,6]C[6a])(H)	C[5,5,6](N[5,5]Si[5,5,6]C[6a])(C[5,6]N[5,6]H)(S[5,6]S[5,6])(H){1|N<2>,3|C<3>}	N[5,5](Si[5,5,6]N[5,6]S[5,6]N)(C[5,5,6]C[5,6]S[5,6]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	C[5,6](C[5,5,6]N[5,5]S[5,6]H)(N[5,6]Si[5,5,6]C[6a])(H){1|N<2>,1|S<2>,3|C<3>}	108.4360	0.000	1	108.4360	0.000	1	108.4360	0.000	1	108.4360	0.000	1	102.0102	24.762	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[5,6]	3:3:3:1:	4:4:3:	4:3:3:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(H)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(C[6a]C[6a]2)	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(H){2|H<1>,5|C<3>}	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|H<1>,3|C<3>}	98.0804	0.228	2	98.0804	0.052	2	98.0804	0.052	2	98.0804	0.052	2	102.0102	24.762	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[5,6]	3:3:3:3:	4:4:3:	4:4:3:	C[5,6]-3:N[5,5]-3:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](C[5,6]C[5]C[6])(N[5,5]C[5]2)(C[5]C[5]H)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[5,6](C[5,5,6]N[5,5]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]H)	C[5,5,6](C[5,6]C[5]C[6])(N[5,5]C[5]2)(C[5]C[5]H)(C[6]C[6]H){1|C<4>,1|N<3>,1|O<1>,6|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]N[5,5]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	103.4440	0.000	1	103.4440	0.000	1	103.4440	0.000	1	103.4440	0.000	1	102.0102	24.762	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[5]	3:3:3:3:	4:4:3:	4:3:1:	C[5,6]-3:N[5,5]-3:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6](C[5,6]C[5]C[6])(N[5,5]C[5]2)(C[5]C[5]H)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]H)(H)	C[5,5,6](C[5,6]C[5]C[6])(N[5,5]C[5]2)(C[5]C[5]H)(C[6]C[6]H){1|C<4>,1|N<3>,1|O<1>,6|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]H)(H){1|C<4>,3|C<3>,3|H<1>}	102.6970	0.000	1	102.6970	0.000	1	102.6970	0.000	1	102.6970	0.000	1	102.0895	0.195	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-3:C[6]-3:	C[5,5,6]-4:B[5]-4:C[5]-3:	C[5,5,6]-4:N[5]-3:S-1:	C[5,5,6](C[5,6]C[6]S[5]H)(N[5,5]B[5]C[5])(C[5]N[5]S)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C)	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(N[5]C[6a]B[5])(S)	C[5,5,6](C[5,6]C[6]S[5]H)(N[5,5]B[5]C[5])(C[5]N[5]S)(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C){1|S<1>,2|H<1>,5|C<3>}	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(N[5]C[6a]B[5])(S){1|S<2>,2|H<1>,7|C<3>}	101.9500	0.263	2	101.9500	0.069	2	101.9500	0.069	2	101.9500	0.069	2	102.0895	0.195	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C[5]	4:3:3:3:	4:4:3:	4:3:3:	C[5,6]-4:C[5]-3:N[5,5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6a]-3:C[5]-3:	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[6a]C[6a]2)(C[5]C[5]I)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H){1|I<1>,2|C<4>,2|O<1>,3|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[6a]C[6a]2)(C[5]C[5]I){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	101.7610	0.000	1	101.7610	0.000	1	101.7610	0.000	1	101.7610	0.000	1	102.0895	0.195	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[5]	3:4:3:2:	4:3:4:	4:3:1:	N[5,6]-3:C[5,6]-4:C[5]-3:O[5]-2:	C[5,5,6]-4:C[5,6a]-3:C[6]-4:	C[5,5,6]-4:C[5,6a]-3:O-1:	C[5,5,6](N[5,6]C[5,6a]C[6])(C[5,6]C[5]O[6]H)(C[5]C[5,6a]O)(O[5]C[5])	N[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)	C[5](C[5,5,6]C[5,6]N[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5,6](N[5,6]C[5,6a]C[6])(C[5,6]C[5]O[6]H)(C[5]C[5,6a]O)(O[5]C[5]){1|C<4>,2|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,5,6]C[5,6]N[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	103.1630	0.000	1	103.1630	0.000	1	103.1630	0.000	1	103.1630	0.000	1	103.1630	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]N[5]S)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]N[5])(N[5]C[5]C)(O)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(C[5]N[5]O)(N[5]C[5]H){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	N[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]N[5]S)(H){1|Cl<1>,1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[5](C[5,5,6]C[5,5,6]C[5,6]N[5])(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|S<1>,2|C<4>,3|H<1>}	100.5190	0.000	1	100.5190	0.000	1	100.5190	0.000	1	100.5190	0.000	1	100.5190	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:2:4:	4:4:3:	4:3:2:	N[5,5]-3:C[5]-3:O[5]-2:C-4:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-2:	C[5,5](N[5,5]C[5]2)(C[5]C[5]O)(O[5]C[5])(CH3)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5]H)(OC)	C[5,5](N[5,5]C[5]2)(C[5]C[5]O)(O[5]C[5])(CH3){1|C<3>,1|O<1>,4|H<1>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5,5]N[5,5]O[5]C)(C[5]C[5]H)(OC){1|O<1>,2|C<4>}	102.6620	0.000	1	102.6620	0.000	1	102.6620	0.000	1	102.6620	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:3:2:	4:3:2:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(O[5]C[5])	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH){1|H<1>,1|O<1>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(O[5]C[5]){4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO){5|C<3>}	99.6270	0.000	1	99.6270	0.000	1	99.6270	0.000	1	99.6270	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:3:4:	3:4:3:	3:4:1:	N[5,5]-3:C[5]-3:C[5]-3:P-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]P)(O)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3){1|Cl<1>,1|O<1>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]P)(O){1|Cl<1>,1|H<1>,4|C<3>}	104.9410	0.000	1	104.9410	0.000	1	104.9410	0.000	1	104.9410	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:3:4:	3:4:3:	4:3:1:	N[5,5]-3:C[5]-3:C[5]-3:P-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-3:Cl-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]P)(C[5]C[5]Cl)(Cl)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3){1|Cl<1>,1|O<1>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,5]N[5,5]C[5]P)(C[5]C[5]Cl)(Cl){2|C<3>,2|O<1>}	102.8590	0.000	1	102.8590	0.000	1	102.8590	0.000	1	102.8590	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:3:4:	3:4:3:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]C)(CH3)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]C)(CH3){1|N<3>,1|O<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CHH){1|H<1>,5|C<3>}	102.5430	0.472	2	102.5430	0.223	2	102.5430	0.223	2	102.5430	0.223	2	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:3:4:	4:4:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,6]-4:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	C[5](C[5,6]C[6,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,6]C[6,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	104.6630	0.000	1	104.6630	0.000	1	104.1050	0.623	2	104.1050	0.623	2	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:3:4:	4:4:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,6]-4:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH)	C[5](C[5,6]C[6,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,6]C[6,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O){1|C<3>,1|O<1>,1|O<3>,1|S<2>,2|C<4>,5|H<1>}	103.5470	0.000	1	103.5470	0.000	1	104.1050	0.623	2	104.1050	0.623	2	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:3:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	103.2675	0.187	2	103.2675	0.035	2	103.2468	0.017	4	103.2468	0.017	4	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:3:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,3|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	103.2260	0.120	2	103.2260	0.014	2	103.2468	0.017	4	103.2468	0.017	4	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:4:4:	3:4:2:	3:4:1:	N[5,5]-3:C[5]-3:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:O[5]-2:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]HH)(CHHN)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(O[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(O)	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]HH)(CHHN){1|C<4>,1|H<1>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	104.0990	0.000	1	104.0990	0.000	1	104.0990	0.000	1	104.0990	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:3:4:4:	3:4:2:	4:3:1:	N[5,5]-3:C[5]-3:C[3]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:O[5]-2:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[3]C[3]2H)(C[5]C[5]CN)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3]C[5]2)(O[5]C[5])	C[5](C[5,5]N[5,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[3]C[3]2H)(C[5]C[5]CN){1|O<1>,2|C<3>,4|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3]C[5]2)(O[5]C[5]){1|N<3>,2|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[5](C[5,5]N[5,5]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	104.6170	0.000	1	104.6170	0.000	1	104.6170	0.000	1	104.6170	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O[5]-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(H)	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(H){1|C<4>,1|O<1>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(C[5]C[5]O){1|O<1>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(O){1|C<3>,2|C<4>,3|H<1>}	102.1770	0.000	1	102.1770	0.000	1	102.1770	0.000	1	102.1770	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:2:3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O[5]-2:C-3:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H){1|O<1>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	100.9483	0.210	4	100.9483	0.044	4	100.9483	0.044	4	100.9483	0.044	4	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]S)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)(H){1|O<1>,1|S<3>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|O<1>,1|S<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]S)(O){1|O<1>,2|C<4>,2|H<1>}	104.3160	0.000	1	104.3160	0.000	1	104.3160	0.000	1	102.8820	1.657	3	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]N[5]O)(H)	N[5,5](C[5,5]C[5]2H)(C[5]S[5]CH)(C[5]N[5]S)	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]C)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]N[5]O)(H){1|H<1>,1|S<1>,2|C<4>}	N[5,5](C[5,5]C[5]2H)(C[5]S[5]CH)(C[5]N[5]S){1|C<4>,1|O<1>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|S<1>,1|S<2>,2|H<1>}	101.8270	0.000	1	101.8270	0.000	1	101.8270	0.000	1	102.8820	1.657	3	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]H)(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]H)(H)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]H)(H){1|C<3>,1|O<1>,2|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){2|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]H)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	102.5030	0.000	1	102.5030	0.000	1	102.5030	0.000	1	102.8820	1.657	3	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:3:2:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-2:	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(H)	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(OH)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]C)(OH){1|C<4>,1|O<1>,1|S<2>,2|H<1>}	101.7390	0.000	1	101.7390	0.000	1	101.7390	0.000	1	101.7390	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:4:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:O-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CO)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CO)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	103.8210	0.000	1	103.8210	0.000	1	103.8210	0.000	1	103.8210	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:2:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]H)(OH)	N[5,5](C[5,5]C[5]2O)(C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]O)(C[5]C[5]H)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]H)(OH){1|C<4>,1|O<1>,4|H<1>}	N[5,5](C[5,5]C[5]2O)(C[5]C[5]CH)(C[5]C[5]O){6|H<1>}	C[5](C[5,5]N[5,5]C[5]O)(C[5]C[5]H)(H){1|O<1>,2|C<4>,2|H<1>}	102.4730	0.000	1	102.4730	0.000	1	102.4730	0.000	1	102.4730	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]N[5]O)	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[6a]C[5]2)(C[5]N[5]O)	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O)	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[6a]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	102.4230	0.000	1	102.4230	0.000	1	102.4230	0.000	1	102.4230	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:3:	4:3:2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-2:	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	102.1870	0.000	1	102.1870	0.000	1	101.7510	0.340	3	101.7510	0.340	3	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:3:	4:3:2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-2:	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,3|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	101.9770	0.000	1	101.9770	0.000	1	101.7510	0.340	3	101.7510	0.340	3	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:3:	4:3:2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-2:	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,3|O<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<2>,2|O<1>,3|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|C<4>,1|O<1>,1|S<4>,2|H<1>}	101.0890	0.000	1	101.0890	0.000	1	101.7510	0.340	3	101.7510	0.340	3	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	3:4:3:4:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:C-4:	C[5,6]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(C[5]N[5]O)(CH3)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2C)(C[5]N[5]O)	C[5](C[5,5]N[5,5]C[5]C)(N[5]C[6a]C[5])(O)	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2C)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	102.8880	0.000	1	102.8880	0.000	1	102.8880	0.000	1	102.8880	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	4:3:3:1:	4:3:3:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(C[5]N[5]O)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(C[5]N[5]O)	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(C[5]N[5]O)(H){1|C<2>,1|C<4>,2|C<3>,2|N<3>,2|O<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(C[5]N[5]O){1|C<2>,1|C<4>,1|O<1>,2|C<3>}	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]C)(O){1|O<1>,4|C<3>}	102.7150	0.000	1	102.7150	0.000	1	102.7150	0.000	1	102.7150	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	4:3:3:2:	3:4:4:	4:3:1:	C[3,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH)	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	104.0600	0.000	1	104.0600	0.000	1	104.0600	0.000	1	104.0600	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	4:3:3:2:	4:3:3:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:N[5]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]N[5])(C[5]N[5]O)(OC)	N[5,5](C[5,5]C[5,5]C[5]O)(N[5]C[5,5]H)(C[5]N[5]S)	C[5](C[5,5]C[5,5]N[5,5]O)(N[5]C[5]H)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]N[5])(C[5]N[5]O)(OC){1|C<3>,1|S<1>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]O)(N[5]C[5,5]H)(C[5]N[5]S){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]N[5,5]O)(N[5]C[5]H)(O){1|H<1>,1|N<3>,1|S<1>,2|C<4>}	101.0535	0.487	2	101.0535	0.237	2	101.0535	0.237	2	101.0535	0.237	2	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5,5]	C[5]	4:3:3:2:	4:4:3:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC)	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H)	C[5](C[5,5]C[5,6]N[5,5]O)(C[5]C[5]H)(O)	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,6]N[5,5]O)(C[5]C[5]H)(O){1|C<3>,1|H<1>,3|C<4>}	102.1010	0.000	1	102.1010	0.000	1	102.1010	0.000	1	102.1010	0.000	1	102.5510	1.621	35	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5,5]	3:3:2:2:	4:4:3:	4:4:3:	N[5]-3:C[5,5]-3:O[5]-2:O-2:	C[5,5]-4:C[6]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5](N[5]C[5]C[6])(C[5,5]C[5]2)(O[5]C[5,5])(OC)	N[5](C[5,5]C[5,5]O[5]O)(C[6]C[6]2H)(C[5]C[5]O)	C[5,5](C[5,5]N[5]O[5]O)(C[5]C[5,5]HH)(C[5]C[5]C)	C[5,5](N[5]C[5]C[6])(C[5,5]C[5]2)(O[5]C[5,5])(OC){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	N[5](C[5,5]C[5,5]O[5]O)(C[6]C[6]2H)(C[5]C[5]O){4|H<1>,5|C<4>}	C[5,5](C[5,5]N[5]O[5]O)(C[5]C[5,5]HH)(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>}	102.7320	0.000	1	102.7320	0.000	1	102.7320	0.000	1	102.7320	0.000	1	103.8849	27.293	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5,5]	3:3:4:1:	3:4:4:	3:4:3:	C[5,5]-3:N[5]-3:C[5]-4:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]HH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]H)	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]HH)(H){2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]H){1|S<4>,3|C<3>,4|H<1>}	102.2430	0.000	1	102.2430	0.000	1	102.2430	0.000	1	102.2430	0.000	1	103.8849	27.293	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5,5]	3:4:3:1:	4:3:4:	4:3:3:	C[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:N[5]-3:	C[5,5](C[5,5]C[5]N[5])(C[5]C[5,6]HH)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(CH3)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5,6]C[6a])(N[5]C[5]C)	C[5,5](C[5,5]C[5]N[5])(C[5]C[5,6]HH)(N[5]C[5]C)(H){1|N<2>,4|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(CH3){1|C<4>,2|C<3>,2|H<1>}	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>}	99.2017	0.000	1	99.2017	0.000	1	99.2017	0.000	1	99.2017	0.000	1	103.8849	27.293	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5,5]	4:3:3:1:	4:3:1:	3:4:4:	C[5,6]-4:C[5,5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5](C[5,6]C[5,6]C[6,6]C)(C[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(H)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]H)(C[5]C[5,6]HH)	C[5,5](C[5,6]C[5,6]C[6,6]C)(C[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(H){2|C<3>,3|H<1>,4|C<4>}	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]H)(C[5]C[5,6]HH){2|C<3>,3|C<4>,3|H<1>}	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	103.8849	27.293	4	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(N[5]C[5]C)(O[5]C[5])	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]C)(CC[6a]HH)	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(N[5]C[5]C)(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]C)(CC[6a]HH){1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5]O[5])(C[5]C[5]C)(O){2|C<4>,3|C<3>}	103.2270	0.000	1	103.2270	0.000	1	103.2270	0.000	1	103.2270	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:1:	4:3:1:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,6|C<3>}	102.3880	0.000	1	102.3880	0.000	1	102.3880	0.000	1	102.3880	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[5]C[5]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[5]C[5]H){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH){1|O<1>,2|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,2|H<1>,5|C<3>}	102.5280	0.000	1	102.5280	0.000	1	102.5280	0.000	1	102.6455	0.028	2	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:4:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|N<3>,1|O<1>,1|S<4>,4|C<3>}	102.7630	0.000	1	102.7630	0.000	1	102.7630	0.000	1	102.6455	0.028	2	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|H<1>,1|S<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]S)(H){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C){1|N<3>,1|O<1>,1|S<1>,3|H<1>,4|C<3>}	101.8230	0.000	1	101.8230	0.000	1	101.8230	0.000	1	101.8230	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:Ga[5]-3:C[6a]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]Ga[5]H)(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H){1|Ga<3>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<4>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]Ga[5]H)(H){1|Ga<3>,1|N<2>,4|C<3>}	109.9260	0.000	1	109.9260	0.000	1	109.9260	0.000	1	109.9260	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]O[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]O)(CC[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]O[5]O){2|O<1>,2|O<2>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|H<1>,2|O<2>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]O)(CC[6a]O){1|O<2>,2|O<1>,3|C<3>}	103.7480	0.000	1	103.7480	0.000	1	103.7480	0.000	1	103.7480	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	N[5]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:S-1:	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C)	N[5](C[5,5]C[5]N[5]2)(C[5]N[5]S)(CCCH)	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S)	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C){1|C<4>,1|S<1>,2|C<3>}	N[5](C[5,5]C[5]N[5]2)(C[5]N[5]S)(CCCH){1|N<2>,1|S<1>,2|C<3>,2|C<4>}	C[5](C[5,5]N[5]3)(N[5]C[5]C)(S){1|N<2>,1|S<1>,2|C<3>,2|C<4>}	100.9910	0.000	1	100.9910	0.000	1	100.9910	0.000	1	100.9910	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC3)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5]C)(N[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC3){6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|C<4>,1|O<1>,4|C<3>}	102.0655	0.159	2	102.0655	0.025	2	102.0655	0.025	2	102.1037	0.017	3	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|N<3>,1|O<1>,5|C<3>}	102.1800	0.000	1	102.1800	0.000	1	102.1800	0.000	1	102.1037	0.017	3	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	103.4285	1.122	2	103.4285	1.259	2	103.4285	1.259	2	103.4285	1.259	2	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:3:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	100.3320	0.000	1	100.3320	0.000	1	100.3320	0.000	1	100.3320	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:2:	4:3:3:	4:3:1:	N[5]-3:C[5]-4:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]O)(O[5]N[5])	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]N[5]O)	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[5]C)(O)	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(C[5]N[5]O)(O[5]N[5]){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[5]C)(O){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	101.8060	0.000	1	101.8060	0.000	1	101.8060	0.000	1	101.8060	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	101.3632	0.244	4	101.3632	0.059	4	101.2017	0.099	6	101.2017	0.099	6	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	100.8785	0.062	2	100.8785	0.004	2	101.2017	0.099	6	101.2017	0.099	6	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:2:	3:4:1:	3:4:1:	C[5]-4:C[5]-3:N[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(O[5]N[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(O)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(O[5]N[5]){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(H){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(O){1|N<2>,3|H<1>,4|C<3>}	103.5130	0.000	1	103.5130	0.000	1	103.5130	0.000	1	103.5130	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:2:	4:3:4:	4:4:1:	C[5]-4:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:O-1:	C[5,5](C[5]C[5]HH)(C[5]C[5]O)(N[5]C[5]C)(O[5]N[5])	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CC[6a]HH)	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(O)	C[5,5](C[5]C[5]HH)(C[5]C[5]O)(N[5]C[5]C)(O[5]N[5]){1|C<3>,1|O<1>,2|C<4>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(O){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	102.1310	0.000	1	102.3140	0.067	2	102.3140	0.067	2	102.3140	0.067	2	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:2:	4:3:4:	4:4:1:	C[5]-4:C[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:O-1:	C[5,5](C[5]C[5]HH)(C[5]C[5]O)(N[5]C[5]C)(O[5]N[5])	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CC[6a]HH)	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(O)	C[5,5](C[5]C[5]HH)(C[5]C[5]O)(N[5]C[5]C)(O[5]N[5]){1|O<1>,3|C<4>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]CC)(O){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	102.4970	0.000	1	102.3140	0.067	2	102.3140	0.067	2	102.3140	0.067	2	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:3:	4:4:3:	4:4:3:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CHH)	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C){1|C<4>,5|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	102.3090	0.000	1	102.3090	0.000	1	102.3090	0.000	1	102.3090	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:3:3:4:	3:4:1:	4:3:1:	C[5,6]-4:C[5]-3:N[5]-3:C[5]-4:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]C[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]2)(H)	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]C[5]HH){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]2)(H){1|N<3>,1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,5]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	103.2880	0.000	1	103.2880	0.000	1	103.2880	0.000	1	103.2880	0.000	1	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,2|H<1>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,5|H<1>}	101.0350	0.000	1	101.0827	0.007	3	100.9950	0.035	4	100.8788	0.094	5	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,4|H<1>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	101.1065	0.103	2	101.0827	0.007	3	100.9950	0.035	4	100.8788	0.094	5	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O)	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]H){1|O<1>,5|H<1>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O){1|O<1>,2|C<4>,5|H<1>}	100.7320	0.000	1	100.7320	0.000	1	100.9950	0.035	4	100.8788	0.094	5	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:S-1:	C[5,5](C[5]C[5]HH)2(C[5]N[5]S)(N[5]C[5]H)	N[5](C[5,5]C[5]3)(C[5]N[5]S)(H)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(S)	C[5,5](C[5]C[5]HH)2(C[5]N[5]S)(N[5]C[5]H){1|S<1>,5|H<1>}	N[5](C[5,5]C[5]3)(C[5]N[5]S)(H){1|S<1>,2|C<4>,5|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(S){1|S<1>,2|C<4>,5|H<1>}	100.4140	0.000	1	100.4140	0.000	1	100.4140	0.000	1	100.8788	0.094	5	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:3:	4:4:1:	C[5]-4:C[5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-4:O-1:	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(N[5]C[6a]C[5])(C[5]C[5]O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]C[5]O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CC)(O)	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(N[5]C[6a]C[5])(C[5]C[5]O){1|O<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<4>,4|C<3>,5|H<1>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CC)(O){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	101.2050	0.229	2	101.2050	0.052	2	101.2050	0.052	2	101.2050	0.052	2	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:4:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(CC[6]HH)	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O)	C[5,5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(C[5]N[5]O)(N[5]C[5]C){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(CC[6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	101.4658	1.710	4	101.4658	2.925	4	101.4658	2.925	4	101.4658	2.925	4	102.0626	2.890	37	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[5]	3:3:3:4:	4:4:3:	4:3:3:	N[5,6,6]-3:C[5]-3:C[6]-3:C[6]-4:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6,6]-4:C[5]-3:C[6a]-3:	C[5,6,6](N[5,6,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6]C[6,6a]O)(C[6]C[6]HH)	N[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)	C[5](C[5,6,6]N[5,6,6]C[6]2)(C[5]C[5,6]C)(C[6a]C[6a]2)	C[5,6,6](N[5,6,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6]C[6,6a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,6,6]N[5,6,6]C[6]2)(C[5]C[5,6]C)(C[6a]C[6a]2){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	100.3040	0.000	1	100.3040	0.000	1	100.3040	0.000	1	100.3040	0.000	1	101.6320	3.527	2	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[5]	4:3:3:4:	4:4:3:	4:3:1:	C[3x6]-4:N[5,6,6]-3:C[5]-3:C-4:	C[3x6]-4:C[5,6,6]-4:C[5]-3:	C[5,6,6]-4:C[5]-3:O-1:	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5,6,6]C[3x6]C[5])(C[5]C[5]O)(CCHH)	N[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]C[5]C)(C[5]C[5]H)	C[5](C[5,6,6]N[5,6,6]C[3x6]C)(C[5]C[5]H)(O)	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5,6,6]C[3x6]C[5])(C[5]C[5]O)(CCHH){1|C<4>,2|C<3>,5|H<1>}	N[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[5,6,6]C[3x6]C[5]C)(C[5]C[5]H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6,6]N[5,6,6]C[3x6]C)(C[5]C[5]H)(O){1|C<3>,2|C<4>,2|H<1>}	102.9600	0.000	1	102.9600	0.000	1	102.9600	0.000	1	102.9600	0.000	1	101.6320	3.527	2	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:3:	4:3:3:	C[5,6]-3:N[5,6]-3:C[6,6]-4:H-1:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:	C[5,6,6](C[5,6]C[6,6a]C[5])(N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)(H)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]2)(C[6]O[6]O)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]C[6a])	C[5,6,6](C[5,6]C[6,6a]C[5])(N[5,6]C[5,6]C[6])(C[6,6]C[6]2H)(H){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]2)(C[6]O[6]O){2|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]C[6a]){2|C<4>,2|H<1>,7|C<3>}	103.7890	0.314	2	103.7890	0.099	2	103.7890	0.099	2	103.7890	0.099	2	103.7890	0.099	2	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6,6]-4:O[6]-2:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6a]-3:C[5]-3:	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2C)(O[6]C[6])	N[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6]N[5,6]O[6])(C[6a]C[6a]2)(C[5]C[5]H)	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2C)(O[6]C[6]){2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6,6]C[6,6]N[5,6]O[6])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,1|N<3>,1|O<1>,3|C<3>,4|C<4>}	101.9870	0.112	2	101.9870	0.012	2	101.9870	0.012	2	101.9870	0.012	2	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	3:3:4:3:	4:4:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6,6]-4:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6a]-3:C[5]-3:	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2H)(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]I)	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2H)(C[6]C[6]H){1|C<4>,1|I<1>,1|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|I<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]I){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	101.5190	0.000	1	101.5190	0.000	1	101.5190	0.000	1	101.5190	0.000	1	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6]-3:C[6,6]-4:C[5]-3:N[6]-3:	C[5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,6,6]-4:C[5,6a]-3:O-1:	C[5,6,6](N[5,6]C[5,6a]C[6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6]C[6]C)	N[5,6](C[5,6,6]C[6,6]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[5](C[5,6,6]C[6,6]N[5,6]N[6])(C[5,6a]C[5,6a]C[6a])(O)	C[5,6,6](N[5,6]C[5,6a]C[6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|O<1>,3|C<3>,3|H<1>,4|C<4>}	C[5](C[5,6,6]C[6,6]N[5,6]N[6])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,4|C<3>,4|C<4>}	101.9840	0.000	2	101.9840	0.000	2	101.9840	0.000	2	101.9840	0.000	2	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	3:4:3:3:	4:4:3:	4:3:3:	C[6,6a]-3:C[6,6]-4:N[5,6]-3:C[5]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6a]-3:C[5]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[6a]C[6a]2)(C[5]C[5]I)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5]){1|I<1>,1|O<1>,4|H<1>,7|C<3>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O){1|H<1>,1|I<1>,6|C<3>}	C[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[6a]C[6a]2)(C[5]C[5]I){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	101.0845	0.456	2	101.0845	0.208	2	101.0845	0.208	2	101.0845	0.208	2	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[6,6]-4:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]H)(C[6]C[6]O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]H)(H)	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]H)(C[6]C[6]O){1|O<1>,4|C<3>,5|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	101.4460	0.000	1	101.4460	0.000	1	101.4460	0.000	1	101.4460	0.000	1	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	4:3:3:3:	4:4:3:	4:3:3:	C[6,6]-4:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6a]-3:C[5]-3:	C[5,6,6](C[6,6]C[6]O[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]Br)	C[5,6,6](C[6,6]C[6]O[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|Br<1>,1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|Br<1>,1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]Br){1|C<4>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	102.8060	0.000	1	102.8060	0.000	1	102.8060	0.000	1	102.8060	0.000	1	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	4:3:3:3:	4:4:3:	4:3:4:	C[6,6]-4:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[5]-3:C-4:	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6]O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]H)(CCHH)	C[5,6,6](C[6,6]C[5a,6]C[6]H)(N[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6]O){1|O<1>,4|C<3>,5|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]H)(CCHH){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	101.3200	0.000	1	101.3200	0.000	1	101.3200	0.000	1	101.3200	0.000	1	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[5]	4:3:3:4:	4:4:3:	4:3:3:	C[6,6]-4:N[5,6]-3:C[5]-3:C[6]-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6a]-3:C[5]-3:	C[5,6,6](C[6,6]C[6]O[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]BrH)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]Br)	C[5,6,6](C[6,6]C[6]O[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]BrH){1|Br<1>,1|C<4>,1|O<1>,1|O<2>,3|C<3>,4|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|Br<1>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]Br){1|Br<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1	101.7282	0.277	11	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6,6]	N[5]	C[5,6]	3:4:3:3:	4:3:4:	4:4:3:	C[6,6a]-3:C[6,6]-4:C[5,6]-3:N[5]-3:	C[5,6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5]C[6])(N[5]C[5]C)	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH)	C[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[6]C[6,6a]HH)(C[5]C[5]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5]C[6])(N[5]C[5]C){1|O<1>,5|C<3>,5|H<1>}	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[6]C[6,6a]HH)(C[5]C[5]H){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	101.2980	0.000	1	101.2980	0.000	1	101.2980	0.000	1	101.2980	0.000	1	101.2980	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6,6]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5,6,6]-3:C[6,6a]-3:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6,6,6a]-3:	C[5,6]-4:C[5]-3:C-3:	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(H)	N[5,6,6](C[5,6]C[6,6a]C[5]H)2(C[6,6,6a]C[6,6a]2)	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO)	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(H){2|H<1>,6|C<3>}	N[5,6,6](C[5,6]C[6,6a]C[5]H)2(C[6,6,6a]C[6,6a]2){8|C<3>}	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO){1|H<1>,4|C<3>}	101.6495	0.080	2	101.6495	0.006	2	101.6495	0.006	2	101.6495	0.006	2	100.9129	1.631	3	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6,6]	C[5]	3:4:3:1:	4:4:3:	4:3:3:	N[5,6,6]-3:C[6]-4:C[5]-3:H-1:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5]-3:C-3:	C[5,6](N[5,6,6]C[5,6,6]C[6])(C[6]C[6]HH)(C[5]C[5]C)(H)	N[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO)	C[5,6](N[5,6,6]C[5,6,6]C[6])(C[6]C[6]HH)(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5,6,6](C[5,6,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(C[6]C[6,6a]O){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO){2|C<4>,2|H<1>,4|C<3>}	99.4398	0.000	1	99.4398	0.000	1	99.4398	0.000	1	99.4398	0.000	1	100.9129	1.631	3	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:3:	4:4:3:	N[5,6]-3:C[5,6]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	101.8588	0.701	4	101.9022	0.328	6	101.9489	0.232	9	101.9489	0.232	9	101.7027	0.812	10	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:3:	4:4:3:	N[5,6]-3:C[5,6]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H){1|O<2>,3|C<3>,3|H<1>}	101.9890	0.375	2	101.9022	0.328	6	101.9489	0.232	9	101.9489	0.232	9	101.7027	0.812	10	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:3:	4:4:3:	N[5,6]-3:C[5,6]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O)	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H){1|O<2>,3|C<3>,3|H<1>}	101.7160	0.000	1	101.7160	0.000	1	101.9489	0.232	9	101.9489	0.232	9	101.7027	0.812	10	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:3:	4:4:3:	N[5,6]-3:C[5,6]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H){1|O<2>,1|S<2>,2|H<1>,3|C<3>}	102.2055	0.125	2	102.2055	0.016	2	101.9489	0.232	9	101.9489	0.232	9	101.7027	0.812	10	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:4:3:2:	4:3:3:	4:2:3:	N[5,6]-3:C[6]-4:C[5,6]-3:C-2:	C[5,6]-4:C[5,6]-3:C[6]-3:	C[5,6]-4:N[5]-2:C[6]-3:	C[5,6](N[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]C[6]N[5])(CN)	N[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[6]N[5])(C[6]C[6]H)	C[5,6](C[5,6]N[5,6]C[6]C)(N[5]C[5,6])(C[6]C[6]C)	C[5,6](N[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]C[6]N[5])(CN){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,6]C[6]C)(C[5,6]C[6]N[5])(C[6]C[6]H){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]N[5,6]C[6]C)(N[5]C[5,6])(C[6]C[6]C){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	99.4872	0.000	1	99.4872	0.000	1	99.4872	0.000	1	99.4872	0.000	1	101.7027	0.812	10	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:2:4:	3:4:3:	3:4:1:	N[5,6]-3:C[5]-3:O[6]-2:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6a]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(O[6]C[6,6a])(CH3)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(O[6]C[6,6a])(CH3){1|O<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]O[6]C)(O){1|H<1>,4|C<3>}	102.5840	0.000	1	102.5840	0.000	1	102.5840	0.000	1	102.5840	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:2:4:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-3:O[6]-2:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:C[5]-3:O-1:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]O)(O[6]C[6])(CCHH)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[6a]C[5])	C[5](C[5,6]N[5,6]O[6]C)(C[5]C[6a]C[5])(O)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]O)(O[6]C[6])(CCHH){1|O<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[6a]C[5]){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,6]N[5,6]O[6]C)(C[5]C[6a]C[5])(O){5|C<3>}	102.8770	0.000	1	102.8770	0.000	1	102.8770	0.000	1	102.8770	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:2:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a])	N[5,6](C[5,6]C[6a]C[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O)	C[5](C[5,6]N[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a]){1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O){1|H<1>,7|C<3>}	C[5](C[5,6]N[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CHH){1|H<1>,6|C<3>}	103.3010	0.000	1	103.3010	0.000	1	103.3010	0.000	1	103.3010	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:2:	4:4:3:	4:4:1:	N[5,6]-3:C[5]-3:C[6]-3:S-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]N[6]O)(SC)	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]CH)(C[6]C[6]O)	C[5](C[5,6]N[5,6]C[6]S)(C[5]C[5]HH)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]N[6]O)(SC){1|O<1>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]CH)(C[6]C[6]O){1|N<3>,2|O<1>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]S)(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	103.2120	0.000	1	103.2120	0.000	1	103.2120	0.000	1	103.2120	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	3:4:3:	4:3:1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(CCH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]C[5]C)(C[6]C[6]C)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(O)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(CCH){1|C<4>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]C[5]C)(C[6]C[6]C){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|N<3>,4|C<3>}	102.4970	0.000	1	102.4970	0.000	1	102.4970	0.000	1	102.4970	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:3:3:	4:3:1:	C[6,6a]-3:N[5,6]-3:C[5]-3:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]N[6]C)	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<2>,3|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]N[6]C){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,7|C<3>}	101.9630	0.000	1	101.9630	0.000	1	101.9630	0.000	1	102.0045	0.003	2	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:3:3:	4:3:1:	C[6a]-3:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[5]-3:O-1:	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]H)(O)	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]H)(O){1|H<1>,1|N<2>,4|C<3>}	102.0460	0.000	1	102.0460	0.000	1	102.0460	0.000	1	102.0045	0.003	2	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CC[6a]H)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CC[6a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	102.3610	0.000	1	102.3610	0.000	1	102.3610	0.000	1	102.5497	0.975	3	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[6a]C[6a]2)(C[5]C[5]H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,6]N[5,6]C[6a]C[6])(C[6a]C[6a]2)(C[5]C[5]H){1|N<3>,2|H<1>,2|O<1>,5|C<3>}	101.6700	0.000	1	101.6700	0.000	1	101.6700	0.000	1	102.5497	0.975	3	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	C[5](C[5,6]N[5,6]C[6a]N[6])(C[5,6a]C[5,6a]C[6a])(CCH)	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){3|H<1>,8|C<3>}	C[5](C[5,6]N[5,6]C[6a]N[6])(C[5,6a]C[5,6a]C[6a])(CCH){2|H<1>,6|C<3>}	103.6180	0.000	1	103.6180	0.000	1	103.6180	0.000	1	102.5497	0.975	3	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[6,6a]-3:N[5,6]-3:C[5]-3:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CC)	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2){3|C<4>,3|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CC){1|O<1>,3|H<1>,6|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,6|C<3>}	103.2680	0.000	1	103.2680	0.000	1	103.2680	0.000	1	103.2680	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:4:3:	3:4:3:	N[5,6]-3:C[5]-3:C[6]-3:C[6]-3:	C[5,6,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-3:C[5,6]-4:C[6a]-3:	C[5,6](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]C[6a])(C[6]C[6]H)2	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]2)(C[6]O[6]O)	C[5](C[5,6]C[5,6,6]C[6,6a])(C[5,6]N[5,6]C[6]2)(C[6a]C[6a]2)	C[5,6](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]C[6a])(C[6]C[6]H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5,6]C[5]C[6]2)(C[6]O[6]O){2|C<4>,3|H<1>,4|C<3>}	C[5](C[5,6]C[5,6,6]C[6,6a])(C[5,6]N[5,6]C[6]2)(C[6a]C[6a]2){1|C<4>,5|H<1>,7|C<3>}	100.2010	0.017	2	100.2010	0.000	2	100.2010	0.000	2	100.2010	0.000	2	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:4:3:	4:3:4:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]H)(CH3)	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO){1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]H)(CH3){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	102.3060	0.000	1	102.3060	0.000	1	102.3060	0.000	1	102.3060	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:4:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HN)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HN){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CHH){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	101.8550	0.000	1	101.8550	0.000	1	101.8550	0.000	1	101.8550	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:4:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CH)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CH){1|O<1>,3|H<1>,6|C<3>}	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,3|H<1>,5|C<3>}	102.9490	0.006	2	102.9490	0.000	2	102.9490	0.000	2	102.9490	0.000	2	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:4:	4:4:3:	4:2:1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:S[5]-2:O-1:	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5]C[6])(C[5]S[5]O)(CCHH)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]S[5]S)	C[5](C[5,6]C[5a,6]N[5,6]C)(S[5]C[5])(O)	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5]C[6])(C[5]S[5]O)(CCHH){1|C<4>,1|S<1>,2|C<3>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]S[5]S){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(S[5]C[5])(O){1|C<3>,1|C<4>,1|N<3>,1|S<1>}	106.1075	0.211	4	106.1075	0.045	4	106.1075	0.045	4	106.1075	0.045	4	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-3:C-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CF3)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]N[6]O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CF3){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]N[6]O){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO){2|H<1>,3|C<3>}	100.8650	0.000	2	100.8650	0.000	2	100.8650	0.000	2	100.8650	0.000	2	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:3:4:	4:4:3:	4:3:4:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CC[6a]HH)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]H)(CH3)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]H)(CH3){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	101.6410	0.000	1	101.6410	0.000	1	101.6410	0.000	1	101.6410	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6]-4:O-2:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]CC)(OH)	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)	C[5](C[5,6]N[5,6]C[6]O)(C[6a]C[6a]2)(C[5]C[5]H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]CC)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]N[5,6]C[6]O)(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,4|C<4>}	100.7377	0.008	3	100.7377	0.000	3	100.7377	0.000	3	100.7377	0.000	3	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:3:4:3:	4:4:3:	4:3:2:	N[5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:N[5]-3:N-2:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]N[5]N)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O)	C[5](C[5,6]N[5,6]C[6a]C[6])(N[5]C[5]C)(NH)	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]N[5]N){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]N[5,6]C[6a]C[6])(N[5]C[5]C)(NH){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	101.4110	0.000	1	101.4110	0.000	1	101.4110	0.000	1	101.4110	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-4:C[5]-3:H-1:	C[6]-4:C[5,6]-4:C[5]-3:	C[5,6]-4:N[5]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[5a,6]HH)(C[5]N[5]O)(H)	N[5,6](C[6]C[5a,6]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]N[5]O)	C[5](C[5,6]N[5,6]C[6]H)(N[5]C[5]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[5a,6]HH)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[6]C[5a,6]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,6]N[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	100.7850	0.000	1	100.7850	0.000	1	100.7850	0.000	1	100.7850	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:4:3:3:	3:4:4:	3:4:1:	N[5,6]-3:C[6]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[5,6a]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]C)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]C)(O){2|C<4>,2|H<1>,3|C<3>}	103.1750	0.000	1	103.1750	0.000	1	103.1750	0.000	1	103.1750	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	3:4:3:4:	4:4:3:	4:3:1:	N[5,6]-3:C[6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:N[5]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O)(CCHH)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]N[5]O)	C[5](C[5,6]N[5,6]C[6]C)(N[5]C[5]C)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]N[5]O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](C[5,6]N[5,6]C[6]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	101.4520	0.000	1	101.4520	0.000	1	101.4520	0.000	1	101.4520	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5]	4:3:3:1:	3:4:3:	4:3:3:	C[5,6]-4:N[5,6]-3:C[5]-3:H-1:	C[5,6a]-3:C[5,6]-4:C[5,6]-3:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6](C[5,6]C[5,6a]C[5]C[6])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]C)(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]N[5])	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a])	C[5,6](C[5,6]C[5,6a]C[5]C[6])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]C)(H){2|N<2>,7|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]N[5]){1|H<1>,8|C<3>}	C[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a]){1|H<1>,6|C<3>}	104.0610	0.000	1	104.0610	0.000	1	104.0610	0.000	1	104.0610	0.000	1	102.5236	2.950	32	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:3:2:2:	4:3:4:	4:4:3:	C[5,6]-3:N[5]-3:O[6]-2:O-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6](C[5,6]C[5]C[6])(N[5]C[5]C)(O[6]C[6])(OC)	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3)	C[5,6](C[5,6]N[5]O[6]O)(C[6]C[6]HH)(C[5]C[5]C)	C[5,6](C[5,6]C[5]C[6])(N[5]C[5]C)(O[6]C[6])(OC){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3){1|C<3>,2|C<4>}	C[5,6](C[5,6]N[5]O[6]O)(C[6]C[6]HH)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	104.5620	0.244	3	104.5620	0.059	3	104.5620	0.059	3	104.5620	0.059	3	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6]-3:N[5]-3:N[6]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6]-3:C[5]-3:	C[5,6](C[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])(C[6a]C[6a]2)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O)	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6]C[6a]N[6])(C[5]C[5]O)	C[5,6](C[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|O<1>,7|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|H<1>,7|C<3>}	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6]C[6a]N[6])(C[5]C[5]O){1|O<1>,8|C<3>}	103.2595	0.643	2	103.2595	0.413	2	103.2595	0.413	2	103.2595	0.413	2	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:3:3:4:	4:3:3:	3:4:3:	N[5a,6]-3:C[5,6]-3:N[5]-3:C-4:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(CHHN)	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5a,6]N[5]C)(C[6]C[6]H)	C[5,6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(CHHN){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5a,6]N[5]C)(C[6]C[6]H){1|N<3>,3|H<1>,4|C<3>}	103.7680	0.000	1	103.7680	0.000	1	103.7680	0.000	1	103.7680	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:3:4:1:	3:4:3:	3:4:3:	C[5,6]-3:N[5]-3:C[6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]H)	C[5,6](C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO){3|H<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]H){4|H<1>,5|C<3>}	103.4690	0.000	1	103.4690	0.000	1	103.4690	0.000	1	103.4690	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:3:4:1:	4:4:4:	4:3:4:	C[5,6]-3:N[5]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6](C[5,6]C[5]C[6])(N[5]C[5,6]S)(C[6]C[6]HH)(H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5,6]H)(C[6]C[6]HH)	C[5,6](C[5,6]C[5]C[6])(N[5]C[5,6]S)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5,6]H)(C[6]C[6]HH){1|C<3>,1|S<4>,2|C<4>,4|H<1>}	101.1370	0.000	1	101.1370	0.000	1	101.1370	0.000	1	101.1370	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:3:4:3:	4:4:3:	3:4:3:	C[5,6]-3:N[5]-3:C[6]-4:C-3:	C[5,6]-4:C[5]-4:C[6a]-3:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6](C[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(C[6]N[6]HH)(CHO)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]H)	C[5,6](C[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(C[6]N[6]HH)(CHO){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]H){1|N<3>,4|C<3>,4|H<1>}	102.5810	0.000	1	102.5810	0.000	1	102.5810	0.000	1	102.5810	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:3:1:	4:3:3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:N[6]-3:	C[5,6](C[5,6]C[5]N[6])(C[6]C[6]CH)(N[5]C[5]H)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(N[6]C[6]C)	C[5,6](C[5,6]C[5]N[6])(C[6]C[6]CH)(N[5]C[5]H)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(N[6]C[6]C){1|O<1>,2|C<4>,4|H<1>}	101.6135	0.262	2	101.6135	0.069	2	101.6135	0.069	2	101.6135	0.069	2	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:3:4:	3:4:2:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[6]-3:C[5,6]-4:N[5]-2:	C[5,6](C[5,6]C[6]N[5])(C[6]C[6,6a]HH)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(CH3)	C[5,6](C[6]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(N[5]C[5])	C[5,6](C[5,6]C[6]N[5])(C[6]C[6,6a]HH)(N[5]C[5]C)(H){1|N<3>,3|C<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(CH3){2|C<3>,2|H<1>}	C[5,6](C[6]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(N[5]C[5]){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	103.6070	0.000	1	103.6070	0.000	1	103.6070	0.000	1	103.6070	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:3:4:	3:4:3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6](C[5,6]C[6,6a]C[5])(C[6]C[5a,6]HH)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CH3)	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]C)	C[5,6](C[5,6]C[6,6a]C[5])(C[6]C[5a,6]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]C){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	102.9730	0.000	1	102.9730	0.000	1	102.9730	0.000	1	102.9730	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:4:4:	4:4:3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(C[5]C[5]H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(C[5]C[5]H){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	101.0260	0.000	1	101.0260	0.000	1	101.0260	0.000	1	101.0260	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	3:4:3:3:	3:4:4:	3:4:3:	C[5,6]-3:C[6]-4:N[5]-3:C-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[5,6]CC)(N[5]C[5,6a]C)(CHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]C)(C[6]C[5,6]C)	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[5,6]CC)(N[5]C[5,6a]C)(CHH){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(CH3){1|H<1>,2|C<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]C)(C[6]C[5,6]C){1|H<1>,3|C<4>,4|C<3>}	102.2720	0.000	1	102.2720	0.000	1	102.2720	0.000	1	102.2720	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5,6]	4:3:3:1:	3:4:1:	3:4:3:	C[5,6]-4:C[5,6]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,6]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[5]C[6])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[6a]C[6])	C[5,6](C[5,6]C[5,6a]C[5]C[6])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(H){1|C<4>,1|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[6a]C[6]){1|C<4>,4|H<1>,6|C<3>}	105.6960	0.000	1	105.6960	0.000	1	105.6960	0.000	1	105.6960	0.000	1	103.1226	1.879	16	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[5]C[5]H)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[5]C[5]H)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>,2|O<1>}	101.3243	0.063	3	101.3243	0.004	3	101.3243	0.004	3	101.3874	0.333	5	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:N[5]-3:N[6]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[5]N[5]O)(C[6]N[6]O)(N[5]C[5]C)(N[6]N[6]H)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O)	C[5,6](C[5]N[5]O)(C[6]N[6]O)(N[5]C[5]C)(N[6]N[6]H){1|C<3>,1|O<1>,3|C<4>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,2|N<3>,2|O<1>}	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,2|N<3>,2|O<1>}	102.2870	0.000	1	102.2870	0.000	1	102.2870	0.000	1	101.3874	0.333	5	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	N[6]-3:C[5]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5]-3:O-1:	C[5,6](N[6]C[6,6a]C)(C[5]N[5]O)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O)	C[5,6](N[6]C[6,6a]C)(C[5]N[5]O)(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	100.6770	0.000	1	100.6770	0.000	1	100.6770	0.000	1	101.3874	0.333	5	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]Cl)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]I)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]Cl)(C[6]C[6]H)(N[5]C[5]C){1|I<1>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Cl<1>,1|H<1>,1|I<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]I){1|Cl<1>,1|C<4>,1|O<1>,3|H<1>,4|C<3>}	102.0900	0.000	1	102.0900	0.000	1	101.5048	0.216	8	101.5048	0.216	8	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]Se)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|Se<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Se<2>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]Se){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	101.6755	0.760	2	101.6755	0.578	2	101.5048	0.216	8	101.5048	0.216	8	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	101.2110	0.000	1	101.2110	0.000	1	101.5048	0.216	8	101.5048	0.216	8	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]P)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|O<1>,1|P<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|P<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]P){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	101.0515	0.040	2	101.0515	0.002	2	101.5048	0.216	8	101.5048	0.216	8	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]S)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|O<1>,1|S<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|S<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]S){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	101.6420	0.000	1	101.6420	0.000	1	101.5048	0.216	8	101.5048	0.216	8	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]Se)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]H)2(N[5]C[5]C){1|Se<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Se<2>,2|H<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]Se){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	101.6410	0.000	1	101.6410	0.000	1	101.5048	0.216	8	101.5048	0.216	8	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:4:	C[5]-3:C[6]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-3:C-4:	C[5,6](C[5]C[5]C)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(CH3)	C[5,6](C[5]C[5]C)(C[6]C[6]H)(C[6]C[6]O)(N[5]C[5]C){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<1>}	101.7223	0.119	4	101.7223	0.014	4	101.7223	0.014	4	101.7223	0.014	4	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[6,6a]-3:C[5]-3:N[5]-3:C[6]-4:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-4:C[5,6]-3:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]H)(N[5]C[5,6]S)(C[6]O[6]HH)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6]C[5,6]C[6])(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]H)(N[5]C[5,6]S)(C[6]O[6]HH){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5](C[5,6]C[6,6a]C[6]N[5])(C[5,6]C[5,6]C[6])(H){1|O<2>,1|S<4>,2|C<3>,2|C<4>,5|H<1>}	99.7558	0.000	1	99.7558	0.000	1	99.7558	0.000	1	99.7558	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:3:4:2:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C[6]-4:O[6]-2:	C[5,6a]-3:C[5,6]-4:H-1:	C[5,6a]-3:C[5,6]-4:O-1:	C[5,6](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6]C[6]HH)(O[6]C[6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(O)	C[5,6](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6]C[6]HH)(O[6]C[6]){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])(O){2|C<3>,2|C<4>,4|H<1>}	103.5190	0.115	2	103.5190	0.013	2	103.5190	0.013	2	103.5190	0.013	2	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:4:3:3:	4:3:1:	4:3:1:	C[6,6a]-3:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(H)	C[5](C[5,6]C[6,6a]C[6]N[5])(N[5]C[5]H)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[5]N[5]O)(N[5]C[5]H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,6]C[6,6a]C[6]N[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	101.1190	0.000	1	101.1190	0.000	1	101.1190	0.000	1	101.1190	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:4:3:3:	4:3:3:	4:2:2:	C[6]-3:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:S[5]-2:N-2:	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C)	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO)	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a])	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C){2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	104.8655	0.457	2	104.8655	0.209	2	104.8655	0.209	2	104.8655	0.209	2	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	3:4:3:3:	4:3:4:	4:3:3:	C[5]-3:C[6]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[5]C[6a]C[5])(C[6]C[6]HO)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]Br)	C[5,6](C[5]C[6a]C[5])(C[6]C[6]HO)(C[6]C[6]H)(N[5]C[5]C){1|Br<1>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){1|Br<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]Br){1|C<4>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	101.1000	0.000	1	101.1000	0.000	1	101.1000	0.000	1	101.1000	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:3:3:2:	4:3:1:	4:3:2:	C[6]-4:C[5]-3:N[5]-3:O[6]-2:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:O-2:	C[5,6](C[6]C[6]HH)(C[5]C[5]O)(N[5]C[5]H)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H)	C[5](C[5,6]C[6]N[5]O[6])(C[5]C[5]H)(OC)	C[5,6](C[6]C[6]HH)(C[5]C[5]O)(N[5]C[5]H)(O[6]C[6]){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H){1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[6]N[5]O[6])(C[5]C[5]H)(OC){1|O<1>,2|C<4>,3|H<1>}	100.7610	0.000	1	100.7610	0.000	1	100.7610	0.000	1	100.7610	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:3:3:4:	4:3:1:	4:3:1:	C[3x6]-4:C[5]-3:N[5]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](C[3x6]C[4x6]C[6,6]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6]C[6]HH)	N[5](C[5,6]C[3x6]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H)	C[5](C[5,6]C[3x6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,6](C[3x6]C[4x6]C[6,6]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6]C[6]HH){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	N[5](C[5,6]C[3x6]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[3x6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O){3|C<3>,3|C<4>,4|H<1>}	102.4880	0.000	1	102.4880	0.000	1	102.4880	0.000	1	102.4880	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(N[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){2|C<4>,6|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){1|O<1>,2|C<4>,5|H<1>}	100.6740	0.000	1	100.6740	0.000	1	100.8287	0.087	3	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[6]HH)2(C[5]C[5]H)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[6]C[6]HH)2(C[5]C[5]H)(N[5]C[5]H){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	100.6430	0.000	1	100.6430	0.000	1	100.8287	0.087	3	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]O[6]CH)(C[6]O[6]HH)(C[5]C[5]H)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]C)(H)	C[5,6](C[6]O[6]CH)(C[6]O[6]HH)(C[5]C[5]H)(N[5]C[5]H){1|O<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){2|C<4>,2|O<2>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]C)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	101.1690	0.000	1	101.1690	0.000	1	100.8287	0.087	3	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O)	C[5,6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	100.8960	0.000	1	100.8960	0.000	1	100.7930	0.254	20	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	100.9570	0.501	2	100.6719	0.180	7	100.7930	0.254	20	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	100.2425	0.491	2	100.6719	0.180	7	100.7930	0.254	20	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	100.7680	0.126	3	100.6719	0.180	7	100.7930	0.254	20	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O)	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,5|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O){1|O<1>,2|C<4>,5|H<1>}	100.5361	0.361	7	100.5361	0.130	7	100.7930	0.254	20	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]N)(O)	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]N)(O){1|O<1>,2|C<4>,5|H<1>}	100.9520	0.291	3	100.9520	0.085	3	100.7930	0.254	20	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]S)(O)	C[5,6](C[6]C[6]HH)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,1|S<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|O<1>,1|S<4>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]S)(O){1|O<1>,2|C<4>,5|H<1>}	101.8260	0.122	2	101.8260	0.015	2	100.7930	0.254	20	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:N[5]-3:S-1:	C[5,6](C[6]C[6]HH)2(C[5]N[5]S)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(S)	C[5,6](C[6]C[6]HH)2(C[5]N[5]S)(N[5]C[5]H){1|C<4>,1|S<1>,5|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)(H){1|S<1>,2|C<4>,5|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(S){1|S<1>,2|C<4>,5|H<1>}	100.2500	0.000	1	100.2500	0.000	1	100.2500	0.000	1	100.7748	0.230	24	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:2:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:O-2:	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5])(OC)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(N[5]C[5]H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5])(OC){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	98.9707	0.000	1	98.9707	0.000	1	98.9707	0.000	1	98.9707	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:4:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-4:O-1:	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5]N)(O)	C[5,6](C[6]C[6]HH)2(C[5]C[5]O)(N[5]C[5]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[6a]C[5]N)(O){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	101.6240	0.000	1	101.6240	0.000	1	101.6240	0.000	1	101.6240	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:3:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]N[6]HH)2(C[5]C[5]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[6]N[6]HH)2(C[5]C[5]H)(N[5]C[5]C){1|H<1>,1|O<1>,3|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO){2|N<3>,6|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){1|C<3>,1|O<1>,2|N<3>,4|H<1>}	100.8620	0.000	1	100.8620	0.000	1	100.8620	0.000	1	100.8620	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:4:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[3,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[6]C[3,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(N[5]C[5]C){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){2|C<4>,6|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){1|O<1>,3|C<4>,4|H<1>}	101.0660	0.000	1	101.0660	0.000	1	100.8203	0.028	4	100.8203	0.028	4	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:4:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]H)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){2|C<4>,6|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){1|O<1>,3|C<4>,4|H<1>}	100.7670	0.000	1	100.7670	0.000	1	100.8203	0.028	4	100.8203	0.028	4	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:4:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[6]HH)2(C[5]C[5]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[6]C[6]HH)2(C[5]C[5]H)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){2|C<4>,6|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){1|O<1>,3|C<4>,4|H<1>}	100.7240	0.055	2	100.7240	0.003	2	100.8203	0.028	4	100.8203	0.028	4	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5,6]	N[5]	C[5]	4:4:3:3:	4:3:4:	4:3:3:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5]-3:C-3:	C[5,6](C[6]C[6]HH)2(C[5]N[5]C)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)(CC[6a]HH)	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(CC[6a]H)	C[5,6](C[6]C[6]HH)2(C[5]N[5]C)(N[5]C[5]C){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)(CC[6a]HH){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(CC[6a]H){1|S<1>,2|C<3>,3|C<4>,4|H<1>}	99.5066	0.000	1	99.5066	0.000	1	99.5066	0.000	1	99.5066	0.000	1	101.2189	1.142	58	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5,6]	C[5]	3:3:4:1:	4:3:4:	3:4:1:	N[5,5,6]-3:C[5]-3:C-4:H-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	N[5]-3:C[5]-4:O-1:	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]N[5]O)(CCHH)(H)	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	C[5](N[5]C[3x5,6]C[6a])(C[5]N[5,5,6]CH)(O)	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]N[5]O)(CCHH)(H){1|C<3>,1|O<1>,1|S<2>,2|C<4>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](N[5]C[3x5,6]C[6a])(C[5]N[5,5,6]CH)(O){1|C<4>,1|S<2>,3|C<3>}	100.9430	0.000	1	100.9430	0.000	1	100.9430	0.000	1	100.9430	0.000	1	100.9430	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5,6]	3:3:1:1:	5:3:4:	3:4:3:	N[5,5]-3:C[5,6]-3:H-1:H-1:	Si[5,5]-5:C[5,6a]-3:C[5]-4:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2	N[5,5](Si[5,5]N[5,6]C[6a]S[5]Br)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H)	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2{1|Br<1>,1|H<1>,1|S<2>,5|C<3>}	N[5,5](Si[5,5]N[5,6]C[6a]S[5]Br)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH){1|H<1>,6|C<3>}	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H){1|Br<1>,1|S<2>,2|H<1>,3|C<3>}	107.7620	0.000	1	107.7620	0.000	1	107.7599	0.031	7	107.7599	0.031	7	107.7599	0.031	7	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5,6]	3:3:1:1:	5:3:4:	3:4:3:	N[5,5]-3:C[5,6]-3:H-1:H-1:	Si[5,5]-5:C[5,6a]-3:C[5]-4:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2	N[5,5](Si[5,5]N[5,6]C[6a]S[5]Cl)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H)	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2{1|Cl<1>,1|H<1>,1|S<2>,5|C<3>}	N[5,5](Si[5,5]N[5,6]C[6a]S[5]Cl)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH){1|H<1>,6|C<3>}	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H){1|Cl<1>,1|S<2>,2|H<1>,3|C<3>}	107.9015	0.040	2	107.9015	0.002	2	107.7599	0.031	7	107.7599	0.031	7	107.7599	0.031	7	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5,6]	3:3:1:1:	5:3:4:	3:4:3:	N[5,5]-3:C[5,6]-3:H-1:H-1:	Si[5,5]-5:C[5,6a]-3:C[5]-4:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2	N[5,5](Si[5,5]N[5,6]C[6a]S[5]N)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H)	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2{1|H<1>,1|N<2>,1|S<2>,5|C<3>}	N[5,5](Si[5,5]N[5,6]C[6a]S[5]N)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH){1|H<1>,6|C<3>}	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	107.6307	0.205	3	107.6307	0.042	3	107.7599	0.031	7	107.7599	0.031	7	107.7599	0.031	7	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5,6]	3:3:1:1:	5:3:4:	3:4:3:	N[5,5]-3:C[5,6]-3:H-1:H-1:	Si[5,5]-5:C[5,6a]-3:C[5]-4:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2	N[5,5](Si[5,5]N[5,6]S[5]CO)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H)	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,6]N[5,6]C[6])(H)2{1|C<4>,1|H<1>,1|O<2>,1|S<2>,4|C<3>}	N[5,5](Si[5,5]N[5,6]S[5]CO)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH){1|H<1>,4|C<3>}	C[5,6](N[5,6]Si[5,5]C[6])(C[5]N[5,5]HH)(C[6]C[6]H){1|C<4>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	107.8620	0.000	1	107.8620	0.000	1	107.7599	0.031	7	107.7599	0.031	7	107.7599	0.031	7	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:1:1:	3:4:3:	4:3:2:	N[5,5]-3:C[5]-3:H-1:H-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:N[5]-2:	C[5](N[5,5]N[5,5]C[5])(C[5]C[6a]N[5])(H)2	N[5,5](N[5,5]C[5]N[5])(C[5]C[5]HH)(C[5]C[5]C)	C[5](C[5]N[5,5]HH)(C[6a]C[6a]2)(N[5]N[5,5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[6a]N[5])(H)2{1|C<4>,4|C<3>}	N[5,5](N[5,5]C[5]N[5])(C[5]C[5]HH)(C[5]C[5]C){1|Au<2>,1|C<3>,1|H<1>}	C[5](C[5]N[5,5]HH)(C[6a]C[6a]2)(N[5]N[5,5]){2|H<1>,4|C<3>}	99.4869	0.000	1	99.4869	0.000	1	99.4869	0.000	1	99.4869	0.000	1	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:3:	3:4:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:C[5]-4:H-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]H)(H)2	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5,5,6]H)(C[5]N[5,5]HH)(H)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]H)(H)2{1|H<1>,1|O<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]H)(C[5]N[5,5]HH)(H){3|C<3>}	101.9790	0.000	1	101.9790	0.000	1	101.9790	0.000	1	102.4745	0.491	2	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:3:	3:4:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(H)2	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]HH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(H)2{1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]HH)(O){1|C<4>,1|H<1>,3|C<3>}	102.9700	0.000	1	102.9700	0.000	1	102.9700	0.000	1	102.4745	0.491	2	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:3:	4:4:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,6]-4:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]O)(H)2	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]HH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]O)(H)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]HH)(O){1|C<4>,1|H<1>,4|C<3>}	103.5620	0.000	1	103.5620	0.000	1	103.5620	0.000	1	103.5620	0.000	1	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:3:1:	4:4:3:	3:4:1:	N[5,5]-3:C[5]-3:C[6a]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(C[6a]C[6a]2)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]C[6a]H)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]C[6a]H)(O){1|C<4>,1|H<1>,5|C<3>}	101.2985	0.074	2	101.2985	0.006	2	101.2985	0.006	2	101.2985	0.006	2	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:3:2:	4:3:4:	4:3:3:	N[5,5]-3:C[5]-3:C[6a]-3:O-2:	C[5]-4:C[5,5]-3:C[5]-4:	C[5]-4:C[5]-3:C[6]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C[6])(C[6a]C[6a]2)(OH)	N[5,5](C[5]C[6a]C[5]O)(C[5,5]C[5]N[5])(C[5]C[5]HH)	C[5](C[5]N[5,5]C[6a]O)(C[5]C[5,5]C)(C[6]C[6]2)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C[6])(C[6a]C[6a]2)(OH){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]O)(C[5,5]C[5]N[5])(C[5]C[5]HH){3|H<1>,4|C<3>}	C[5](C[5]N[5,5]C[6a]O)(C[5]C[5,5]C)(C[6]C[6]2){1|C<4>,1|N<3>,1|O<2>,2|O<1>,3|C<3>}	99.9819	0.000	1	99.9819	0.000	1	99.9819	0.000	1	99.9819	0.000	1	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:3:3:	3:4:3:	4:3:1:	N[5,5]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-4:N[5,5]-3:	C[5]-4:C[5]-3:H-1:	C[5](N[5,5]C[5,6a]N[5,5])(C[6a]C[6a]2)2(C[5]C[5]H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(N[5,5]C[5]N[5])	C[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]Re)(H)	C[5](N[5,5]C[5,6a]N[5,5])(C[6a]C[6a]2)2(C[5]C[5]H){1|Re<6>,1|N<2>,4|H<1>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(N[5,5]C[5]N[5]){1|Re<6>,2|H<1>,6|C<3>}	C[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]Re)(H){1|N<2>,5|C<3>}	97.9359	0.000	1	97.9359	0.000	1	97.9359	0.000	1	97.9359	0.000	1	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:4:1:	4:4:3:	3:4:1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|C<4>,1|H<1>,3|C<3>}	101.1830	0.000	1	101.1830	0.000	1	101.4338	0.079	5	101.4338	0.079	5	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:4:1:	4:4:3:	3:4:1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|C<4>,1|H<1>,3|C<3>}	101.4153	0.283	3	101.4153	0.080	3	101.4338	0.079	5	101.4338	0.079	5	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:4:1:	4:4:3:	3:4:1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CH3)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CH3)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|C<4>,1|H<1>,3|C<3>}	101.7400	0.000	1	101.7400	0.000	1	101.4338	0.079	5	101.4338	0.079	5	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O[5]-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CHHS)(H)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CHHS)(H){1|O<1>,1|O<2>,2|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(O){1|C<3>,2|C<4>}	101.8010	0.000	1	101.8010	0.000	1	101.8010	0.000	1	101.8010	0.000	1	101.2488	1.949	14	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6,6]	C[5]	3:3:4:1:	4:3:4:	4:4:3:	N[5,6,6]-3:C[5]-3:C-4:H-1:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]C)(CCHO)(H)	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]CH)	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO)	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<2>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|S<2>}	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO){1|S<2>,2|C<3>}	100.0750	0.000	1	100.0750	0.000	1	100.0750	0.000	1	100.0750	0.000	1	100.0750	0.000	1	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	3:3:4:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[6,6]-3:C[5,6]-3:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6,6])(C[5]N[5]O)(H)2	N[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[6]N[5])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O)	C[5](N[5,6]C[5,6]C[6,6])(C[5]N[5]O)(H)2{1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[6]N[5])(C[5]C[5]HH){1|C<2>,1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O){2|C<3>}	102.6170	0.000	2	102.6170	0.000	2	102.6170	0.000	2	102.2955	0.205	4	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	3:3:4:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[6,6a]-3:C[5,6]-3:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]O)(H)2	N[5,6](C[6,6a]C[6,6a]S[6a])(C[5,6]C[6]N[5])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]O)(H)2{1|H<1>,1|S<2>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]S[6a])(C[5,6]C[6]N[5])(C[5]C[5]HH){1|C<2>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O){2|C<3>}	101.6570	0.000	1	101.9740	0.201	2	101.9740	0.201	2	102.2955	0.205	4	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	3:3:4:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[6,6a]-3:C[5,6]-3:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]O)(H)2	N[5,6](C[6,6a]C[6,6a]S[6a])(C[5,6]C[6]N[5])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]O)(H)2{1|H<1>,1|S<2>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]S[6a])(C[5,6]C[6]N[5])(C[5]C[5]HH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O){2|C<3>}	102.2910	0.000	1	101.9740	0.201	2	101.9740	0.201	2	102.2955	0.205	4	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(H)2	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(H)2{2|C<3>,2|H<1>}	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|O<1>,3|H<1>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O){2|C<3>}	102.5530	0.000	1	102.5530	0.000	1	102.5530	0.000	1	102.5530	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	3:4:4:	4:2:3:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-3:C[6]-4:C[5]-4:	C[5]-4:S[5]-2:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]C)(H)2	N[5,6](C[5,6]N[6]S[5])(C[6]C[6,6a]CH)(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(CC[6a]H)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5,6](C[5,6]N[6]S[5])(C[6]C[6,6a]CH)(C[5]C[5]HH){3|C<3>}	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(CC[6a]H){1|C<4>,1|N<2>}	107.9140	0.000	1	107.9140	0.000	1	107.9140	0.000	1	107.9140	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	4:3:4:	4:2:1:	N[5,6]-3:C[5]-3:H-1:H-1:	B[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:O[5]-2:O-1:	C[5](N[5,6]B[5,6]C[6])(C[5]O[5]O)(H)2	N[5,6](B[5,6]C[6a]O[5]O[6])(C[6]C[6,6a]C[6a])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(O[5]B[5,6])(O)	C[5](N[5,6]B[5,6]C[6])(C[5]O[5]O)(H)2{1|O<2>,3|C<3>}	N[5,6](B[5,6]C[6a]O[5]O[6])(C[6]C[6,6a]C[6a])(C[5]C[5]HH){1|O<1>,6|C<3>}	C[5](C[5]N[5,6]HH)(O[5]B[5,6])(O){1|O<2>,2|C<3>}	103.7920	0.185	2	103.7920	0.034	2	103.7920	0.034	2	103.7920	0.034	2	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[5]-3:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(H)2	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]N[6]O)	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]N[6]O){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(H){1|C<4>,2|C<3>}	101.3220	0.000	2	101.3220	0.000	2	101.3220	0.000	2	101.5397	0.142	3	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(H)2	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]O)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]C)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(H)2{1|C<3>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]O){1|H<1>,1|N<3>,2|C<4>,2|O<1>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]C)(O){1|C<4>,2|C<3>}	101.9750	0.000	1	101.9750	0.000	1	101.9750	0.000	1	101.5397	0.142	3	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:2:2:	4:4:2:	4:4:3:	N[5,6]-3:C[5]-3:C-2:C-2:	C[5,6]-4:C[5]-4:N[6]-2:	C[5]-4:C[5]-4:C-3:	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6])	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC)	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2{2|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6]){3|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC){1|C<3>,1|H<1>,1|N<2>}	101.0810	0.515	2	101.0810	0.265	2	101.0810	0.265	2	101.0810	0.265	2	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:3:2:	4:3:3:	4:3:2:	N[5,6]-3:C[6a]-3:C[5]-3:O-2:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:N[5]-3:N-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(OC)	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H)	C[5](C[5]N[5,6]C[6a]O)(N[5]C[5,6]H)(NO)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(OC){1|N<2>,3|C<3>,4|H<1>}	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	C[5](C[5]N[5,6]C[6a]O)(N[5]C[5,6]H)(NO){1|N<2>,3|C<3>}	98.1720	0.000	1	98.1720	0.000	1	98.1720	0.000	1	98.1720	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:3:4:	4:3:3:	4:2:2:	N[5,6]-3:C[6a]-3:C[5]-3:C-4:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:N[5]-2:N-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(CBr2H)	N[5,6](C[5]C[6a]C[5]C)(C[5,6]C[6]N[5])(C[6]C[6]H)	C[5](C[5]N[5,6]C[6a]C)(N[5]C[5,6])(NS)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(CBr2H){3|H<1>,4|C<3>}	N[5,6](C[5]C[6a]C[5]C)(C[5,6]C[6]N[5])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	C[5](C[5]N[5,6]C[6a]C)(N[5]C[5,6])(NS){4|C<3>}	98.7962	0.000	1	98.7962	0.000	1	98.7962	0.000	1	98.7962	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CC[6a]HO)(H)	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]H)	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CC[6a]HO)(H){2|C<3>,2|H<1>}	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]H){1|C<3>,1|O<1>,3|H<1>}	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O){2|C<3>}	101.1540	0.000	1	101.1540	0.000	1	101.1540	0.000	1	101.1540	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CH3)(H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH)	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CH3)(H){1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH){1|H<1>,2|O<1>,4|C<3>}	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O){3|C<3>}	101.8540	0.000	1	101.8540	0.000	1	101.8540	0.000	1	101.8540	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:3:4:	4:4:3:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|H<1>,2|C<3>}	101.2890	0.223	2	101.2890	0.050	2	102.2802	0.951	6	102.2802	0.951	6	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:3:4:	4:4:3:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]O)(C[5]C[5]CH)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|O<2>,2|C<3>}	103.3360	0.659	2	103.3360	0.434	2	102.2802	0.951	6	102.2802	0.951	6	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:3:4:	4:4:3:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]CH)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|S<2>,2|C<3>}	102.2155	0.264	2	102.2155	0.070	2	102.2802	0.951	6	102.2802	0.951	6	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:	N[5,5]-3:C[5]-4:O-1:	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CCCH)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O)	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O)	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O){1|C<4>,1|H<1>,3|C<3>}	101.1210	0.000	1	101.1210	0.000	1	101.2412	0.115	4	101.2412	0.115	4	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:	N[5,5]-3:C[5]-4:O-1:	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CC[6a]HH)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O)	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O)	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|F<1>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O){1|C<4>,1|H<1>,3|C<3>}	101.3030	0.000	1	101.3030	0.000	1	101.2412	0.115	4	101.2412	0.115	4	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:4:3:	3:4:1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:	N[5,5]-3:C[5]-4:O-1:	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CH3)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O)	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O)	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CH3)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O){1|C<4>,1|H<1>,3|C<3>}	101.2705	0.569	2	101.2705	0.324	2	101.2412	0.115	4	101.2412	0.115	4	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O[5]-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]O)(CH3)(H)	N[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]O)	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]O)(CH3)(H){1|O<1>,3|C<4>}	N[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CH)(C[6]C[6]O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(O){1|C<3>,2|C<4>}	101.1000	0.000	1	101.1000	0.000	1	101.1000	0.000	1	101.1000	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:1:	5:4:3:	4:2:1:	N[5,6]-3:C[5]-3:C-4:H-1:	Si[5,6]-5:C[5]-4:C[6]-3:	C[5]-4:O[5]-2:O-1:	C[5](N[5,6]Si[5,6]C[6])(C[5]O[5]O)(CCCH)(H)	N[5,6](Si[5,6]O[5]O[6]CC)(C[5]C[5]CH)(C[6]C[6]C)	C[5](C[5]N[5,6]CH)(O[5]Si[5,6])(O)	C[5](N[5,6]Si[5,6]C[6])(C[5]O[5]O)(CCCH)(H){1|C<3>,1|O<2>,3|C<4>}	N[5,6](Si[5,6]O[5]O[6]CC)(C[5]C[5]CH)(C[6]C[6]C){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]N[5,6]CH)(O[5]Si[5,6])(O){1|C<3>,1|O<2>,2|C<4>}	104.7600	0.781	3	104.7600	0.611	3	104.7600	0.611	3	104.7600	0.611	3	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:4:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-3:C-4:C-4:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CCHH)2	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]CC)(C[6]C[6]H)	C[5](C[5]N[5,6]CC)(N[5]C[5,6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CCHH)2{2|C<3>,2|H<1>}	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]CC)(C[6]C[6]H){1|C<3>,1|O<1>,3|H<1>}	C[5](C[5]N[5,6]CC)(N[5]C[5,6]H)(O){2|C<3>}	100.3820	0.000	1	100.3820	0.000	1	100.3820	0.000	1	100.3820	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5,6]	C[5]	3:3:4:4:	4:3:4:	4:2:1:	N[5,6]-3:C[5]-3:C-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:O[5]-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]O)(CHHO)(CH3)	N[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6a]O)(C[5]C[5]CC)	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]O)(CHHO)(CH3){1|C<3>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[6]O[5]C)(C[6]C[6,6a]O)(C[5]C[5]CC){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]N[5,6]CC)(O[5]C[5,6])(O){1|C<3>,2|C<4>}	100.4930	0.000	1	100.4930	0.000	1	100.4930	0.000	1	100.4930	0.000	1	102.0876	3.395	33	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,5]	3:3:1:1:	3:4:4:	3:3:4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[5]-4:S-4:	C[5,5]-3:C[5]-3:C[5]-4:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]C[6a])(C[5]N[5]HH)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{4|C<3>}	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]C[6a])(C[5]N[5]HH){1|S<4>,5|C<3>}	102.7550	0.000	1	102.7550	0.000	1	102.7550	0.000	1	102.7550	0.000	1	101.5720	0.616	5	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,5]	3:3:1:1:	4:3:4:	4:3:4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C[5]-4:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2	N[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CC3)	C[5,5](C[5,5]B[5]C[5]H)(C[5]C[6a]C[5])(C[5]N[5]HH)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2{1|B<4>,1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(CC3){1|B<4>,1|C<3>,1|H<1>}	C[5,5](C[5,5]B[5]C[5]H)(C[5]C[6a]C[5])(C[5]N[5]HH){1|C<4>,2|H<1>,5|C<3>}	101.0895	0.438	2	101.0895	0.192	2	101.0895	0.192	2	101.0895	0.192	2	101.5720	0.616	5	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:3:	4:3:4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5])(C[5]N[5]HH)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5])(C[5]N[5]HH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	101.9000	0.000	1	101.9000	0.000	1	101.9000	0.000	1	101.9000	0.000	1	101.5720	0.616	5	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:3:	4:4:3:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]H)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2{1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,2|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]H){1|C<4>,1|O<1>,3|C<3>}	101.0260	0.000	1	101.0260	0.000	1	101.0260	0.000	1	101.0260	0.000	1	101.5720	0.616	5	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6,6a]-3:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[6,6a]C[5,6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]N[5]HH)	C[5](C[5,6]C[6,6a]C[5,6])(N[5]C[5]C)(H)2{1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3){1|C<3>,1|C<4>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]N[5]HH){1|Si<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	102.5640	0.000	1	102.5640	0.000	1	102.5640	0.000	1	102.5640	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	3:4:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5,6]-3:C[6]-4:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[5,6]N[6,6]C[5])(C[6]C[6a]C[6]H)(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|N<3>}	C[5,6](C[5,6]N[6,6]C[5])(C[6]C[6a]C[6]H)(C[5]N[5]HH){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	102.7090	0.000	1	102.7090	0.000	1	102.7090	0.000	1	102.7090	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[4,5,6]C[6a]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[4,5,6]C[6a]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	103.1980	0.000	1	103.1980	0.000	1	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	102.6260	0.000	1	102.6260	0.000	1	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	102.9080	0.188	2	102.8580	0.037	9	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	102.7295	0.148	2	102.8580	0.037	9	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	102.8030	0.000	1	102.8580	0.037	9	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	102.6450	0.000	1	102.8580	0.037	9	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	102.8720	0.000	1	102.8580	0.037	9	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|C<2>,1|C<4>,1|O<1>,3|C<3>}	102.8850	0.000	1	102.8580	0.037	9	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(C[5]N[5]HH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	103.2420	0.000	1	102.8580	0.037	9	102.8678	0.046	11	102.8678	0.046	11	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	B[5]-4:C[5]-4:C[6a]-3:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,6]C[6])(N[5]C[6a]B[5])(H)2	N[5](B[5]N[5,6]HH)(C[5]C[5,6]HH)(C[6a]C[6a]2)	C[5,6](N[5,6]B[5]C[6])(C[5]N[5]HH)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[6a]B[5])(H)2{3|H<1>,4|C<3>}	N[5](B[5]N[5,6]HH)(C[5]C[5,6]HH)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5,6](N[5,6]B[5]C[6])(C[5]N[5]HH)(C[6]C[6]H){1|C<4>,2|C<3>,3|H<1>}	104.2790	0.000	1	104.2790	0.000	1	104.2805	0.000	2	104.2805	0.000	2	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	B[5]-4:C[5]-4:C[6a]-3:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,6]C[6])(N[5]C[6a]B[5])(H)2	N[5](B[5]N[5,6]HO)(C[5]C[5,6]HH)(C[6a]C[6a]2)	C[5,6](N[5,6]B[5]C[6])(C[5]N[5]HH)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[6a]B[5])(H)2{1|O<2>,2|H<1>,4|C<3>}	N[5](B[5]N[5,6]HO)(C[5]C[5,6]HH)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5,6](N[5,6]B[5]C[6])(C[5]N[5]HH)(C[6]C[6]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	104.2820	0.000	1	104.2820	0.000	1	104.2805	0.000	2	104.2805	0.000	2	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:1:1:	5:4:3:	3:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	Si[5]-5:C[5]-4:C[6a]-3:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,6]C[6])(N[5]C[6a]Si[5])(H)2	N[5](Si[5]N[5,6]Cl3)(C[5]C[5,6]HH)(C[6a]C[6a]2)	C[5,6](N[5,6]Si[5]C[6])(C[5]N[5]HH)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[6a]Si[5])(H)2{3|Cl<1>,1|H<1>,4|C<3>}	N[5](Si[5]N[5,6]Cl3)(C[5]C[5,6]HH)(C[6a]C[6a]2){2|C<4>,4|C<3>}	C[5,6](N[5,6]Si[5]C[6])(C[5]N[5]HH)(C[6]C[6]H){3|Cl<1>,2|C<3>,2|H<1>}	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:2:1:	3:4:4:	3:4:4:	C[5,6]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:S[5]-4:	C[5,6]-3:C[5]-4:C[6]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[6a]S[5])(OO)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO)	C[5,6](C[5,6]C[6]S[5])(C[5]N[5]HO)(C[6]C[6]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[6a]S[5])(OO)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|O<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[6]S[5])(C[5]N[5]HO)(C[6]C[6]HH){1|C<3>,1|C<4>,2|O<1>,4|H<1>}	105.4310	0.000	1	105.4310	0.000	1	105.4310	0.000	1	105.4310	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:2:1:	4:3:4:	4:3:4:	C[5,6]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-3:C[5]-4:	C[5](C[5,6]C[5,6]2)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3)	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[5,6]C[5a,6]C[5])(C[5]N[5]HO)	C[5](C[5,6]C[5,6]2)(N[5]C[5]C)(OH)(H){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3){1|C<3>,1|C<4>}	C[5,6](C[5,6]C[5,6a]C[5,6]C)(C[5,6]C[5a,6]C[5])(C[5]N[5]HO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	101.7060	0.000	1	101.7060	0.000	1	101.7060	0.000	1	101.7060	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:3:1:	4:4:1:	4:3:3:	C[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5,6]-3:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6,6a]O)	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){4|C<3>}	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6,6a]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	101.9380	0.000	1	101.9380	0.000	1	101.9380	0.000	1	101.9380	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:3:4:3:	4:4:1:	3:3:4:	C[5,6]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5,6]-3:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CC)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){4|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CC){1|O<1>,2|H<1>,3|C<3>}	101.0390	0.000	1	101.0390	0.000	1	101.0390	0.000	1	101.0390	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:4:3:1:	4:4:3:	3:4:3:	C[5,6]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:Ga[5]-4:C[6a]-3:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]C[6a]Ga[5])(H)	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(C[6a]C[6a]2)	C[5,6](N[5,6]Ga[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]C[6a]Ga[5])(H){1|Ga<4>,1|H<1>,1|N<3>,2|I<1>,6|C<3>}	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(C[6a]C[6a]2){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	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>}	109.2840	0.000	1	109.2840	0.000	1	109.2840	0.000	1	109.2840	0.000	1	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5,6]	3:4:3:1:	4:5:3:	3:4:3:	C[5,6]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:Si[5]-5:C[6a]-3:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]C[6a]Si[5])(H)	N[5](C[5]C[5,6]C[5]H)(Si[5]N[5,6]Cl3)(C[6a]C[6a]2)	C[5,6](N[5,6]Si[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]C[6a]Si[5])(H){1|Si<5>,3|Cl<1>,1|H<1>,1|N<3>,6|C<3>}	N[5](C[5]C[5,6]C[5]H)(Si[5]N[5,6]Cl3)(C[6a]C[6a]2){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	C[5,6](N[5,6]Si[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H){3|Cl<1>,1|N<3>,3|C<3>,3|H<1>}	107.2230	0.045	2	107.2230	0.002	2	107.2230	0.002	2	107.2230	0.002	2	103.8010	4.736	23	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:3:4:	3:4:1:	N[5]-3:C[5]-3:H-1:H-1:	B[5]-3:C[6a]-3:C[5]-4:	N[5]-3:C[5]-4:Cl-1:	C[5](N[5]C[6a]B[5])(C[5]N[5]Cl)(H)2	N[5](B[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](N[5]C[6a]B[5])(C[5]N[5]HH)(Cl)	C[5](N[5]C[6a]B[5])(C[5]N[5]Cl)(H)2{4|C<3>}	N[5](B[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|Cl<1>,2|C<4>,5|C<3>}	C[5](N[5]C[6a]B[5])(C[5]N[5]HH)(Cl){4|C<3>}	102.8170	0.191	2	102.8170	0.036	2	102.8170	0.036	2	102.8170	0.036	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:3:	3:4:1:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:B[5]-3:	N[5]-3:C[5]-4:H-1:	C[5](N[5]C[6a]B[5])(C[5]N[5]H)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(B[5]N[5]Br)	C[5](N[5]C[6a]B[5])(C[5]N[5]HH)(H)	C[5](N[5]C[6a]B[5])(C[5]N[5]H)(H)2{1|Br<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(B[5]N[5]Br){1|H<1>,2|C<4>,3|C<3>}	C[5](N[5]C[6a]B[5])(C[5]N[5]HH)(H){1|Br<1>,3|C<3>}	105.4040	0.000	1	105.4040	0.000	1	105.4040	0.000	1	105.4040	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:3:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(H)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(H)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO){1|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]C){1|H<1>,3|C<3>}	104.2010	0.000	1	104.2010	0.000	1	104.2010	0.000	1	104.2010	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:3:	3:4:4:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:B[5]-3:	N[5]-3:C[5]-4:B-4:	C[5](N[5]C[6a]B[5])(C[5]N[5]B)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(B[5]N[5]Br)	C[5](N[5]C[6a]B[5])(C[5]N[5]HH)(BI3)	C[5](N[5]C[6a]B[5])(C[5]N[5]B)(H)2{1|Br<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(B[5]N[5]Br){1|B<4>,2|C<4>,3|C<3>}	C[5](N[5]C[6a]B[5])(C[5]N[5]HH)(BI3){1|Br<1>,3|C<3>}	105.3080	0.000	1	105.3080	0.000	1	105.3080	0.000	1	105.3080	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]N[5]HH)(C[5]C[5]C)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(H)2{1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(O){1|C<3>,1|O<1>}	104.5590	0.000	1	104.5590	0.000	1	104.5590	0.000	1	103.3880	1.029	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(H)2{1|C<4>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	102.7830	0.000	1	102.7830	0.000	1	102.8025	0.001	2	103.3880	1.029	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(H)2{1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O){1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	102.8220	0.000	1	102.8220	0.000	1	102.8025	0.001	2	103.3880	1.029	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:3:	4:3:4:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(H)2	N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH){1|C<3>,1|O<1>}	102.9940	0.000	1	102.9940	0.000	1	102.9940	0.000	1	102.9940	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:	N[5,6a]-3:C[5]-4:C-3:	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]C)(H)2	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(CH3)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH)	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]C)(H)2{2|C<3>}	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(CH3){1|C<2>,3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CClH){1|C<4>,1|O<1>,2|C<3>}	102.8630	0.000	1	102.8630	0.000	1	102.8630	0.000	1	102.3102	0.213	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:C-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(H)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(H)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO){1|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH){1|H<1>,1|S<4>,2|C<3>}	102.4120	0.000	1	102.4120	0.000	1	102.4120	0.000	1	102.3102	0.213	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:S-4:	N[5,6a]-3:C[5]-4:C-3:	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH)	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2{1|C<3>,1|N<2>}	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO){3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHH){1|O<1>,1|S<4>,2|N<2>}	102.2170	0.000	1	102.2170	0.000	1	101.9830	0.110	2	102.3102	0.213	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:S-4:	N[5,6a]-3:C[5]-4:C-3:	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHI)	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2{1|C<3>,1|N<2>}	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO){3|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHI){1|O<1>,1|S<4>,2|N<2>}	101.7490	0.000	1	101.7490	0.000	1	101.9830	0.110	2	102.3102	0.213	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	4:2:1:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:S[5]-4:	C[5]-4:N[5]-2:O-1:	C[5](N[5]C[6a]S[5])(C[5]N[5]O)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]N[5]OO)	C[5](C[5]N[5]HH)(N[5]S[5])(O)	C[5](N[5]C[6a]S[5])(C[5]N[5]O)(H)2{2|C<3>,2|O<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]N[5]OO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]N[5]HH)(N[5]S[5])(O){1|C<3>,2|O<1>}	104.4330	0.000	1	104.4330	0.000	1	104.4330	0.000	1	104.4330	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[5]-4:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[6]O[5])(C[5]C[5]HH)(CCHH)	C[5](C[5]N[5]HH)(O[5]C[5])(CBH)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|C<4>}	N[5](C[5]C[6]O[5])(C[5]C[5]HH)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]N[5]HH)(O[5]C[5])(CBH){2|C<4>}	100.7890	0.000	1	100.7890	0.000	1	100.7890	0.000	1	100.7890	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	4:3:2:	N[5]-3:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N[5]-3:N-2:	C[5](N[5]C[6a]C[5])(C[5]N[5]N)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH)	C[5](C[5]N[5]HH)(N[5]C[5]H)(NO)	C[5](N[5]C[6a]C[5])(C[5]N[5]N)(H)2{2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH){1|N<2>,2|C<3>,3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(NO){1|C<3>,2|H<1>}	101.6340	0.000	1	101.6340	0.000	1	101.6340	0.000	1	101.6340	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[5,6]C[5]C[6]O[6])(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5,6]C)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,6]C[5]C[6]O[6])(C[5]N[5]HH)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	103.1560	0.000	1	103.1560	0.000	1	103.1560	0.000	1	103.1560	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	N[5]-3:C[5]-4:C-3:	C[5](C[5]N[5]C)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]Mn)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHH)	C[5](C[5]N[5]C)(N[5]C[5]H)(H)2{1|Mn<6>,1|C<3>}	N[5](C[5]C[5]HH)(C[5]N[5]Mn)(H){2|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHH){1|Mn<6>,1|H<1>,2|C<3>}	102.2250	0.000	1	102.2250	0.000	1	102.2250	0.000	1	102.2250	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]N)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CBH)	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2{1|N<3>}	N[5](C[5]C[5]HH)(C[5]O[5]N)(H){1|C<3>}	C[5](C[5]N[5]HH)(O[5]C[5])(CBH){1|H<1>,1|N<3>}	100.9800	0.000	1	100.9800	0.000	1	100.9750	0.000	2	100.9750	0.000	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H)	C[5](C[5]O[5]C)(N[5]C[5]H)(H)2{1|O<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(H){1|C<3>}	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H){1|H<1>,1|O<1>}	100.9700	0.000	1	100.9700	0.000	1	100.9750	0.000	2	100.9750	0.000	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	102.5800	0.000	1	102.5800	0.000	1	102.6140	1.080	8	102.6140	1.080	8	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	103.3947	1.324	3	103.3947	1.754	3	102.6140	1.080	8	102.6140	1.080	8	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2{1|C<4>,1|S<1>}	N[5](C[5]C[5]HH)(C[5]N[5]S)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	101.9210	0.236	2	101.9210	0.056	2	102.6140	1.080	8	102.6140	1.080	8	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(H)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2{1|H<1>,1|S<1>}	N[5](C[5]C[5]HH)(C[5]N[5]S)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|H<1>,1|S<1>}	101.5280	0.000	1	101.5280	0.000	1	102.6140	1.080	8	102.6140	1.080	8	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(H)	C[5](C[5]N[5]HH)(N[5]C[5]N)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2{1|N<3>,1|S<1>}	N[5](C[5]C[5]HH)(C[5]N[5]S)(H){1|N<3>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]N)(O){1|H<1>,1|S<1>}	102.7780	0.000	1	102.7780	0.000	1	102.6140	1.080	8	102.6140	1.080	8	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:3:2:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:N-2:	C[5](C[5]N[5]N)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(NS)	C[5](C[5]N[5]N)(N[5]C[5]H)(H)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|C<4>,1|N<2>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(NS){1|H<1>,1|O<1>}	101.9680	0.000	1	101.9680	0.000	1	101.9680	0.000	1	101.9680	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5]H)(H)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){2|C<4>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3){1|H<1>,1|O<1>}	102.7375	0.036	2	102.7375	0.001	2	102.7375	0.001	2	102.7375	0.001	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:1:	4:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(H)2{1|O<1>,2|C<4>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(O){1|H<1>,1|O<1>}	102.7893	0.227	3	102.7893	0.052	3	102.7893	0.052	3	102.7893	0.052	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:2:	4:2:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-2:	C[5]-4:N[5]-2:O-1:	C[5](C[5]N[5]O)(N[5]C[5]N)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC)	C[5](C[5]N[5]HH)(N[5]C[5])(O)	C[5](C[5]N[5]O)(N[5]C[5]N)(H)2{1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC){1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5])(O){1|N<2>,1|O<1>}	99.7241	0.000	1	99.7241	0.000	1	99.7241	0.000	1	99.7241	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:2:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-2:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]N)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(NW)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]N)(H)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(NW){2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|N<2>,1|O<1>}	102.9050	0.000	1	102.9050	0.000	1	102.9050	0.000	1	101.5908	0.210	21	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:2:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-2:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]N)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]N)(H)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC){1|C<4>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|N<2>,1|O<1>}	102.3750	0.000	1	102.3750	0.000	1	101.5251	0.125	20	101.5908	0.210	21	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:2:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:N-2:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]N)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]N)(H)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|N<2>,1|O<1>}	101.4804	0.300	19	101.4804	0.090	19	101.5251	0.125	20	101.5908	0.210	21	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:3:	3:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]C[6])(C[5]N[5]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	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])(C[5]N[5]HH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	103.5695	0.596	2	103.5695	0.355	2	103.5695	0.355	2	103.5695	0.355	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:3:	4:2:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-2:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5])(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|S<1>}	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5])(O){1|C<3>,1|S<1>}	102.4580	0.000	1	102.4580	0.000	1	102.4580	0.000	1	102.4580	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]N[5]HH)(C[5]C[5]N)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|N<3>,1|O<1>}	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]N[5]HH)(C[5]C[5]N)(H){1|C<3>,1|O<1>}	103.0370	0.000	1	103.0370	0.000	1	102.2233	0.526	3	102.3053	0.377	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){1|C<3>,1|O<1>}	101.8165	0.241	2	101.8165	0.058	2	102.2233	0.526	3	102.3053	0.377	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|H<1>,1|S<1>}	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<3>,1|S<1>}	102.5510	0.000	1	102.5510	0.000	1	102.5510	0.000	1	102.3053	0.377	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:3:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]C){2|C<3>}	103.0980	0.000	1	103.0980	0.000	1	103.0980	0.000	1	103.0980	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:3:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO){2|C<4>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3){1|C<3>,1|O<1>}	102.7600	0.000	1	102.7600	0.000	1	102.7600	0.000	1	102.7600	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	3:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(O){1|C<4>,1|O<1>,2|C<3>}	103.3140	0.000	1	103.3140	0.000	1	103.3140	0.000	1	103.3140	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O){1|O<1>,1|S<4>,2|C<3>}	102.2153	0.492	3	102.2153	0.242	3	102.2153	0.242	3	102.2153	0.242	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-2:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCHH)	C[5](C[5]N[5]HH)(N[5]C[5])(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|N<3>}	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCHH){1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5])(O){1|C<4>,1|N<3>}	101.1400	0.000	1	101.1400	0.000	1	101.1870	0.004	2	101.3080	0.021	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-2:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5])(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|N<3>}	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3){1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5])(O){1|C<4>,1|N<3>}	101.2340	0.000	1	101.2340	0.000	1	101.1870	0.004	2	101.3080	0.021	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:H-1:	C[5](C[5]O[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)	C[5](C[5]N[5]HH)(O[5]C[5])(H)	C[5](C[5]O[5]H)(N[5]C[5]C)(H)2{1|O<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|H<1>}	C[5](C[5]N[5]HH)(O[5]C[5])(H){1|C<4>,1|O<1>}	101.4290	0.000	2	101.4290	0.000	2	101.4290	0.000	2	101.3080	0.021	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]N)(CC[6a]HH)	C[5](C[5]N[5]HH)(O[5]C[5])(CHI)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|N<2>}	N[5](C[5]C[5]HH)(C[5]O[5]N)(CC[6a]HH){1|C<3>}	C[5](C[5]N[5]HH)(O[5]C[5])(CHI){1|C<4>,1|N<2>}	101.4980	0.498	2	101.4980	0.248	2	101.1241	0.130	11	101.1241	0.130	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|O<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]C){1|C<4>,1|O<1>}	100.8065	0.075	4	100.8065	0.006	4	101.1241	0.130	11	101.1241	0.130	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|O<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H){1|C<4>,1|O<1>}	101.1980	0.028	2	101.1980	0.001	2	101.1241	0.130	11	101.1241	0.130	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	C[5](C[5]N[5]HH)(O[5]C[5])(CSeH)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|O<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	C[5](C[5]N[5]HH)(O[5]C[5])(CSeH){1|C<4>,1|O<1>}	101.0405	0.177	2	101.0405	0.032	2	101.1241	0.130	11	101.1241	0.130	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:2:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H)	C[5](C[5]O[5]C)(N[5]C[5]C)(H)2{1|O<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CH3){1|C<3>}	C[5](C[5]N[5]HH)(O[5]C[5])(CC[6a]H){1|C<4>,1|O<1>}	101.6660	0.000	1	101.6660	0.000	1	101.1241	0.130	11	101.1241	0.130	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC3)	C[5](C[5]N[5]HH)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC3){1|C<3>,1|O<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(O){1|C<4>,1|O<1>}	105.1440	0.000	1	105.1440	0.000	1	104.5909	0.115	7	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH){1|C<3>,1|O<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(O){1|C<4>,1|O<1>}	104.5044	0.289	5	104.5044	0.084	5	104.5909	0.115	7	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(O){1|C<4>,1|O<1>}	104.4700	0.000	1	104.4700	0.000	1	104.5909	0.115	7	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:H-1:	C[5](C[5]N[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(H)2{1|C<4>,1|S<2>}	N[5](C[5]C[5]HH)(C[5]N[5]S)(CH3){1|C<4>,1|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H){1|C<4>,1|S<2>}	105.3500	0.000	1	105.3500	0.000	1	105.3500	0.000	1	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|H<1>,1|N<2>}	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|N<2>}	102.6810	0.229	7	102.6352	0.093	29	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|H<1>,1|N<3>}	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|N<3>}	102.6206	0.328	22	102.6352	0.093	29	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]Pt)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|Pt<4>,1|N<3>}	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3){1|Pt<4>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]Pt)(O){1|C<4>,1|N<3>}	101.5210	0.000	1	101.5210	0.000	1	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]Re)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|Re<6>,1|N<3>}	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3){1|Re<6>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]Re)(O){1|C<4>,1|N<3>}	102.2640	0.000	1	102.2640	0.000	1	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]Zn)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|Zn<4>,1|N<3>}	N[5](C[5]C[5]HH)(C[5]N[5]N)(CH3){1|Zn<4>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]Zn)(O){1|C<4>,1|N<3>}	101.9076	0.200	10	101.9076	0.040	10	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	103.3270	0.000	1	103.3270	0.000	1	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|O<1>}	102.5683	0.179	3	102.5683	0.032	3	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]CH)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]CH){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|O<1>}	102.5695	0.500	2	102.5695	0.250	2	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]HH)	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]HH){1|H<1>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|O<1>}	102.5232	0.322	4	102.5232	0.104	4	102.4617	0.185	51	102.7633	0.770	59	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]HH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]HH){1|O<1>,1|S<4>}	102.5270	0.000	1	102.5270	0.000	1	102.5270	0.000	1	102.5270	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<4>,1|O<1>}	103.2870	0.000	1	103.2870	0.000	1	103.2870	0.000	1	103.5234	0.774	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6]-4:C[5]-3:	C[5](C[5]C[5]C[6])(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(CC3)	C[5](C[5]N[5]HH)(C[6]C[6]2H)(C[5]C[5]H)	C[5](C[5]C[5]C[6])(N[5]C[5]C)(H)2{2|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	C[5](C[5]N[5]HH)(C[6]C[6]2H)(C[5]C[5]H){1|B<4>,2|C<4>,5|H<1>}	103.7270	0.000	1	103.7270	0.000	1	103.7270	0.000	1	103.5234	0.774	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|O<1>,2|C<3>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){3|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH){1|O<1>,1|S<4>,2|C<3>}	102.2140	0.000	1	102.2140	0.000	1	102.2140	0.000	1	103.5234	0.774	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	N[5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:C-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2{1|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]HH){2|H<1>,7|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CC[6a]H){1|H<1>,1|O<1>,3|C<3>}	104.5730	0.075	2	104.5730	0.006	2	103.8590	0.794	4	103.5234	0.774	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	N[5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:C-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2{1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|O<2>,2|H<1>,3|C<3>}	103.5560	0.000	1	103.1450	0.338	2	103.8590	0.794	4	103.5234	0.774	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	N[5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:C-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(H)2{1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<4>,2|H<1>,5|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|O<2>,2|H<1>,3|C<3>}	102.7340	0.000	1	103.1450	0.338	2	103.8590	0.794	4	103.5234	0.774	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	3:4:1:	N[5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:H-1:	C[5](N[5]C[5,5]C)(C[5]C[5]H)(H)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]C)(C[5]N[5]HH)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]H)(H)2{3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[5,5]C)(C[5]N[5]HH)(H){3|C<3>}	101.9720	0.000	1	101.9720	0.000	1	101.9720	0.000	1	101.9720	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|H<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|C<3>,2|C<4>}	101.5830	0.000	1	101.5830	0.000	1	101.7277	0.064	9	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{3|H<1>}	N[5](C[5]C[5]HH)2(CCO){2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|C<3>,2|H<1>}	101.6555	0.159	2	101.6555	0.025	2	101.7277	0.064	9	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)2(CC[6a]O)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{3|H<1>}	N[5](C[5]C[5]HH)2(CC[6a]O){2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|C<3>,2|H<1>}	101.7225	0.190	2	101.7225	0.036	2	101.7277	0.064	9	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<4>,2|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){3|C<3>}	101.9765	0.170	2	101.9765	0.029	2	101.7277	0.064	9	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	101.6285	0.496	2	101.6285	0.246	2	101.7277	0.064	9	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]2)(H)2	N[5](C[5]C[5]HH)2(C[5]C[5]2)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]2)(H)2{1|C<3>,1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(C[5]C[5]2){1|Cl<1>,1|C<3>,2|O<2>,3|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|C<3>,2|H<1>}	101.7070	0.372	2	101.7070	0.138	2	101.7070	0.138	2	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]2)(H)2	N[5](C[5]C[5,6a]O[5]H)(C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]2)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,6a]O[5]H)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	102.6295	0.408	2	102.6295	0.166	2	102.6295	0.166	2	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:1:	N[5]-3:C[5]-3:H-1:H-1:	B[6,6]-4:C[5]-4:C[5]-3:	C[5]-4:N[5]-3:H-1:	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H)2	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]HH)(C[5]N[5]H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H)2{1|H<1>,1|N<3>,3|C<4>}	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](C[5]N[5]HH)(N[5]C[5]C)(H){1|B<4>,1|H<1>}	107.8750	0.000	1	107.8750	0.000	1	107.8750	0.000	1	102.2926	2.751	14	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(CCO){2|C<4>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CH3){1|C<3>,2|H<1>}	102.8680	0.321	2	102.8680	0.103	2	102.8680	0.103	2	102.8680	0.103	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{4|H<1>}	N[5](C[5]C[5]HH)2(CNS){3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>}	102.3290	0.000	1	102.3290	0.000	1	103.1493	0.519	3	103.1493	0.519	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{4|H<1>}	N[5](C[5]C[5]HH)2(CSS){3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>}	103.5595	0.170	2	103.5595	0.029	2	103.1493	0.519	3	103.1493	0.519	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCH){1|H<1>,2|C<3>}	103.0390	0.000	1	103.0390	0.000	1	102.9443	0.007	3	102.9443	0.007	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CHH){1|H<1>,2|C<3>}	102.8970	0.000	2	102.8970	0.000	2	102.9443	0.007	3	102.9443	0.007	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	3:4:2:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-2:	C[5](C[5]C[6a]N[5])(N[5]C[5]S)(H)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5])	C[5](C[5]C[6a]N[5])(N[5]C[5]S)(H)2{1|C<4>,3|C<3>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	100.0070	0.434	2	100.0070	0.188	2	100.0070	0.188	2	100.0070	0.188	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]C){1|S<4>,3|C<3>,3|H<1>}	101.9890	0.000	1	101.9890	0.000	1	101.9890	0.000	1	101.9890	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|S<4>}	101.7580	0.000	1	101.7580	0.000	1	101.7580	0.000	1	101.7580	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2){1|C<3>,1|N<3>,1|S<4>,6|H<1>}	104.8120	0.000	1	104.8120	0.000	1	104.8120	0.000	1	103.5970	2.952	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CHH){1|C<3>,1|H<1>,1|S<4>}	102.3820	0.000	1	102.3820	0.000	1	102.3820	0.000	1	103.5970	2.952	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	3:3:4:	3:4:1:	N[5]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]N[6a]2)(C[5]C[5]HO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(OC)(H){2|C<3>,2|N<2>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]N[6a]2)(C[5]C[5]HO){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(O){1|H<1>,3|C<3>}	104.2080	0.000	1	104.2080	0.000	1	104.2080	0.000	1	104.2080	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	3:4:3:	3:4:1:	C[5]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(O){1|H<1>,3|C<3>}	104.6647	0.098	3	104.6647	0.010	3	104.6647	0.010	3	104.6647	0.010	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO)	C[5](C[5]N[5]HO)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO){2|H<1>}	C[5](C[5]N[5]HO)(C[5]C[5]H)(H){1|C<3>,1|O<1>}	103.0320	0.000	1	103.0320	0.000	1	102.8485	0.067	2	102.8485	0.067	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO)	C[5](C[5]N[5]HO)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[5]N[5]HO)(C[5]C[5]C)(H){1|C<3>,1|O<1>}	102.6650	0.000	1	102.6650	0.000	1	102.8485	0.067	2	102.8485	0.067	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	4:3:4:	3:4:3:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3)	C[5](C[5a]C[5a]S[5a])(C[5]N[5]HO)(C[5]C[5]Cl)	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(OC)(H){1|Cl<1>,1|C<3>,1|O<1>,1|S<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3){1|Cl<1>,1|C<3>}	C[5](C[5a]C[5a]S[5a])(C[5]N[5]HO)(C[5]C[5]Cl){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	103.1250	0.000	1	103.1250	0.000	1	103.1250	0.000	1	103.1335	0.000	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	4:3:4:	3:4:3:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]Cl)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(OC)(H){1|Cl<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3){1|Cl<1>,1|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]Cl){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	103.1420	0.000	1	103.1420	0.000	1	103.1420	0.000	1	103.1335	0.000	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	4:3:4:	4:3:2:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-2:	C[5](C[5]C[5]O)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]N[5]HO)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(OH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<2>}	C[5](C[5]N[5]HO)(C[5]C[5]H)(OC){1|C<4>,1|O<1>}	100.6705	0.295	2	100.6705	0.087	2	100.6705	0.087	2	101.5395	0.647	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	4:3:4:	4:3:2:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:S-2:	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]N[5]HO)(C[5]C[5]Br)(SC[6a])	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H){1|Br<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|Br<1>,1|S<2>}	C[5](C[5]N[5]HO)(C[5]C[5]Br)(SC[6a]){1|C<4>,1|O<1>}	102.7240	0.000	1	102.7240	0.000	1	101.9740	0.294	4	101.5395	0.647	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:2:1:	4:3:4:	4:3:2:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:S-2:	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]N[5]HO)(C[5]C[5]Cl)(SC[6a])	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H){1|Cl<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|Cl<1>,1|S<2>}	C[5](C[5]N[5]HO)(C[5]C[5]Cl)(SC[6a]){1|C<4>,1|O<1>}	101.7240	0.257	3	101.7240	0.066	3	101.9740	0.294	4	101.5395	0.647	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	3:4:3:	3:4:3:	N[5]-3:C[5]-3:N[5a]-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[5]-4:C-3:	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]C)(N[5a]C[5a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(C[5]C[5]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5]H)(CC[5a]C[6a])	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]C)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(C[5]C[5]N[5]){1|H<1>,8|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5]H)(CC[5a]C[6a]){1|H<1>,5|C<3>}	102.6340	0.000	1	102.6340	0.000	1	102.6340	0.000	1	102.6340	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	3:4:3:	4:2:1:	N[5]-3:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O[5]-2:C-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]O)	C[5](C[5]N[5]HN)(O[5]C[5])(C)	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(NHS)(H){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]O){1|C<1>,2|C<3>,2|H<1>}	C[5](C[5]N[5]HN)(O[5]C[5])(C){1|C<3>,1|O<1>}	100.1820	0.000	1	100.1820	0.000	1	100.1820	0.000	1	100.1820	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]C)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]C)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){2|C<3>,4|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H){1|C<3>,1|O<1>}	102.2400	0.000	1	102.2400	0.000	1	102.2400	0.000	1	102.2400	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(H){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	100.4810	0.000	1	100.4810	0.000	1	100.4810	0.000	1	100.4810	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:1:	4:3:4:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|C<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3){1|H<1>,1|O<1>}	100.7700	0.000	1	100.7700	0.000	1	100.7700	0.000	1	100.7700	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:2:	4:4:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN)	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){4|H<1>,5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(CHN){3|C<3>}	102.9830	0.000	1	102.9830	0.000	1	102.9830	0.000	1	102.9830	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	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](C[5]C[6a]N[5]H)(N[5]C[5]C)(O){1|O<1>,3|C<3>}	101.8130	0.000	1	101.8130	0.000	1	101.6235	0.072	2	101.6235	0.072	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|S<1>,2|C<3>,3|H<1>}	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](C[5]C[6a]N[5]H)(N[5]C[5]H)(O){1|S<1>,3|C<3>}	101.4340	0.000	1	101.4340	0.000	1	101.6235	0.072	2	101.6235	0.072	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|O<2>,2|H<1>,5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO){1|O<1>,3|C<3>}	102.4435	0.166	2	102.4435	0.028	2	102.4435	0.028	2	102.4435	0.028	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:2:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH){3|C<3>}	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	100.1570	0.000	1	100.1570	0.000	1	99.8294	0.104	3	101.5640	12.106	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:2:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH){3|C<3>}	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	99.6655	0.218	2	99.6655	0.048	2	99.8294	0.104	3	101.5640	12.106	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:2:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:S[5]-2:C-3:	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CC[6a]HH)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H){1|N<2>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CC[6a]HH){3|C<3>}	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(CC[6a]H){1|C<4>,1|N<2>,2|C<3>}	106.7680	0.000	1	106.7680	0.000	1	106.7680	0.000	1	101.5640	12.106	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H){1|C<4>,1|O<1>,4|C<3>}	101.4500	0.000	1	101.4500	0.000	1	101.4500	0.000	1	101.4793	0.287	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	102.1580	0.000	1	102.1580	0.000	1	102.1580	0.000	1	101.4793	0.287	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:1:	N[5]-3:C[5]-3:C-3:H-1:	C[5]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH){4|C<3>,4|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	101.4610	0.000	1	101.4610	0.000	1	101.4610	0.000	1	101.4793	0.287	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:1:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]H)(H){1|N<3>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH){4|C<3>,4|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H){1|H<1>,4|C<3>}	100.8480	0.000	1	100.8480	0.000	1	100.8480	0.000	1	101.4793	0.287	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|Br<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,3|C<3>}	102.0690	0.000	1	102.0690	0.000	1	102.0690	0.000	1	102.0690	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:1:	3:4:3:	C[6a]-3:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-3:C[5]-4:C-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H){2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|C<3>}	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O){1|H<1>,6|C<3>}	102.3435	1.197	2	102.3435	1.433	2	102.3435	1.433	2	102.3435	1.433	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){1|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CCO){1|C<4>,2|C<3>}	101.3330	0.000	1	101.3330	0.000	1	101.3330	0.000	1	101.1145	0.421	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]H){1|S<4>,4|C<3>}	100.7710	0.000	1	100.7710	0.000	1	101.0417	0.600	3	101.1145	0.421	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]2)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]N[5])(CC[6a]2){1|S<4>,4|C<3>}	101.9150	0.000	1	101.9150	0.000	1	101.0417	0.600	3	101.1145	0.421	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(CC[6a]2)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(CC[6a]2){1|S<4>,2|C<3>}	100.4390	0.000	1	100.4390	0.000	1	101.0417	0.600	3	101.1145	0.421	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:O[5]-2:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CF3)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]S)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CF3){1|S<4>,4|C<3>}	101.3500	0.000	1	101.3500	0.000	1	101.3500	0.000	1	101.3500	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	3:4:1:	N[5]-3:C[5]-3:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5,6]-3:C[5]-4:H-1:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]2)(H)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[5](C[5,6]C[6,6a]C[5,6])(C[5]C[6a]N[5]H)(H)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	C[5](C[5,6]C[6,6a]C[5,6])(C[5]C[6a]N[5]H)(H){1|C<4>,6|C<3>}	102.0410	0.000	1	102.0410	0.000	1	102.0410	0.000	1	102.0410	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H){2|H<1>,3|C<3>}	100.4520	0.000	1	100.5060	0.006	2	100.5060	0.006	2	101.8817	1.417	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H){2|H<1>,3|C<3>}	100.5600	0.000	1	100.5060	0.006	2	100.5060	0.006	2	101.8817	1.417	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,3|C<3>}	101.6210	0.000	1	101.6210	0.000	1	101.6210	0.000	1	101.8817	1.417	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:1:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)(H){1|O<2>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H){1|H<1>,4|C<3>}	102.5190	0.000	1	102.5190	0.000	1	102.5190	0.000	1	101.8817	1.417	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:1:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(H){1|S<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<1>,1|S<4>,2|H<1>,6|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O){1|H<1>,4|C<3>}	103.0690	0.049	2	103.0690	0.002	2	103.0690	0.002	2	101.8817	1.417	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,8|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]C){3|H<1>,6|C<3>}	103.0040	0.000	1	103.0040	0.000	1	103.0040	0.000	1	101.6243	0.312	9	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|Br<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	101.5270	0.000	1	101.4705	0.063	6	101.4519	0.051	8	101.6243	0.312	9	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<2>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	101.6403	0.169	3	101.4705	0.063	6	101.4519	0.051	8	101.6243	0.312	9	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	101.1875	0.087	2	101.4705	0.063	6	101.4519	0.051	8	101.6243	0.312	9	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){4|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,4|C<3>}	101.2700	0.000	1	101.2700	0.000	1	101.4519	0.051	8	101.6243	0.312	9	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO){1|H<1>,6|C<3>}	101.5220	0.000	1	101.5220	0.000	1	101.4519	0.051	8	101.6243	0.312	9	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:4:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O){1|H<1>,4|C<3>}	103.2220	0.154	2	103.2220	0.024	2	103.2220	0.024	2	103.2220	0.024	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:3:	4:4:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H){1|O<2>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]H){2|H<1>,3|C<3>}	102.7520	0.000	1	102.7520	0.000	1	102.7520	0.000	1	102.7520	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-3:C[5]-4:H-1:	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO)	C[5](C[5,6]C[5,6]C[6])(C[5]N[5]CH)(H)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H){1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5]N[5]CH)(H){1|S<4>,2|C<4>,3|H<1>}	101.0880	0.000	1	101.0880	0.000	1	101.0880	0.000	1	101.0880	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	3:4:3:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H){1|S<4>,3|C<3>,3|H<1>}	102.2160	0.000	1	102.2160	0.000	1	102.2160	0.000	1	102.2160	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H){1|H<1>,1|S<4>,5|C<3>}	100.1510	0.000	1	100.1510	0.000	1	100.1510	0.000	1	100.1510	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	99.6201	0.000	1	99.6201	0.000	1	99.6201	0.000	1	99.6201	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(CClHH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(CClHH){1|S<4>,2|H<1>,4|C<3>}	100.8080	0.000	1	100.8080	0.000	1	100.8080	0.000	1	100.8080	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	3:4:4:	3:4:2:	C[5]-3:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:N-2:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]O)(NC[6a])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3){1|H<1>,1|N<2>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]O)(NC[6a]){1|C<4>,1|H<1>,4|C<3>}	102.7730	0.000	1	102.7730	0.000	1	102.7730	0.000	1	102.7730	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]H)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H)	C[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]H)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5])(H){1|H<1>,1|O<1>,4|C<3>}	101.1340	0.000	1	101.1340	0.000	1	101.1340	0.000	1	101.1340	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	4:3:1:	4:3:4:	C[5]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	C[5](C[5]N[5]CO)(C[5]C[5]C)(CHHO)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH){1|C<4>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){2|C<4>}	C[5](C[5]N[5]CO)(C[5]C[5]C)(CHHO){1|H<1>,1|O<1>}	102.2070	0.000	1	102.2070	0.000	1	102.2070	0.000	1	102.2070	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	4:3:2:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC)	C[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH){1|O<1>,2|H<1>,3|C<3>}	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]N[5]O)(C[5]C[6a]C[5])(H){1|O<1>,1|O<2>,4|C<3>}	98.7020	0.000	1	98.7020	0.000	1	98.7020	0.000	1	98.7020	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO)	C[5](C[5]C[6a]N[5]O)(C[5]C[5]H)(CSS)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH){3|C<3>,3|H<1>}	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[6a]N[5]O)(C[5]C[5]H)(CSS){4|C<3>}	100.8210	0.000	1	100.8210	0.000	1	100.8210	0.000	1	100.8210	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5])(H){1|C<4>,1|O<1>,4|C<3>}	100.6370	0.000	1	100.6370	0.000	1	100.6370	0.000	1	99.7404	1.608	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:Br-1:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]N[5]O)(C[5]C[5]C)(Br)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>}	C[5](C[5]C[6a]N[5]O)(C[5]C[5]C)(Br){1|O<1>,1|S<4>,2|C<3>}	98.8437	0.000	1	98.8437	0.000	1	98.8437	0.000	1	99.7404	1.608	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:2:	4:4:3:	3:4:2:	C[5]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]N[5]CO)(N[5]C[5])	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH){1|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CO)(N[5]C[5]){3|H<1>,4|C<3>}	99.5781	0.000	1	99.5781	0.000	1	99.5781	0.000	1	99.5781	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:3:4:	3:4:1:	N[5]-3:C[5]-3:C-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CN)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CN){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CN)(O){1|H<1>,3|C<3>}	102.4580	0.000	1	102.4580	0.000	1	102.4580	0.000	1	102.4580	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:1:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O){2|H<1>,4|C<3>}	102.7140	0.281	2	102.7140	0.079	2	102.7140	0.079	2	102.4013	0.340	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:1:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]N[5])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]N[5])(O){2|H<1>,6|C<3>}	102.7570	0.533	2	102.7570	0.284	2	102.6873	0.157	3	102.4013	0.340	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:1:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]N[5])(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]N[5])(O){1|N<3>,2|H<1>,5|C<3>}	102.5480	0.000	1	102.5480	0.000	1	102.6873	0.157	3	102.4013	0.340	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:1:	3:4:1:	C[5a]-3:C[5a]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])2(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])(O)	C[5](C[5a]C[5a,6a]C[5a])2(C[5]C[5,6a]O)(N[5]C[5,6a]H){2|H<1>,2|N<3>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(H){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])(O){2|H<1>,6|C<3>}	101.6595	0.329	2	101.6595	0.108	2	101.6595	0.108	2	102.4013	0.340	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:3:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2N[5])(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)2{4|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2N[5])(O){1|H<1>,7|C<3>}	101.3090	0.000	1	101.3090	0.000	1	101.3090	0.000	1	101.4447	0.241	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:3:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]N)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]N)(O){1|H<1>,5|C<3>}	102.0540	0.000	1	102.0540	0.000	1	101.7970	0.132	2	101.4447	0.241	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:3:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]N)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]N)(O){1|H<1>,5|C<3>}	101.5400	0.000	1	101.5400	0.000	1	101.7970	0.132	2	101.4447	0.241	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:3:	3:4:1:	C[5a]-3:C[5a]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])2(C[5]C[5,6a]O)(N[5]C[5,6a]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])(O)	C[5](C[5a]C[5a,6a]C[5a])2(C[5]C[5,6a]O)(N[5]C[5,6a]C){2|C<4>,2|N<3>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(CHO){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])(O){1|H<1>,7|C<3>}	100.8760	0.000	1	100.8760	0.000	1	100.8760	0.000	1	101.4447	0.241	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:4:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O){1|C<4>,1|H<1>,4|C<3>}	102.4710	0.000	1	102.4710	0.000	1	102.4710	0.000	1	102.0975	0.279	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	3:4:4:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]N[5])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(CCHH){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]N[5])(O){1|C<4>,1|H<1>,6|C<3>}	101.7240	0.000	1	101.7240	0.000	1	101.7240	0.000	1	102.0975	0.279	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:2:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-2:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O)	N[5](C[5]C[6a]C[5]C)(N[5]C[5])(H)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]N[5])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(N[5]C[5])(H){1|O<1>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]N[5])(O){1|C<4>,1|H<1>,3|C<3>}	100.7270	0.000	1	100.7270	0.000	1	100.7270	0.000	1	100.7270	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:2:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-2:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5])(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|S<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H){1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5])(O){1|H<1>,1|S<1>,4|C<3>}	100.1720	0.000	1	100.1720	0.000	1	100.1720	0.000	1	100.1720	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(H)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(H){1|O<1>,5|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(O){1|H<1>,3|C<3>}	101.5340	0.000	1	101.5340	0.000	1	101.5340	0.000	1	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	101.1680	0.000	1	101.1680	0.000	1	101.1680	0.000	1	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]Cu)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Cu<4>,1|N<2>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H){1|Cu<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]Cu)(O){1|H<1>,1|N<2>,4|C<3>}	99.2467	0.263	7	99.2467	0.069	7	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]Ni)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Ni<4>,1|N<2>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H){1|Ni<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]Ni)(O){1|H<1>,1|N<2>,4|C<3>}	99.4214	0.000	1	99.4214	0.000	1	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	100.4428	0.275	8	100.4428	0.075	8	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]Co)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Co<6>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Co<6>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]Co)(O){1|H<1>,1|O<1>,4|C<3>}	99.2310	0.516	4	99.2310	0.267	4	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]Cu)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Cu<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Cu<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]Cu)(O){1|H<1>,1|O<1>,4|C<3>}	99.1956	0.666	3	99.1956	0.443	3	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|N<2>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O){1|H<1>,1|O<1>,4|C<3>}	100.6735	0.534	2	100.1370	0.492	4	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O){1|H<1>,1|O<1>,4|C<3>}	99.6004	0.196	2	100.1370	0.492	4	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]Zn)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Zn<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Zn<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]Zn)(O){1|H<1>,1|O<1>,4|C<3>}	98.9706	0.189	2	98.9706	0.036	2	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|S<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|H<1>,1|S<1>,4|C<3>}	99.6117	0.000	1	99.6117	0.000	1	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|S<1>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O){1|H<1>,1|S<1>,4|C<3>}	99.9297	0.000	1	99.9297	0.000	1	99.6849	0.453	31	99.7859	0.590	33	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:2:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:N-2:	C[5](C[6a]C[6a]2)2(C[5]N[5]N)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[6a]C[5])(NH)	C[5](C[6a]C[6a]2)2(C[5]N[5]N)(N[5]C[5]H){1|O<1>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,5|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[6a]C[5])(NH){1|H<1>,1|O<1>,6|C<3>}	100.7120	0.000	1	100.7120	0.000	1	100.7120	0.000	1	100.7120	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:3:	3:4:3:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2{1|C<2>,1|N<3>,2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO){1|C<2>,1|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]C){1|Br<1>,1|H<1>,1|N<3>,3|C<3>}	104.8570	0.000	1	104.8570	0.000	1	104.8570	0.000	1	104.8570	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:4:	3:4:3:	N[5]-3:C[5]-3:C-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5]-3:C[5]-4:C-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO)	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2{5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO){3|C<3>}	101.8600	0.000	1	101.8600	0.000	1	101.8600	0.000	1	101.8600	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(CCHH)	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(CCHH){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,4|C<3>}	100.4100	0.000	1	100.4100	0.000	1	100.4100	0.000	1	100.8005	0.305	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	C[6a]-3:C[6a]-3:N[5]-3:C[5]-3:	C[5]-4:C[5]-3:Si-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(N[5]C[5]Si)(C[5]N[5]O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3)	C[5](C[5]C[6a]2N[5])(N[5]C[5]Si)(O)	C[5](C[6a]C[6a]2)2(N[5]C[5]Si)(C[5]N[5]O){1|Si<4>,1|O<1>,4|C<3>,4|H<1>}	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](C[5]C[6a]2N[5])(N[5]C[5]Si)(O){1|Si<4>,1|O<1>,4|C<3>}	101.1910	0.000	1	101.1910	0.000	1	101.1910	0.000	1	100.8005	0.305	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2{1|H<1>,2|C<3>}	N[5](C[5]C[5]CC)2(O){2|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]H)(H){1|O<1>,2|C<3>}	100.8950	0.304	2	100.8950	0.092	2	100.8950	0.092	2	102.8360	5.077	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[6a]-3:C[5]-3:C[6]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(C[6]C[6]2)(N[5]S[5]H)	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H)	C[5](C[5]C[6a]C[6]N[5])(N[5]S[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(C[6]C[6]2)(N[5]S[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H){1|C<2>,1|C<4>,1|O<1>,3|C<3>}	C[5](C[5]C[6a]C[6]N[5])(N[5]S[5]C)(O){1|C<2>,1|H<1>,2|O<1>,3|C<3>}	104.5900	0.000	1	104.5900	0.000	1	104.5900	0.000	1	102.8360	5.077	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]S[5]H)	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H)	C[5](C[5]C[6a]2N[5])(N[5]S[5]C)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]S[5]H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]S[5]C)(O){1|H<1>,2|O<1>,4|C<3>}	104.9640	0.000	1	104.9640	0.000	1	104.9640	0.000	1	102.8360	5.077	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:2:	C[5]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)2(N[5]S[5]H)	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H)	C[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(N[5]S[5])	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)2(N[5]S[5]H){2|O<1>,4|H<1>,6|C<3>}	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H){5|C<3>}	C[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(N[5]S[5]){2|O<1>,3|H<1>,6|C<3>}	102.5695	0.248	2	102.5695	0.062	2	102.5695	0.062	2	102.5695	0.062	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:3:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH)	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2{1|Ni<6>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH){1|O<1>,2|C<4>}	98.7892	0.000	1	98.7892	0.000	1	98.7892	0.000	1	98.7892	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:4:3:	4:3:4:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]H)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){1|Cl<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]H)(CH3){2|H<1>,3|C<3>}	101.3640	0.000	1	101.1980	0.055	2	101.1980	0.055	2	101.1980	0.055	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:3:	4:4:3:	4:3:4:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]H)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]H)(CH3){2|H<1>,3|C<3>}	101.0320	0.000	1	101.1980	0.055	2	101.1980	0.055	2	101.1980	0.055	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O){2|H<1>,4|C<3>}	102.0380	0.062	2	102.0380	0.004	2	101.7563	0.240	3	102.1041	0.305	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CHHN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CHHN){1|Br<1>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O){2|H<1>,4|C<3>}	101.1930	0.000	1	101.1930	0.000	1	101.7563	0.240	3	102.1041	0.305	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]2H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]2H){1|O<1>,4|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(O){1|C<4>,3|H<1>,5|C<3>}	101.5070	0.000	1	101.5070	0.000	1	101.5070	0.000	1	102.1041	0.305	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C[6]-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[6]C[6]2H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[6]N[5])(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[6]C[6]2H){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C[6])(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[6]N[5])(O){1|C<4>,3|H<1>,5|C<3>}	102.5767	0.315	3	102.5767	0.099	3	102.5767	0.099	3	102.1041	0.305	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O){2|H<1>,4|C<3>}	102.0460	0.000	1	102.0460	0.000	1	102.1783	0.330	3	102.1041	0.305	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3){1|C<4>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O){2|H<1>,4|C<3>}	101.6820	0.000	1	101.6820	0.000	1	102.1783	0.330	3	102.1041	0.305	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O){1|N<3>,2|H<1>,3|C<3>}	102.8070	0.000	1	102.8070	0.000	1	102.1783	0.330	3	102.1041	0.305	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:2:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:N-2:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(NC[6a])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|N<2>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(NC[6a]){2|H<1>,4|C<3>}	101.8460	0.000	1	101.8460	0.000	1	101.8460	0.000	1	101.8460	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	3:4:4:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]CH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]CH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O){1|C<4>,1|H<1>,4|C<3>}	102.9480	0.000	1	102.9480	0.000	1	102.9480	0.000	1	102.9480	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:1:	4:2:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:S[5]-2:O-1:	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN)	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H)	C[5](C[5]C[6a]N[5]C)(S[5]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H){1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(S[5]C[5])(O){1|H<1>,1|O<1>,2|C<3>}	105.4495	0.148	2	105.4495	0.022	2	105.4495	0.022	2	105.4495	0.022	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:1:	4:3:1:	C[5a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5a]C[5a]O[5a])(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[5a]C[5]C)(C[5]N[5]S)(H)	C[5](C[5]C[5a]N[5]C)(N[5]C[6a]C[5])(O)	C[5](C[5a]C[5a]O[5a])(C[5]N[5]O)(N[5]C[5]H)(CH3){1|H<1>,1|S<1>,3|C<3>}	N[5](C[5]C[5a]C[5]C)(C[5]N[5]S)(H){1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5a]N[5]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<2>,1|S<1>,3|C<3>}	100.0650	0.000	1	100.0650	0.000	1	100.0650	0.000	1	100.5037	0.303	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	101.0090	0.000	1	101.0090	0.000	1	100.5524	0.314	9	100.5037	0.303	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	100.3901	0.497	6	100.3901	0.247	6	100.5524	0.314	9	100.5037	0.303	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]N)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	101.4340	0.000	1	101.4340	0.000	1	100.5524	0.314	9	100.5037	0.303	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]N[6a])(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	C[5](C[6a]C[6a]N[6a])(C[5]N[5]O)(N[5]C[5]H)(CH3){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	100.1880	0.000	1	100.1880	0.000	1	100.5524	0.314	9	100.5037	0.303	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:2:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(OPt)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(OPt){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(H){1|O<2>,3|C<3>}	99.0043	0.000	1	99.0043	0.000	1	99.0043	0.000	1	99.0043	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:3:	4:2:2:	N[5]-3:C[6a]-3:C[5]-3:C-4:	C[5]-4:C[6a]-3:S[5]-3:	C[5]-4:N[5]-2:O-2:	C[5](N[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]N[5]O)(CH3)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(S[5]N[5]O)	C[5](C[5]C[6a]N[5]C)(N[5]S[5])(OC)	C[5](N[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]N[5]O)(CH3){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(S[5]N[5]O){1|O<2>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]S[5])(OC){1|O<1>,3|C<3>}	99.7281	0.000	1	99.7281	0.000	1	99.7281	0.000	1	99.7281	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:N-3:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]N)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(NCH)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]N)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	99.7689	0.152	3	99.7689	0.023	3	99.7689	0.023	3	99.7689	0.023	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]H)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>}	100.8618	0.350	8	100.8618	0.122	8	100.8676	0.107	9	100.7547	0.174	16	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]C[6a]N[5]C)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(C[5]C[6a]C[5])(H){1|C<4>,1|O<1>,4|C<3>}	100.9140	0.000	1	100.9140	0.000	1	100.8676	0.107	9	100.7547	0.174	16	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	101.0703	0.021	3	101.0703	0.000	3	101.0703	0.000	3	100.7547	0.174	16	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]S)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]S)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|O<1>,1|S<4>,2|C<3>}	100.2639	0.353	4	100.2639	0.125	4	100.2639	0.125	4	100.7547	0.174	16	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:2:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:N-2:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(NH)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(NH){1|C<4>,1|O<1>,2|C<3>}	100.2300	0.000	1	100.7800	0.213	7	100.7800	0.213	7	100.7800	0.213	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:2:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:N-2:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(NH)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(NH){1|C<4>,1|O<1>,2|C<3>}	100.8717	0.430	6	100.7800	0.213	7	100.7800	0.213	7	100.7800	0.213	7	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:2:	4:4:3:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[6a]O[5])(C[5]C[5]C)(CF3)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH)	C[5](N[5]C[6a]O[5])(C[5]C[5]C)(CF3)(H){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5]){3|H<1>,4|C<3>}	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CCH){1|C<3>}	106.2080	0.000	1	106.2080	0.000	1	106.2080	0.000	1	106.2080	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:3:	3:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(O){1|H<1>,3|C<3>}	103.5660	0.000	1	103.5660	0.000	1	103.5660	0.000	1	103.5660	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CC[6a]HH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]S){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|S<1>}	101.8380	0.433	2	101.8380	0.187	2	101.8380	0.187	2	101.8380	0.187	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:3:	4:3:2:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:O-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHO)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC){1|C<3>,1|O<1>}	101.5060	0.000	1	101.5060	0.000	1	101.5060	0.000	1	101.5060	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:3:	4:3:4:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]HO)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CH3)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]HO)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(CH3){1|C<3>,1|O<1>}	102.1580	0.000	1	102.1580	0.000	1	102.1580	0.000	1	101.8160	0.234	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:3:	4:3:4:	N[5]-3:C[5]-3:C-4:H-1:	N[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:C-4:	C[5](N[5]N[5a]C[5])(C[5]C[5]C)(CH3)(H)	N[5](N[5a]C[5a]2)(C[5]C[5]CH)(C[5]C[5]C)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3)	C[5](N[5]N[5a]C[5])(C[5]C[5]C)(CH3)(H){2|C<3>,2|C<4>}	N[5](N[5a]C[5a]2)(C[5]C[5]CH)(C[5]C[5]C){2|C<3>,4|C<4>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(CH3){1|C<4>,1|N<3>}	101.4740	0.000	1	101.4740	0.000	1	101.4740	0.000	1	101.8160	0.234	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:3:	4:4:1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){2|C<3>,5|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>}	102.2180	0.000	1	102.2180	0.000	1	102.2180	0.000	1	102.4550	0.112	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:3:	4:4:1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHHO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHHO)(H){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O){1|C<3>,1|O<1>}	102.6920	0.000	1	102.6920	0.000	1	102.6920	0.000	1	102.4550	0.112	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:4:	3:4:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:C-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	104.1000	0.000	1	104.1000	0.000	1	104.1000	0.000	1	104.1000	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	3:4:4:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-3:C[5]-4:C-4:	C[5,5]-4:C[5]-4:O-1:	C[5](C[5]C[5,5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(CC[6a]HH)	C[5](C[5,5]C[5]2O[5])(C[5]N[5]CH)(O)	C[5](C[5]C[5,5]O)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(CC[6a]HH){1|C<3>,1|O<1>,1|O<2>}	C[5](C[5,5]C[5]2O[5])(C[5]N[5]CH)(O){1|C<3>,1|O<1>,3|C<4>}	100.4900	0.000	1	100.4900	0.000	1	100.4900	0.000	1	100.4900	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]H)(CCCH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|H<1>,1|O<1>}	100.2340	0.000	1	100.2340	0.000	1	100.4470	0.144	8	102.3231	7.804	12	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|H<1>,1|O<1>}	100.4347	0.558	4	100.4347	0.311	4	100.4470	0.144	8	102.3231	7.804	12	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|H<1>,1|O<1>}	100.5415	0.052	2	100.5415	0.003	2	100.4470	0.144	8	102.3231	7.804	12	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]H)(CHHS)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]H)(CHHS)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|H<1>,1|O<1>}	100.5200	0.000	1	100.5200	0.000	1	100.4470	0.144	8	102.3231	7.804	12	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:S[5]-2:O-1:	C[5](C[5]S[5]O)(N[5]C[5]H)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]S[5]O)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(O)	C[5](C[5]S[5]O)(N[5]C[5]H)(CCHH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(H){1|O<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(O){1|H<1>,1|O<1>}	105.7810	0.068	2	105.7810	0.005	2	106.0752	0.120	4	102.3231	7.804	12	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:S[5]-2:O-1:	C[5](C[5]S[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]S[5]O)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(O)	C[5](C[5]S[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(H){1|O<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(O){1|H<1>,1|O<1>}	106.3695	0.093	2	106.3695	0.009	2	106.0752	0.120	4	102.3231	7.804	12	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(O){1|H<1>,1|O<1>}	102.5920	0.055	2	102.5920	0.003	2	102.6860	0.054	4	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(O){1|H<1>,1|O<1>}	102.7800	0.354	2	102.7800	0.125	2	102.6860	0.054	4	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	101.1170	0.000	1	101.1170	0.000	1	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|C<4>,1|S<1>}	N[5](C[5]C[5]CH)(C[5]N[5]S)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	100.9340	0.000	1	100.9340	0.000	1	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|H<1>,1|S<1>}	N[5](C[5]C[5]CH)(C[5]N[5]S)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|H<1>,1|S<1>}	100.6340	0.000	1	100.6340	0.000	1	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]N)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|N<2>}	N[5](C[5]C[5]CH)(C[5]N[5]N)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|N<2>}	102.4860	0.000	1	102.4860	0.000	1	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	100.6067	0.107	3	100.6067	0.011	3	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	100.9140	0.000	1	100.9140	0.000	1	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<4>,1|S<1>}	N[5](C[5]C[5]CH)(C[5]N[5]S)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	101.1280	0.000	1	101.1280	0.000	1	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	101.1105	0.214	2	101.1105	0.046	2	101.0231	0.294	11	101.4665	0.801	15	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-2:	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OH)	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<4>,1|O<2>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(OH){1|H<1>,1|O<1>}	100.4430	0.024	2	100.4430	0.001	2	100.4430	0.001	2	100.4430	0.001	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	C[5](C[5]C[5]N)(N[5]C[5]H)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]N[5]CH)(C[5]C[5]H)(NCH)	C[5](C[5]C[5]N)(N[5]C[5]H)(CH3)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|H<1>,1|N<3>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(NCH){1|H<1>,1|O<1>}	101.5460	0.013	2	101.5460	0.000	2	101.5460	0.000	2	101.5460	0.000	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(O){1|H<1>,1|O<1>}	101.9830	0.000	1	101.9830	0.000	1	102.2108	0.076	5	102.2108	0.076	5	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O){1|H<1>,1|O<1>}	101.9360	0.000	1	101.9360	0.000	1	102.2108	0.076	5	102.2108	0.076	5	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CHHO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CHHO)(H){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O){1|H<1>,1|O<1>}	102.3783	0.214	3	102.3783	0.046	3	102.2108	0.076	5	102.2108	0.076	5	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:4:2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:N-2:	C[5](C[5]C[5]N)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NN)	C[5](C[5]C[5]N)(N[5]C[5]H)(CCCH)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|N<2>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NN){1|H<1>,1|O<1>}	101.2140	0.000	1	101.2140	0.000	1	101.2140	0.000	1	101.2140	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:2:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]O)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O)	C[5](C[5]C[5]O)(N[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>}	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)(C[5]N[5]CH)(O){1|O<1>,1|O<2>}	99.5490	0.000	1	99.5490	0.000	1	99.5490	0.000	1	99.5490	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	3:4:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|C<3>,1|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	101.5310	0.069	2	101.5310	0.005	2	101.5310	0.005	2	101.5310	0.005	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O[5]-2:H-1:	C[5](C[5]O[5]H)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]N[5]CH)(O[5]C[5])(H)	C[5](C[5]O[5]H)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){1|H<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(H){1|C<3>,1|O<1>}	100.5250	0.000	1	100.5250	0.000	1	100.5250	0.000	1	100.5250	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H){1|C<3>,1|O<1>}	101.8315	0.366	4	101.8315	0.134	4	101.7112	0.305	12	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H){1|C<3>,1|O<1>}	101.6270	0.000	1	101.6270	0.000	1	101.7112	0.305	12	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H){1|C<3>,1|O<1>}	101.5443	0.945	4	101.5443	0.892	4	101.7112	0.305	12	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H){1|C<3>,1|O<1>}	101.8013	0.200	3	101.8013	0.040	3	101.7112	0.305	12	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|S<1>}	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|C<3>,1|S<1>}	101.5460	0.051	2	101.5460	0.003	2	101.5444	0.025	5	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCH)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]HH)(H){1|C<4>,1|S<1>}	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCH){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|S<1>}	101.5300	0.000	1	101.5300	0.000	1	101.5444	0.025	5	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,1|S<1>}	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|C<3>,1|S<1>}	101.7720	0.000	1	101.7720	0.000	1	101.5444	0.025	5	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H){1|H<1>,1|S<1>}	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|C<3>,1|S<1>}	101.3280	0.000	1	101.3280	0.000	1	101.5444	0.025	5	101.6621	0.222	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:O-2:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){1|H<1>,1|O<2>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC){1|C<3>,1|O<1>}	100.9480	0.000	1	100.9480	0.000	1	100.9480	0.000	1	100.9480	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CHO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(CHO){2|C<3>}	102.7680	0.000	1	102.7680	0.000	1	102.7680	0.000	1	102.7680	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]CN)(C[5]N[5]CH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|N<3>,1|O<1>}	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)(C[5]N[5]CH)(O){1|C<3>,1|O<1>}	101.7450	0.000	1	101.7450	0.000	1	101.7450	0.000	1	101.7450	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	3:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(O){1|C<4>,1|O<1>,2|C<3>}	102.9360	0.000	1	102.9360	0.000	1	102.8890	0.004	2	102.8890	0.004	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	3:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCHH)	C[5](N[5]C[4]C[5])(C[5]N[5]CH)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCHH){1|C<4>,1|O<1>}	C[5](N[5]C[4]C[5])(C[5]N[5]CH)(O){1|C<3>,1|O<1>,3|C<4>}	102.8420	0.000	1	102.8420	0.000	1	102.8890	0.004	2	102.8890	0.004	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	3:4:4:	N[5]-3:C[5]-3:C-4:H-1:	B[5,5a]-4:C[6a]-3:C[5]-4:	N[5]-3:C[5]-4:C-4:	C[5](N[5]B[5,5a]C[6a])(C[5]N[5]C)(CH3)(H)	N[5](B[5,5a]O[5a]2N[5])(C[6a]C[6a]2)(C[5]C[5]CH)	C[5](N[5]B[5,5a]C[6a])(C[5]N[5]CH)(CH3)	C[5](N[5]B[5,5a]C[6a])(C[5]N[5]C)(CH3)(H){2|O<2>,3|C<3>}	N[5](B[5,5a]O[5a]2N[5])(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,2|H<1>,5|C<3>}	C[5](N[5]B[5,5a]C[6a])(C[5]N[5]CH)(CH3){2|O<2>,3|C<3>}	104.1475	0.132	2	104.1475	0.017	2	104.1475	0.017	2	104.1475	0.017	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<4>,1|O<1>}	100.9230	0.000	1	100.9230	0.000	1	100.9230	0.000	1	100.9230	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)	C[5](C[5]N[5]CH)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(O){1|C<4>,1|O<1>}	102.8240	0.000	1	102.8240	0.000	1	102.8850	0.007	2	102.8850	0.007	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]N[5]CH)(C[5]C[5]2)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	C[5](C[5]N[5]CH)(C[5]C[5]2)(O){1|C<4>,1|O<1>,2|S<2>}	102.9460	0.000	1	102.9460	0.000	1	102.8850	0.007	2	102.8850	0.007	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:3:2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-2:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH)	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH){1|H<1>,1|O<2>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(OC){1|C<4>,1|O<1>}	101.3750	0.000	1	101.3750	0.000	1	102.3840	2.036	2	102.3840	2.036	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:3:2:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-2:	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH)	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC)	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH){1|C<4>,1|O<2>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(OC){1|C<4>,1|O<1>}	103.3930	0.000	1	103.3930	0.000	1	102.3840	2.036	2	102.3840	2.036	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:3:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CH3)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(CH3){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(CC[6a]C){2|C<4>}	102.1430	0.000	1	102.1430	0.000	1	102.1430	0.000	1	102.1430	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(O){1|C<4>,1|O<1>}	102.1830	0.000	1	102.1830	0.000	1	102.9830	1.280	2	102.9830	1.280	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHO)(H){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CH)(O){1|C<4>,1|O<1>}	103.7830	0.000	1	103.7830	0.000	1	102.9830	1.280	2	102.9830	1.280	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:	N[5,5]-3:C[5]-4:O-1:	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CCCH)(H)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O)	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	101.7190	0.000	1	101.7190	0.000	1	101.7190	0.000	1	101.7190	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC3)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC3)(H){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,2|H<1>}	103.9445	0.185	2	103.9445	0.034	2	104.4013	0.643	3	104.4013	0.643	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,2|H<1>}	105.3150	0.000	1	105.3150	0.000	1	104.4013	0.643	3	104.4013	0.643	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|C<4>}	101.7295	0.060	2	101.7295	0.004	2	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|H<1>}	101.4220	0.000	1	101.4220	0.000	1	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|C<4>}	101.8607	0.385	8	101.8607	0.148	8	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|C<4>}	102.1360	0.000	1	102.1360	0.000	1	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|H<1>}	100.6420	0.000	1	100.6420	0.000	1	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|C<4>}	101.6390	0.000	1	101.6390	0.000	1	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,1|C<4>,1|H<1>}	99.9671	0.000	1	99.9671	0.000	1	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|H<1>}	101.5030	0.000	1	101.5030	0.000	1	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){1|C<3>,1|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|H<1>,2|C<3>}	101.4970	0.000	1	101.4970	0.000	1	101.5971	0.346	17	101.5971	0.346	17	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|H<1>,2|C<4>}	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	100.6940	0.157	2	100.6940	0.025	2	101.4629	0.565	11	101.4629	0.565	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){3|C<4>}	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,2|C<4>}	101.7730	0.000	1	101.7730	0.000	1	101.4629	0.565	11	101.4629	0.565	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	101.3685	0.197	2	101.3685	0.039	2	101.4629	0.565	11	101.4629	0.565	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|O<2>,2|C<4>}	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<2>}	101.3555	0.276	2	101.3555	0.076	2	101.4629	0.565	11	101.4629	0.565	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,2|C<4>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,2|C<3>}	102.7730	0.484	2	102.7730	0.234	2	101.4629	0.565	11	101.4629	0.565	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H){1|H<1>,2|C<4>}	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	100.9685	0.193	2	100.9685	0.037	2	101.4629	0.565	11	101.4629	0.565	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:4:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H){1|C<3>,2|H<1>}	102.3475	0.467	2	102.3475	0.218	2	102.7037	0.490	3	102.7037	0.490	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:4:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]H){1|C<3>,2|H<1>}	103.4160	0.000	1	103.4160	0.000	1	102.7037	0.490	3	102.7037	0.490	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<2>}	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|N<3>,1|O<2>,2|H<1>}	104.5050	0.000	1	104.5050	0.000	1	104.5050	0.000	1	104.5050	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	3:3:4:	3:4:1:	N[5]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CH3)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CO)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CH3)(OH){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CO)(O){1|H<1>,3|C<3>}	102.8820	0.000	1	102.8820	0.000	1	102.8820	0.000	1	102.8820	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	3:3:4:	4:3:1:	N[5]-3:C[5]-3:C-4:O-2:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CO)	C[5](C[5]N[5]CO)(C[5]C[5]C)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH){4|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CO){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5](C[5]N[5]CO)(C[5]C[5]C)(O){2|C<3>}	101.9950	0.000	1	101.9950	0.000	1	101.9950	0.000	1	101.9950	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	3:4:1:	4:3:2:	C[5]-3:N[5]-3:C-4:C-2:	C[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:N-2:	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN)	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]C)(NH)	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O){1|N<2>,3|C<3>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(NH){1|C<3>,1|O<1>}	103.0660	0.000	1	103.0660	0.000	1	103.0660	0.000	1	103.0660	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	3:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:C-4:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(CCHH)	C[5](C[5]N[5]CO)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(CCHH){1|O<1>,3|C<3>}	C[5](C[5]N[5]CO)(C[5]C[5]C)(O){1|C<3>,1|C<4>}	102.6410	0.525	2	102.6410	0.275	2	102.6410	0.275	2	102.6410	0.275	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	C[5](C[5]N[5]CO)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH){1|C<3>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	C[5](C[5]N[5]CO)(C[5]C[5]C)(H){1|H<1>,1|O<1>}	100.4670	0.000	1	100.4670	0.000	1	100.4670	0.000	1	100.6053	0.015	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC)	N[5](C[5]C[5]CO)(C[5]C[5]C)(H)	C[5](C[5]N[5]CO)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC){1|C<3>,1|C<4>}	N[5](C[5]C[5]CO)(C[5]C[5]C)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CO)(C[5]C[5]C)(O){1|C<4>,1|H<1>}	100.6745	0.021	2	100.6745	0.000	2	100.6745	0.000	2	100.6053	0.015	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	4:3:1:	4:3:4:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	C[5](C[5]N[5]CO)(C[5]C[5]O)(CH3)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH){1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<4>,1|O<2>}	C[5](C[5]N[5]CO)(C[5]C[5]O)(CH3){1|H<1>,1|O<1>}	102.0630	0.000	1	102.0630	0.000	1	102.0630	0.000	1	102.0630	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]N[5]CO)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){2|H<1>}	C[5](C[5]N[5]CO)(C[5]C[5]H)(H){1|C<4>,1|O<1>}	100.0180	0.000	1	100.0180	0.000	1	100.0180	0.000	1	100.6370	0.477	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH)	N[5](C[5]C[5]CO)(C[5]N[5]S)(CCHH)	C[5](C[5]N[5]CO)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH){1|C<4>,1|S<1>}	N[5](C[5]C[5]CO)(C[5]N[5]S)(CCHH){1|C<4>,1|O<1>}	C[5](C[5]N[5]CO)(N[5]C[5]C)(O){1|C<4>,1|S<1>}	100.9465	0.616	2	100.9465	0.379	2	100.9465	0.379	2	100.6370	0.477	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	4:3:4:	4:3:3:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC)	N[5](C[5]C[5]CO)(C[5]C[5]C)(CH3)	C[5](C[5]N[5]CO)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC){1|C<2>,1|C<3>}	N[5](C[5]C[5]CO)(C[5]C[5]C)(CH3){1|C<2>,1|C<3>}	C[5](C[5]N[5]CO)(C[5]C[5]C)(CCH){1|C<3>,1|C<4>}	100.4490	0.000	1	100.4490	0.000	1	100.6765	0.104	2	100.6765	0.104	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:2:	4:3:4:	4:3:3:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>}	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO){1|C<4>,1|O<1>}	100.9040	0.000	1	100.9040	0.000	1	100.6765	0.104	2	100.6765	0.104	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	3:3:4:	3:4:1:	N[5]-3:C[5]-3:C-4:C-3:	C[5,6]-3:C[6a]-3:C[5]-4:	C[5,6]-3:C[5]-4:O-1:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO)	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](C[5,6]C[5,6]C[6])(C[5]N[5]CC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO){2|C<3>,2|C<4>}	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]CC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5]N[5]CC)(O){1|C<3>,2|C<4>,2|H<1>}	102.0300	0.000	1	102.0300	0.000	1	102.0300	0.000	1	102.0300	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	3:4:3:	3:4:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O){1|H<1>,3|C<3>}	102.7295	0.197	2	102.7295	0.039	2	102.7295	0.039	2	102.7295	0.039	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	C[5](C[5]N[5]CC)(C[5]C[5]N)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]N)(H){1|C<3>,1|O<1>}	102.0205	0.100	2	102.0205	0.010	2	102.0205	0.010	2	102.0485	0.002	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)	C[5](C[5]N[5]CC)(C[5]C[5]C)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C){1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(O){1|C<3>,1|C<4>}	102.0625	0.004	4	102.0625	0.000	4	102.0625	0.000	4	102.0485	0.002	6	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	3:4:3:	4:4:1:	N[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|C<3>,1|O<1>}	101.4230	0.000	1	101.4230	0.000	1	101.4230	0.000	1	101.4230	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	3:4:4:	3:4:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O){1|H<1>,1|S<4>,2|C<3>}	101.6550	0.000	1	101.6550	0.000	1	101.6550	0.000	1	101.6550	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO){1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|H<1>,1|O<1>,2|C<3>}	101.4940	0.000	1	101.4940	0.000	1	101.4940	0.000	1	101.4940	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]C)(H)	C[5](C[5]N[5]CC)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO){1|C<3>,1|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(O){1|C<4>,1|H<1>}	101.3740	0.059	2	101.3740	0.004	2	101.3740	0.004	2	100.5739	0.855	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:N-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH)	N[5](C[5]C[5]CN)(C[5]N[5]S)(H)	C[5](C[5]N[5]CN)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH){1|C<4>,1|S<1>}	N[5](C[5]C[5]CN)(C[5]N[5]S)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CN)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	99.7738	0.017	2	99.7738	0.000	2	99.7738	0.000	2	100.5739	0.855	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:1:	4:4:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|H<1>,1|O<1>}	101.5170	0.123	2	101.5170	0.015	2	101.5170	0.015	2	101.5170	0.015	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:4:	3:4:3:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO){2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3){2|C<3>}	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO){1|C<4>,3|C<3>}	101.2790	0.000	1	101.2790	0.000	1	101.2790	0.000	1	101.2790	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]HH)	C[5](C[5]N[5]CC)(C[5]C[5]C)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<3>,1|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]HH){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(O){2|C<4>}	101.9620	0.000	1	101.9620	0.000	1	101.9620	0.000	1	101.6045	0.256	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO)	N[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	101.2470	0.000	1	101.2470	0.000	1	101.2470	0.000	1	101.6045	0.256	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:3:4:	4:4:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|C<4>,1|O<1>}	102.0683	0.101	3	102.0683	0.010	3	102.0683	0.010	3	102.0683	0.010	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO)	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CC)2(O){2|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]H)(H){1|C<3>,1|C<4>,1|O<1>}	100.3740	0.000	1	100.3740	0.000	1	100.3740	0.000	1	100.3740	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:3:	4:4:1:	4:3:3:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH)	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH){1|Ni<6>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH){1|O<1>,2|C<4>}	99.2968	0.000	1	99.2968	0.000	1	99.2968	0.000	1	99.2968	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H){1|C<2>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O){1|C<2>,1|H<1>,2|C<3>}	102.1160	0.000	1	102.8167	0.389	3	102.8167	0.389	3	102.8167	0.389	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H){1|C<2>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O){2|C<3>,2|H<1>}	103.3120	0.000	1	102.8167	0.389	3	102.8167	0.389	3	102.8167	0.389	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H){1|O<1>,1|O<2>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O){1|C<2>,1|H<1>,2|C<3>}	103.0220	0.000	1	102.8167	0.389	3	102.8167	0.389	3	102.8167	0.389	3	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(H)	C[5](C[5]N[5]CC)(N[5]C[5]Co)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3){1|Co<6>,1|C<3>}	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(H){1|Co<6>,1|C<3>,1|N<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]Co)(O){1|C<3>,1|H<1>}	98.9023	0.265	2	98.9023	0.070	2	98.8184	0.169	4	98.8184	0.169	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(H)	C[5](C[5]N[5]CC)(N[5]C[5]Mn)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3){1|Mn<6>,1|C<3>}	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(H){1|Mn<6>,1|C<3>,1|N<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]Mn)(O){1|C<3>,1|H<1>}	98.7345	0.639	2	98.7345	0.408	2	98.8184	0.169	4	98.8184	0.169	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:1:	4:3:4:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)2	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	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[5]N[5]CC)(N[5]C[5]O)(CH3){1|C<3>,1|O<1>}	105.2210	0.000	1	105.2210	0.000	1	105.2210	0.000	1	105.2210	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:2:	4:4:3:	N[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C[5]-4:N-3:	C[5](N[5]C[6a]O[5])(C[5]C[5]N)(CH3)2	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]C[5])	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CC)(NC[6a]O)	C[5](N[5]C[6a]O[5])(C[5]C[5]N)(CH3)2{1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(O[5]C[5]){1|N<3>,3|C<3>,3|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]N[5]CC)(NC[6a]O){3|C<3>}	98.4319	0.000	1	98.4319	0.000	1	98.4319	0.000	1	98.4319	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	3:4:3:	4:3:4:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C[5]-4:O-3:	C[5]-4:N[5]-3:C-4:	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)2	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(OCo2)	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3)	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>}	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(OCo2){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(CH3){1|C<3>,1|O<3>}	100.7950	0.000	1	100.7950	0.000	1	100.7950	0.000	1	100.7950	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|H<1>,1|O<1>,2|C<3>}	100.7730	0.000	1	100.7730	0.000	1	101.0665	0.123	4	101.0665	0.123	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|H<1>,1|O<1>,2|C<3>}	101.1643	0.356	3	101.1643	0.127	3	101.0665	0.123	4	101.0665	0.123	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2	N[5](C[5]C[5]CC)(C[5]N[5]N)(H)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2{1|C<4>,1|N<2>}	N[5](C[5]C[5]CC)(C[5]N[5]N)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|N<2>}	100.2790	0.000	1	100.2790	0.000	1	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	100.4275	0.058	4	100.4275	0.003	4	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	100.5910	0.000	1	100.5910	0.000	1	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHN)(CH3)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHN)(CH3){1|H<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	100.6870	0.000	1	100.6870	0.000	1	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HN)(CH3)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HN)(CH3){1|H<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	100.8530	0.000	1	100.8530	0.000	1	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]N)(H)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2{1|C<4>,1|N<2>}	N[5](C[5]C[5]CC)(C[5]N[5]N)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|N<2>}	100.8190	0.000	1	100.8190	0.000	1	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	101.1420	0.000	1	101.1420	0.000	1	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]N)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2{1|N<2>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|N<2>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]N)(O){1|H<1>,1|O<1>}	101.0245	0.154	4	101.0245	0.024	4	100.7271	0.093	14	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:S-1:	C[5](C[5]N[5]S)(N[5]C[5]H)(CCHH)2	N[5](C[5]C[5]CC)(C[5]N[5]S)(H)	C[5](C[5]N[5]CC)(N[5]C[5]H)(S)	C[5](C[5]N[5]S)(N[5]C[5]H)(CCHH)2{1|H<1>,1|S<1>}	N[5](C[5]C[5]CC)(C[5]N[5]S)(H){1|H<1>,1|S<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(S){1|H<1>,1|S<1>}	99.7082	0.000	1	99.7082	0.000	1	99.7082	0.000	1	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	N[5]-3:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:Br-1:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[5]Br)(C[5]N[5]O)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br)	C[5](C[5]N[5]CC)(N[5]C[5]Br)(O)	C[5](N[5]C[5]Br)(C[5]N[5]O)(CH3)2{1|Br<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]Br)(O){1|Br<1>,1|O<1>}	99.6046	0.826	3	99.6046	0.682	3	99.6046	0.682	3	100.4834	0.372	18	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:3:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	C[5](C[5]N[5]CC)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CH3)2{1|H<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){2|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]H)(H){1|C<3>,1|O<1>}	100.4965	0.342	2	100.4965	0.117	2	100.4965	0.117	2	100.4965	0.117	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:4:	3:4:4:	N[5]-3:C[5]-3:C-4:C-4:	Ga[5]-4:C[6a]-3:C[5]-4:	N[5]-3:C[5]-4:C-4:	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)2	N[5](Ga[5]N[5]CC)(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]CC)(CH3)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)2{2|C<4>,3|C<3>}	N[5](Ga[5]N[5]CC)(C[6a]C[6a]2)(C[5]C[5]CC){3|C<3>,3|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]CC)(CH3){2|C<4>,3|C<3>}	108.7570	0.000	1	108.7570	0.000	1	108.7570	0.000	1	108.7570	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:4:	4:2:3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCHH)	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N)	C[5](C[5]O[5]C)(N[5]C[5]C)(CH3)2{1|O<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCHH){1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N){1|C<4>,1|O<1>}	99.1937	0.000	1	99.1937	0.000	1	99.0865	0.023	2	99.0865	0.023	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:4:	4:2:3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N)	C[5](C[5]O[5]C)(N[5]C[5]C)(CH3)2{1|O<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	C[5](C[5]N[5]CC)(O[5]C[5])(CC[6a]N){1|C<4>,1|O<1>}	98.9793	0.000	1	98.9793	0.000	1	99.0865	0.023	2	99.0865	0.023	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]S)(CH3)	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2{1|H<1>,1|S<1>}	N[5](C[5]C[5]CC)(C[5]N[5]S)(CH3){1|H<1>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|C<4>,1|S<1>}	100.6515	0.404	2	100.6515	0.163	2	100.6515	0.163	2	100.6515	0.163	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-3:C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]C[6])(C[5]N[5]CC)(H)	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2{3|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<4>,1|H<1>}	C[5](C[5]C[5]C[6])(C[5]N[5]CC)(H){1|H<1>,1|O<1>,1|S<2>,3|C<4>}	98.0373	0.000	1	98.0373	0.000	1	98.0373	0.000	1	98.0373	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2{1|C<2>,2|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<2>,1|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(H){1|O<1>,2|C<4>}	99.7425	0.198	2	99.5642	0.143	13	99.5642	0.143	13	99.5642	0.143	13	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2{1|C<3>,2|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(H){1|O<1>,2|C<4>}	99.5317	0.400	11	99.5642	0.143	13	99.5642	0.143	13	99.5642	0.143	13	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:C-2:	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<2>,1|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC){1|O<1>,2|C<4>}	99.2595	0.113	2	99.2595	0.013	2	99.2595	0.013	2	98.6373	2.143	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:S-2:	C[5](C[5]C[5]S)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]C)(SC)	C[5](C[5]C[5]S)(N[5]C[5]O)(CH3)2{3|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<4>,1|S<2>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(SC){1|O<1>,2|C<4>}	99.5752	0.000	1	99.5752	0.000	1	99.5752	0.000	1	98.6373	2.143	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:N[5]-2:	C[5](C[5]N[5]2)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]2)(N[5]C[5])	C[5](C[5]N[5]2)(N[5]C[5]O)(CH3)2{1|C<3>,3|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|N<3>}	C[5](C[5]N[5]CC)(N[5]C[5]2)(N[5]C[5]){1|N<3>,1|O<1>,1|S<1>,2|H<1>,3|C<4>}	96.4552	0.000	1	96.4552	0.000	1	96.4552	0.000	1	98.6373	2.143	4	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]H)(CNO){1|O<1>,2|C<4>}	99.1982	0.258	5	99.1982	0.067	5	99.1466	0.052	11	99.1466	0.052	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<3>,1|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO){1|O<1>,2|C<4>}	99.1036	0.215	6	99.1036	0.046	6	99.1466	0.052	11	99.1466	0.052	11	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:4:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[5]N[5]CC)(C[5]C[5]S)(CHHO)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|S<2>,2|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<4>,1|S<2>}	C[5](C[5]N[5]CC)(C[5]C[5]S)(CHHO){1|O<1>,2|C<4>}	100.0290	0.000	1	100.0290	0.000	1	100.0290	0.000	1	100.0290	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:4:3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5](C[5]C[5]C[6])(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)2(O)	C[5](C[6]C[6]S[6]H)(C[5]N[5]CC)(C[5]C[5]H)	C[5](C[5]C[5]C[6])(N[5]C[5]O)(CH3)2{1|S<2>,2|H<1>,3|C<4>}	N[5](C[5]C[5]CC)2(O){1|C<4>,1|H<1>}	C[5](C[6]C[6]S[6]H)(C[5]N[5]CC)(C[5]C[5]H){1|C<3>,1|O<1>,1|S<2>,2|C<4>,2|H<1>}	99.3920	0.000	1	99.3920	0.000	1	99.3920	0.000	1	99.3920	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:2:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:S-4:N[5]-2:	C[5]-3:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]N[5]S)(CH3)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(O)	C[5](C[5]C[5]O)(N[5]N[5]S)(CH3)2{1|C<3>}	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,1|O<1>}	C[5](C[5]C[6a]N[5])(C[5]N[5]CC)(O){1|S<4>,2|C<3>}	99.7909	0.000	1	99.7909	0.000	1	99.7909	0.000	1	99.7909	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(CH3)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]N[5]CC)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(CH3){2|C<4>}	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(O){1|C<3>,2|C<4>}	101.0260	0.000	1	101.0260	0.000	1	100.7810	0.339	10	100.7810	0.339	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO)	C[5](C[5]N[5]CC)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2{1|C<4>,1|H<1>}	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO){1|Fe<10>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(O){1|C<3>,1|C<4>,1|H<1>}	99.9451	0.000	1	99.9451	0.000	1	100.7810	0.339	10	100.7810	0.339	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[5a]HO)(CH3)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]N[5]CC)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[5a]HO)(CH3){2|C<4>}	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(O){1|C<3>,2|C<4>}	101.2530	0.000	1	101.2530	0.000	1	100.7810	0.339	10	100.7810	0.339	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]N[5]CC)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){2|C<4>}	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(O){1|C<3>,2|C<4>}	101.0182	0.464	5	101.0182	0.215	5	100.7810	0.339	10	100.7810	0.339	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO)	C[5](C[5]N[5]CC)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){1|C<4>,1|H<1>}	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO){1|Fe<10>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(O[5]C[5])(O){1|C<3>,1|C<4>,1|H<1>}	100.6730	0.000	1	100.6730	0.000	1	100.7810	0.339	10	100.7810	0.339	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO)	C[5](C[5]N[5]CC)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)2{2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]N[5]CC)(O[5]C[5])(O){1|C<3>,2|H<1>}	99.8223	0.000	1	99.8223	0.000	1	100.7810	0.339	10	100.7810	0.339	10	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	3:3:4:4:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CHHO)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]N[5]CC)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CHHO)2{3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){2|H<1>}	C[5](C[5]N[5]CC)(C[5]C[5]H)(H){1|C<3>,2|H<1>}	100.6090	0.000	1	100.6090	0.000	1	100.6090	0.000	1	100.6090	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5,5]C[5]H)(C[5]N[5]O)(N[5]C[5]H)(H)	N[5](C[5]C[5]2H)(C[5]N[5]N)(H)	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(O)	C[5](C[5]C[5,5]C[5]H)(C[5]N[5]O)(N[5]C[5]H)(H){2|H<1>,2|N<3>,4|C<4>}	N[5](C[5]C[5]2H)(C[5]N[5]N)(H){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(O){1|N<3>,2|C<4>,2|H<1>}	100.9430	0.000	1	100.9430	0.000	1	100.9430	0.000	1	100.9430	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:3:3:	4:3:1:	C[6]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO)	C[5](C[5]C[6]N[5]H)(C[5]C[5]H)(H)	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(N[5]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	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[6]N[5]H)(C[5]C[5]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	101.6130	0.337	2	101.6130	0.113	2	101.6130	0.113	2	101.6130	0.113	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-2:O-1:	C[5](C[5]C[5,6a]C[5]O)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]N[5]N)(CH3)	C[5](C[5]C[5]N[5]H)(N[5]C[5])(O)	C[5](C[5]C[5,6a]C[5]O)(C[5]N[5]O)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|N<3>}	N[5](C[5]C[5]2H)(C[5]N[5]N)(CH3){1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]N[5]H)(N[5]C[5])(O){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	100.3860	0.489	2	100.3860	0.239	2	100.3860	0.239	2	100.3860	0.239	2	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5]N[5]H)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]N[5]O)(CH3)	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(O)	C[5](C[5]C[5]N[5]H)(C[5]N[5]O)(N[5]C[5]C)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5]2H)(C[5]N[5]O)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	101.6180	0.000	1	101.6180	0.000	1	101.6180	0.000	1	101.6180	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	4:3:3:4:	3:4:1:	3:4:1:	C[5]-4:C[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5]N[5]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(O)	C[5](C[5]C[5]N[5]C)(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CH3){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	103.0670	0.000	1	103.0670	0.000	1	103.0670	0.000	1	103.0670	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP2	C[5]	N[5]	C[5]	6:3:3:1:	4:3:4:	4:3:4:	C[5x3,5x5,20x6]-6:N[5]-3:C[5]-3:H-1:	C[5]-4:C[5,6a]-3:Si-4:	C[5]-4:C[5,6a]-3:C-4:	C[5](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5,6a]Si)(C[5]C[5,6a]C)(H)	N[5](C[5]C[5x3,5x5,20x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(SiC3)	C[5](C[5]C[5x3,5x5,20x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(CH3)	C[5](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5,6a]Si)(C[5]C[5,6a]C)(H){2|C<3>,4|H<1>,5|B<6>}	N[5](C[5]C[5x3,5x5,20x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(SiC3){1|C<4>,1|C<5>,1|H<1>,2|C<3>,4|B<6>}	C[5](C[5]C[5x3,5x5,20x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(CH3){1|Si<4>,1|C<5>,1|H<1>,2|C<3>,4|B<6>}	107.0470	0.000	1	107.0470	0.000	1	107.0470	0.000	1	107.0470	0.000	1	101.6224	2.325	617	101.8352	2.907	927
474	542	818	5:SP3_SP2_SP3	C[5,5,6,6]	N[3x5,6]	C[5,6]	3:4:3:4:	4:4:4:	4:2:1:	N[3x5,6]-3:C[5,6,6]-4:C[5,6]-3:C-4:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,6]-4:	C[5,5,6,6]-4:O[5,6]-2:O-1:	C[5,5,6,6](N[3x5,6]C[3x5,6]C[5,6])(C[5,6,6]C[5,5,6,6]HH)(C[5,6]O[5,6]O)(CH3)	N[3x5,6](C[3x5,6]C[5,5,6,6]O[5,6]C[6a])(C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[5,6]HH)	C[5,6](C[5,5,6,6]C[5,6,6]N[3x5,6]C)(O[5,6]C[3x5,6])(O)	C[5,5,6,6](N[3x5,6]C[3x5,6]C[5,6])(C[5,6,6]C[5,5,6,6]HH)(C[5,6]O[5,6]O)(CH3){1|C<3>,1|C<4>,3|H<1>}	N[3x5,6](C[3x5,6]C[5,5,6,6]O[5,6]C[6a])(C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[5,6]HH){1|O<1>,2|C<3>,5|H<1>}	C[5,6](C[5,5,6,6]C[5,6,6]N[3x5,6]C)(O[5,6]C[3x5,6])(O){1|C<3>,2|C<4>,2|H<1>}	98.5908	0.000	1	98.5908	0.000	1	98.5908	0.000	1	98.5908	0.000	1	98.5908	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6,6]	N[5,5,6]	C[5,6]	3:3:3:4:	4:4:4:	4:3:1:	N[5,5,6]-3:C[5a,6]-3:C[5,6]-3:C[5,6]-4:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[6]-4:	C[5,5,6,6]-4:N[5,6,6]-3:O-1:	C[5,5,6,6](N[5,5,6]C[5,5,6,6]C[6])(C[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6,6]O)(C[5,6]C[5,6]CC)	N[5,5,6](C[5,5,6,6]N[5,6,6]C[5a,6]C[5,6])(C[5,5,6,6]C[5a,6]C[5,6]2)(C[6]C[6]HH)	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(N[5,6,6]C[5,5,6,6]C[6])(O)	C[5,5,6,6](N[5,5,6]C[5,5,6,6]C[6])(C[5a,6]C[5a,6]N[5a])(C[5,6]N[5,6,6]O)(C[5,6]C[5,6]CC){2|C<4>,3|C<3>,5|H<1>}	N[5,5,6](C[5,5,6,6]N[5,6,6]C[5a,6]C[5,6])(C[5,5,6,6]C[5a,6]C[5,6]2)(C[6]C[6]HH){1|O<1>,2|C<3>,2|N<3>,3|C<4>,4|H<1>}	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(N[5,6,6]C[5,5,6,6]C[6])(O){1|N<3>,2|C<3>,2|H<1>,5|C<4>}	102.9300	0.000	1	102.9300	0.000	1	102.9300	0.000	1	102.9300	0.000	1	102.9300	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6,6]	N[5,5]	C[5]	4:3:3:3:	4:4:3:	4:3:4:	C[5,3x6]-4:C[6,6]-3:N[5,5]-3:C[5]-3:	C[5,5,6,6]-4:C[5]-4:C[5]-3:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(N[5,5]C[5]2)(C[5]C[5]C)	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O)	C[5](C[5,5,6,6]C[5,3x6]C[6,6]N[5,5])(C[5]C[5]H)(CH3)	C[5,5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]O)(N[5,5]C[5]2)(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C[5](C[5,5,6,6]C[5,3x6]C[6,6]N[5,5])(C[5]C[5]H)(CH3){1|C<3>,1|H<1>,2|O<1>,3|C<4>}	103.3400	0.000	1	103.3400	0.000	1	103.3400	0.000	1	103.3400	0.000	1	103.3400	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	C[5,5]	3:3:3:4:	4:3:4:	4:3:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<1>,1|O<2>,2|C<3>,2|C<4>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO){3|H<1>,4|C<3>,4|C<4>}	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|H<1>,1|O<1>,2|C<3>,5|C<4>}	98.9304	0.000	1	98.9304	0.000	1	98.9304	0.000	1	98.9304	0.000	1	100.5879	1.245	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	C[5,5]	3:3:3:4:	4:4:3:	4:3:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<1>,1|O<2>,2|C<3>,2|C<4>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|H<1>,1|O<1>,2|C<3>,5|C<4>}	101.3250	0.000	1	101.1403	0.036	3	101.1403	0.036	3	101.1403	0.036	3	100.5879	1.245	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	C[5,5]	3:3:3:4:	4:4:3:	4:3:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<1>,2|C<3>,2|C<4>,9|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|H<1>,1|O<1>,2|C<3>,5|C<4>}	100.9440	0.000	1	101.1403	0.036	3	101.1403	0.036	3	101.1403	0.036	3	100.5879	1.245	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	C[5,5]	3:3:3:4:	4:4:3:	4:3:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	C[5,5](C[5,5,6,6]C[6,6]N[5,6]2)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|H<1>,1|O<1>,3|C<3>,4|C<4>}	101.1520	0.000	1	101.1403	0.036	3	101.1403	0.036	3	101.1403	0.036	3	100.5879	1.245	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5,6]	C[5,5]	3:3:4:1:	4:4:4:	4:4:1:	N[5,5,6]-3:C[5,5]-3:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:	C[5,5,6]-4:C[5,5,6]-4:O-1:	C[5,5,6](N[5,5,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]O)(C[5,6]S[5,6]CC)(H)	N[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]CC)	C[5,5](C[5,5,6]C[5,5,6]S[5,6]H)(C[5,5,6]N[5,5,6]C[5,6]H)(O)	C[5,5,6](N[5,5,6]C[5,5,6]C[5])(C[5,5]C[5,5,6]O)(C[5,6]S[5,6]CC)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]CC){1|H<1>,1|S<2>,2|O<1>,3|C<4>}	C[5,5](C[5,5,6]C[5,5,6]S[5,6]H)(C[5,5,6]N[5,5,6]C[5,6]H)(O){1|C<3>,1|H<1>,3|C<4>}	102.7800	0.000	1	102.7800	0.000	1	102.7800	0.000	1	102.7800	0.000	1	102.7800	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5,6]	C[5]	4:3:3:1:	4:4:4:	4:3:1:	C[5,5,6]-4:N[5,5,6]-3:C[5]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6](C[5,5,6]C[5,5]S[5,6]H)(N[5,5,6]C[5,5,6]C[5])(C[5]N[5]O)(H)	N[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]CC)	C[5](C[5,5,6]C[5,5,6]N[5,5,6]H)(N[5]C[5]C)(O)	C[5,5,6](C[5,5,6]C[5,5]S[5,6]H)(N[5,5,6]C[5,5,6]C[5])(C[5]N[5]O)(H){1|H<1>,1|O<1>,4|C<4>}	N[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]CC){1|H<1>,1|S<2>,2|O<1>,3|C<4>}	C[5](C[5,5,6]C[5,5,6]N[5,5,6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|S<2>,3|C<4>}	105.3730	0.000	1	105.3730	0.000	1	105.3730	0.000	1	105.3730	0.000	1	105.3730	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[5,6]	3:4:3:1:	4:4:3:	4:3:1:	N[5,5]-3:C[5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]H)(H)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){6|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	99.8932	0.000	1	99.8932	0.000	1	99.8932	0.000	1	99.8932	0.000	1	101.2643	1.951	8	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[5,6]	3:4:3:3:	4:4:3:	4:3:1:	N[5,5]-3:C[5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]H)(H)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO){4|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){6|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	98.7970	0.000	1	98.7970	0.000	1	98.7970	0.000	1	98.7970	0.000	1	101.2643	1.951	8	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[5,6]	3:4:3:3:	4:4:4:	4:3:1:	N[5,5]-3:C[5,6]-4:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:C-4:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]N[5,6]O)(C[6a]C[6a]2)	N[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])(CC[6a]HH)	C[5,6](C[5,5,6]C[5,6]N[5,5]C[6a])(N[5,6]C[5,5,6]C)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]N[5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C[6a])(N[5,6]C[5,5,6]C)(O){2|C<3>,2|H<1>,3|C<4>}	103.5460	0.000	1	103.5460	0.000	1	103.5460	0.000	1	103.5460	0.000	1	101.2643	1.951	8	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[5,6]	3:4:3:4:	4:4:3:	4:4:3:	N[5,5]-3:C[5,6]-4:C[5,6]-3:Si-4:	C[5,5,6]-4:C[5,5,6]-4:N-3:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3)	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2C)(NHS)	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH)	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3){1|C<4>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2C)(NHS){1|C<3>,6|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH){1|N<3>,2|C<4>,2|H<1>}	101.5600	0.000	3	101.5600	0.000	3	101.5756	0.000	5	101.5756	0.000	5	101.2643	1.951	8	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[5,6]	3:4:3:4:	4:4:3:	4:4:3:	N[5,5]-3:C[5,6]-4:C[5,6]-3:Si-4:	C[5,5,6]-4:C[5,5,6]-4:N-3:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3)	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2H)(NHS)	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH)	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3){5|H<1>}	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2H)(NHS){1|C<3>,6|H<1>}	C[5,6](C[5,5,6]C[5,6]N[5,5]Si)(C[5,6]C[5,5,6]HH)(CHH){1|C<4>,1|N<3>,3|H<1>}	101.5990	0.000	2	101.5990	0.000	2	101.5756	0.000	5	101.5756	0.000	5	101.2643	1.951	8	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[5]	4:3:3:3:	4:4:3:	4:3:3:	C[5,6]-4:C[5]-3:N[5,5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6a]-3:C[5]-3:	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[6a]C[6a]2)(C[5]C[5]I)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(N[5,5]C[5]2)(C[6]C[6]H){1|I<1>,2|O<1>,3|C<3>,5|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[6a]C[6a]2)(C[5]C[5]I){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	102.7960	0.132	2	102.7960	0.017	2	102.7960	0.017	2	102.7960	0.017	2	102.5390	0.207	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:3:	C[5,6]-4:N[5,5]-3:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:S[5]-4:	C[5,5,6]-4:C[6a]-3:C[5]-3:	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]S[5])(C[5]C[6a]C[5])(C[6]C[6]H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO)	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[6a]C[6a]2)(C[5]C[5]I)	C[5,5,6](C[5,6]C[5]C[6]H)(N[5,5]C[5]S[5])(C[5]C[6a]C[5])(C[6]C[6]H){1|I<1>,2|O<1>,4|C<3>,6|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO){1|C<4>,1|I<1>,2|C<3>,4|H<1>}	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[6a]C[6a]2)(C[5]C[5]I){1|S<4>,2|C<4>,4|C<3>,5|H<1>}	102.0250	0.000	1	102.0250	0.000	1	102.0250	0.000	1	102.0250	0.000	1	102.5390	0.207	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5]	4:3:3:4:	4:3:4:	4:3:1:	C[5,6,6]-4:N[5,6]-3:C[5]-3:C[5]-4:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:	C[5,5,6]-4:C[5,6a]-3:O-1:	C[5,5,6](C[5,6,6]C[5,6,6]N[5,6]H)(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(C[5]C[5]HH)	N[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[5]H)	C[5](C[5,5,6]C[5,6,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5,6](C[5,6,6]C[5,6,6]N[5,6]H)(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(C[5]C[5]HH){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	N[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[5]H){1|N<3>,1|O<1>,2|C<3>,3|C<4>,6|H<1>}	C[5](C[5,5,6]C[5,6,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	105.3070	0.106	2	105.3070	0.011	2	105.3070	0.011	2	104.8053	0.761	3	104.8053	0.761	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5]	4:3:3:4:	4:3:4:	4:3:1:	C[5,6,6]-4:N[5,6]-3:C[5]-3:C[5]-4:	C[5,5,6]-4:C[5,6a]-3:C[6]-4:	C[5,5,6]-4:C[5,6a]-3:O-1:	C[5,5,6](C[5,6,6]C[6,6]N[5,6]H)(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[5]C[5]HH)	N[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO)	C[5](C[5,5,6]C[5,6,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5,6](C[5,6,6]C[6,6]N[5,6]H)(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[5]C[5]HH){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	N[5,6](C[5,5,6]C[5,6,6]C[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO){1|N<3>,1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C[5](C[5,5,6]C[5,6,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	103.8020	0.000	1	103.8020	0.000	1	103.8020	0.000	1	104.8053	0.761	3	104.8053	0.761	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:3:3:1:	4:4:3:	4:3:1:	N[3x5]-3:C[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-3:	C[5,5]-4:C[5]-3:Br-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)(C[5]C[5]O)(H)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2)	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]H)(Br)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2){1|Br<1>,1|O<1>,6|H<1>}	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]H)(Br){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	100.4880	0.000	1	100.4880	0.000	1	100.4880	0.000	1	102.0860	5.107	2	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:3:3:1:	4:4:3:	4:3:1:	N[3x5]-3:C[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-3:	C[5,5]-4:C[5]-3:O-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)(C[5]C[5]O)(H)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2)	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]H)(O)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2){1|Br<1>,1|O<1>,6|H<1>}	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]H)(O){1|Br<1>,1|C<3>,2|C<4>}	103.6840	0.000	1	103.6840	0.000	1	103.6840	0.000	1	102.0860	5.107	2	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	N[3x5]-3:C[5]-3:C[5]-3:Br-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-3:Cl-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Br)	N[3x5](C[5,5]C[5]2Br)3	C[5](C[5,5]N[3x5]C[5]Br)(C[5]C[5,5]Cl)(Cl)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Br){2|Br<1>,2|Cl<1>,2|C<3>}	N[3x5](C[5,5]C[5]2Br)3{6|Cl<1>}	C[5](C[5,5]N[3x5]C[5]Br)(C[5]C[5,5]Cl)(Cl){1|Br<1>,1|Cl<1>,1|C<4>,2|C<3>}	103.9229	0.370	12	103.9229	0.137	12	103.9229	0.137	12	103.9300	0.124	30	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	N[3x5]-3:C[5]-3:C[5]-3:Cl-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-3:Cl-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Cl)	N[3x5](C[5,5]C[5]2Cl)3	C[5](C[5,5]N[3x5]C[5]Cl)(C[5]C[5,5]Cl)(Cl)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Cl){4|Cl<1>,2|C<3>}	N[3x5](C[5,5]C[5]2Cl)3{6|Cl<1>}	C[5](C[5,5]N[3x5]C[5]Cl)(C[5]C[5,5]Cl)(Cl){2|Cl<1>,1|C<4>,2|C<3>}	103.8464	0.372	12	103.8464	0.139	12	103.8464	0.139	12	103.9300	0.124	30	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	N[3x5]-3:C[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-3:Cl-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(H)	N[3x5](C[5,5]C[5]2H)3	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Cl)(Cl)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(H){2|Cl<1>,2|C<3>,2|H<1>}	N[3x5](C[5,5]C[5]2H)3{6|Cl<1>}	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Cl)(Cl){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	104.1112	0.232	6	104.1112	0.054	6	104.1112	0.054	6	103.9300	0.124	30	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:3:3:2:	4:4:4:	4:3:1:	N[3x5]-3:C[5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-3:Br-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)2(OH)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)2(OH){2|C<4>,4|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){2|Br<1>,6|H<1>}	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	101.8465	0.650	4	101.8465	0.423	4	101.8465	0.423	4	101.8465	0.423	4	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:4:3:1:	4:4:3:	4:3:1:	N[3x5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]HH)(C[5]C[5]H)(H)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2)	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Br)(H)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]HH)(C[5]C[5]H)(H){1|Br<1>,2|C<3>,3|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2){1|Br<1>,1|O<1>,6|H<1>}	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Br)(H){1|C<4>,2|C<3>,3|H<1>}	101.3500	0.000	1	101.3500	0.000	1	101.3500	0.000	1	101.3500	0.000	1	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:4:3:1:	4:4:4:	4:3:1:	N[3x5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]HH)(C[5]C[5]H)(H)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Br)(H)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]HH)(C[5]C[5]H)(H){1|Br<1>,1|O<2>,2|C<3>,3|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){2|Br<1>,6|H<1>}	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Br)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	103.8752	0.216	4	103.9486	0.062	5	103.9486	0.062	5	103.9486	0.062	5	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:4:3:1:	4:4:4:	4:3:1:	N[3x5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]HH)(C[5]C[5]H)(H)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Br)(H)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]HH)(C[5]C[5]H)(H){1|Br<1>,1|O<2>,2|C<4>,3|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){3|Br<1>,7|H<1>}	C[5](C[5,5]N[3x5]C[5]H)(C[5]C[5,5]Br)(H){1|O<2>,2|H<1>,3|C<4>}	104.2420	0.000	1	103.9486	0.062	5	103.9486	0.062	5	103.9486	0.062	5	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:4:3:2:	4:4:4:	4:3:1:	N[3x5]-3:C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-3:Br-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]Br)(OH)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]Br)(OH){2|C<4>,5|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){3|Br<1>,7|H<1>}	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]H)(Br){2|Br<1>,1|H<1>,3|C<4>}	103.2060	0.000	1	103.2060	0.000	1	103.2060	0.000	1	103.2060	0.000	1	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[3x5]	C[5]	3:4:3:2:	4:4:4:	4:4:1:	N[3x5]-3:C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:C[5]-4:O-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]O)(OH)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]HH)(O)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]O)(OH){2|C<4>,6|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){2|Br<1>,1|O<1>,8|H<1>}	C[5](C[5,5]N[3x5]C[5]O)(C[5]C[5,5]HH)(O){2|Br<1>,1|H<1>,3|C<4>}	103.9390	0.000	1	103.9390	0.000	1	103.9390	0.000	1	103.9390	0.000	1	103.5840	0.844	44	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5,6]	C[5]	3:4:3:3:	4:4:3:	4:2:1:	N[5,5,6]-3:C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5,6]-4:N[5,6]-3:	C[5,5]-4:O[5]-2:O-1:	C[5,5](N[5,5,6]C[5,6]N[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6])	C[5](C[5,5]N[5,5,6]C[5,5]C[6a])(O[5]C[5,6])(O)	C[5,5](N[5,5,6]C[5,6]N[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6]){1|C<4>,1|O<1>,4|H<1>,7|C<3>}	C[5](C[5,5]N[5,5,6]C[5,5]C[6a])(O[5]C[5,6])(O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	100.8850	0.000	1	100.8850	0.000	1	100.8850	0.000	1	100.8850	0.000	1	101.8555	1.884	2	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5,6]	C[5]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:N[5,5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5,5]-4:	C[5,5]-4:N[5]-3:C[5]-3:	C[5,5](C[5]C[5,5]C[6a]H)(N[5,5,6]C[5,6]2)(C[5]C[5]N[5])(H)	N[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]C[5,5]C[6]H)(C[5,5]C[5]2H)	C[5](C[5,5]N[5,5,6]C[5]H)(N[5]C[5,6]H)(C[5]C[5]2)	C[5,5](C[5]C[5,5]C[6a]H)(N[5,5,6]C[5,6]2)(C[5]C[5]N[5])(H){1|C<4>,3|H<1>,7|C<3>}	N[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]C[5,5]C[6]H)(C[5,5]C[5]2H){4|H<1>,6|C<3>}	C[5](C[5,5]N[5,5,6]C[5]H)(N[5]C[5,6]H)(C[5]C[5]2){2|C<4>,2|H<1>,2|O<1>,4|C<3>}	102.8260	0.000	1	102.8260	0.000	1	102.8260	0.000	1	102.8260	0.000	1	101.8555	1.884	2	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5,5]	3:3:3:3:	4:3:4:	4:4:2:	N[5,5]-3:C[5,5]-3:C[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[3x5]-4:C[5,5]-4:N[5]-2:	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[6a]C[5])(N[5]C[5])	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,6|C<3>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]){1|N<3>,1|O<1>,5|H<1>,6|C<3>}	99.4239	0.372	2	99.4239	0.138	2	99.4239	0.138	2	99.4239	0.138	2	99.0363	0.977	5	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5,5]	3:3:4:3:	4:3:3:	4:4:2:	N[5,5]-3:C[5,5]-3:C[5]-4:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:N[5]-2:	C[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)	C[5,5](C[5,5]N[5,5]C[6a]C[5])(C[5,5]C[6a]C[5]2)(N[5]C[5])	C[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2){1|O<1>,2|C<4>,2|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O){1|C<4>,1|H<1>,1|N<2>,2|F<1>,5|C<3>}	C[5,5](C[5,5]N[5,5]C[6a]C[5])(C[5,5]C[6a]C[5]2)(N[5]C[5]){1|O<1>,2|F<1>,4|H<1>,6|C<3>}	98.0728	0.535	2	98.0728	0.286	2	98.0728	0.286	2	98.0728	0.286	2	99.0363	0.977	5	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5,5]	3:3:4:3:	4:3:4:	4:4:2:	N[5,5]-3:C[5,5]-3:C[5]-4:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[3x5]-4:C[5,5]-4:N[5]-2:	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[6a]C[5])(N[5]C[5])	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,2|F<1>,2|H<1>,6|C<3>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]){1|N<3>,2|F<1>,5|H<1>,6|C<3>}	100.1880	0.000	1	100.1880	0.000	1	100.1880	0.000	1	100.1880	0.000	1	99.0363	0.977	5	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:2:4:	4:3:3:	4:3:1:	N[5,5]-3:C[5]-3:N[5]-2:C-4:	C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5]N[5])(C[5]N[5]O)(N[5]C[5])(CCCH)	N[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]O)(N[5]C[5]C)	C[5](C[5,5]N[5,5]N[5]C)(N[5]C[5]C)(O)	C[5,5](N[5,5]C[5]N[5])(C[5]N[5]O)(N[5]C[5])(CCCH){1|C<4>,1|O<1>,2|C<3>}	N[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,5]N[5,5]N[5]C)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	102.2930	0.000	1	102.2930	0.000	1	102.2930	0.000	1	102.2930	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:2:	3:4:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH){1|H<1>,1|O<1>,4|C<3>}	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O){1|O<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,5|C<3>}	103.1340	0.000	1	103.1340	0.000	1	103.1340	0.000	1	103.1340	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:2:	4:3:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]O)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5])(C[5]C[5,6a]O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]O)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5])(C[5]C[5,6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(O){4|C<3>}	102.9260	0.000	1	102.9260	0.000	1	102.9260	0.000	1	102.9260	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH){1|O<1>,2|H<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC){1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO){5|C<3>}	101.2680	0.000	1	101.2680	0.000	1	101.2680	0.000	1	101.2680	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	N[5,5]-3:C[5,5]-3:C[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	C[5](C[5,5]C[5,5]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,5]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|N<2>,2|C<4>,4|C<3>}	104.1430	0.228	2	104.1430	0.052	2	104.1430	0.052	2	104.1430	0.052	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){2|C<4>,3|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	103.3160	0.000	1	103.5365	0.097	2	102.6586	0.710	5	102.3572	1.113	6	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){3|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	103.7570	0.000	1	103.5365	0.097	2	102.6586	0.710	5	102.3572	1.113	6	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){2|C<3>,2|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	102.1120	0.406	2	102.1120	0.165	2	102.6586	0.710	5	102.3572	1.113	6	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]C)(C[5]N[5]O){1|S<2>,2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	101.9960	0.000	1	101.9960	0.000	1	102.6586	0.710	5	102.3572	1.113	6	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[6a]-3:C[5]-3:	C[5,5]-4:S[5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C){2|O<1>,4|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO){1|S<4>,2|H<1>,4|C<3>}	100.8500	0.000	1	100.8500	0.000	1	100.8500	0.000	1	102.3572	1.113	6	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	3:4:3:	3:4:1:	N[5,5]-3:C[5]-3:C[5]-3:P-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]P)(O)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3){1|Cl<1>,1|O<1>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]P)(O){1|Cl<1>,1|H<1>,4|C<3>}	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	3:4:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:P-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(PO3)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]P)(C[5]C[5,6a]O)	C[5](C[5,5]C[5,6a]N[5,5]P)(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(PO3){1|H<1>,1|O<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]P)(C[5]C[5,6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]P)(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,5|C<3>}	104.4850	0.000	1	104.4850	0.000	1	104.4850	0.000	1	103.5735	1.662	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	3:4:3:	4:3:1:	N[5,5]-3:C[5]-3:C[5]-3:P-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-3:Cl-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]P)(C[5]C[5]Cl)(Cl)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]Cl)(PO3){1|Cl<1>,1|O<1>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,5]N[5,5]C[5]P)(C[5]C[5]Cl)(Cl){2|C<3>,2|O<1>}	102.6620	0.000	1	102.6620	0.000	1	102.6620	0.000	1	103.5735	1.662	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	3:4:3:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]C)(CH3)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]C)(CH3){1|N<3>,1|O<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CHH){1|H<1>,5|C<3>}	102.4800	0.257	2	102.4800	0.066	2	102.4800	0.066	2	102.4800	0.066	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:3:4:	4:4:4:	4:4:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:C-4:	C[5,5]-4:S[5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]C)(CCCH)	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]C)(CCCH){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC){1|S<4>,2|C<3>,2|H<1>}	103.1975	0.200	2	103.1975	0.040	2	103.1975	0.040	2	103.1975	0.040	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:1:	4:4:3:	4:4:1:	N[5,5]-3:C[5]-3:C[5]-4:H-1:	C[3,5]-4:C[5,5]-4:C[5]-3:	C[3,5]-4:C[5,5]-4:O-1:	C[5,5](N[5,5]C[3,5]C[5])(C[5]C[3,5]O)(C[5]O[5]HH)(H)	N[5,5](C[3,5]C[3,5]C[3]H)(C[5,5]C[5]2H)(C[5]O[5]O)	C[5](C[3,5]C[3,5]C[3]H)(C[5,5]N[5,5]C[5]H)(O)	C[5,5](N[5,5]C[3,5]C[5])(C[5]C[3,5]O)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,2|H<1>}	N[5,5](C[3,5]C[3,5]C[3]H)(C[5,5]C[5]2H)(C[5]O[5]O){1|C<3>,1|O<1>,4|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5,5]N[5,5]C[5]H)(O){1|O<2>,2|C<3>,4|H<1>}	105.6880	0.000	1	105.6880	0.000	1	105.6880	0.000	1	105.6880	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:1:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-3:C[5]-4:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	N[5,5]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]N[5,5]O)(C[5]C[5]HH)(H)	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]N[5,5]C[5]H)(O)	C[5,5](N[5,5]C[5,5]C[5])(C[5]N[5,5]O)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]N[5,5]C[5]H)(O){2|C<3>,3|C<4>,3|H<1>}	106.0200	0.000	1	106.0200	0.000	1	106.0200	0.000	1	106.0200	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:3:4:	4:4:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,6]-4:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	104.0950	0.000	1	104.0950	0.000	1	104.1743	0.032	3	104.1743	0.032	3	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:3:4:	4:4:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,6]-4:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	C[5](C[5,6]C[6,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,6]C[6,6]C[5]C[6])(C[5,5]N[5,5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	104.2140	0.233	2	104.2140	0.054	2	104.1743	0.032	3	104.1743	0.032	3	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[6a]C[6a,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(C[5]N[5]O)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O)	C[5,5](C[6a]C[6a,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	101.6900	0.000	1	101.6900	0.000	1	101.7405	0.005	2	101.7405	0.005	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:1:	C[6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O)	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	101.7910	0.000	1	101.7910	0.000	1	101.7405	0.005	2	101.7405	0.005	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:2:	C[6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:N[5]-3:N-2:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]N)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(NH)	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]N){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(NH){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	102.3770	0.000	1	102.3770	0.000	1	102.3770	0.000	1	102.3770	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:3:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	103.7220	0.000	1	103.7220	0.000	1	103.6665	0.006	2	103.6665	0.006	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:3:4:3:	4:4:3:	4:3:3:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|C<3>,1|O<1>,3|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[6a]C[6a]2)(C[5]C[5]H){1|C<4>,1|O<1>,1|S<3>,2|C<3>,4|H<1>}	103.6110	0.000	1	103.6110	0.000	1	103.6665	0.006	2	103.6665	0.006	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:2:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,6]-4:C[5,5]-4:O[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5,6]O[5])(C[5]C[5]HH)(C[5]N[5]O)(H)	N[5,5](C[5,6]C[6]2N[5])(C[5,5]C[5]2H)(O[5]C[5])	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5,6]C)(O)	C[5,5](N[5,5]C[5,6]O[5])(C[5]C[5]HH)(C[5]N[5]O)(H){1|H<1>,4|C<4>}	N[5,5](C[5,6]C[6]2N[5])(C[5,5]C[5]2H)(O[5]C[5]){1|O<1>,5|C<4>,6|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5,6]C)(O){1|O<2>,2|H<1>,3|C<4>}	105.9580	0.000	1	105.9580	0.000	1	105.9580	0.000	1	105.9580	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:2:3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O[5]-2:C-3:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]C)(H){1|O<1>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	100.8905	0.008	2	100.8905	0.000	2	100.8905	0.000	2	100.8905	0.000	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]H)(H)	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]H)(H)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]H)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O){4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]H)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	102.9150	0.000	1	102.9150	0.000	1	102.9150	0.000	1	102.9150	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:4:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:P[5]-4:C[5]-4:	C[5,5]-4:O[5]-2:O-1:	C[5,5](N[5,5]C[5]P[5])(C[5]C[5]HH)(C[5]O[5]O)(H)	N[5,5](C[5,5]C[5]2H)(P[5]O[5]RhN)(C[5]C[5]HH)	C[5](C[5,5]N[5,5]C[5]H)(O[5]P[5])(O)	C[5,5](N[5,5]C[5]P[5])(C[5]C[5]HH)(C[5]O[5]O)(H){1|Rh<5>,1|N<3>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(P[5]O[5]RhN)(C[5]C[5]HH){1|O<1>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(O[5]P[5])(O){1|Rh<5>,1|N<3>,2|C<4>,2|H<1>}	106.4275	2.566	2	106.4275	6.585	2	106.4275	6.585	2	106.4275	6.585	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:4:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]H)(H)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]H)(H){3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,3|C<3>,5|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(H){2|C<3>,2|C<4>,2|H<1>}	103.4020	0.962	2	103.4020	0.925	2	103.4020	0.925	2	103.9010	1.209	3	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:4:	4:3:1:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CC)	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CC){1|C<3>,1|O<1>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O){2|C<3>,2|H<1>,4|C<4>}	104.8990	0.000	1	104.8990	0.000	1	104.8990	0.000	1	103.9010	1.209	3	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]C)(H)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]C)(H){3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){2|C<3>,2|C<4>,2|H<1>}	104.3730	0.139	2	104.3730	0.019	2	103.7777	1.073	3	103.7777	1.073	3	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(C[5]C[5]C)(H)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	C[5,5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(C[5]C[5]C)(H){2|H<1>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	102.5870	0.000	1	102.5870	0.000	1	103.7777	1.073	3	103.7777	1.073	3	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:1:	4:4:4:	4:3:4:	N[5,5]-3:C[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]C[5]C)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]H)(CHHO)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]C[5]C)(H){7|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)2{1|C<4>,1|O<2>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]H)(CHHO){1|O<2>,2|C<4>,3|H<1>}	105.1635	0.596	2	105.1635	0.355	2	105.1635	0.355	2	105.1635	0.355	2	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:2:	3:4:4:	3:4:1:	N[5,5]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[5,5]-4:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,5]C[6a]H)(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5,5]C[5]2O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]O)(O)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,5]C[6a]H)(C[5]C[5,6a]O)(OH){1|H<1>,1|N<3>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5,5]C[5]2O){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]O)(O){2|C<4>,2|H<1>,3|C<3>}	103.8190	0.000	1	103.8190	0.000	1	103.8190	0.000	1	103.8190	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:3:	4:4:3:	4:3:2:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-2:	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,2|O<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]H)(OS){1|C<4>,1|O<1>,1|S<3>,2|H<1>}	100.9300	0.000	1	100.9300	0.000	1	100.9300	0.000	1	100.9300	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	3:4:3:4:	4:4:4:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:O[5]-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH)	N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]O[5]CH)	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH){1|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]O[5]CH){1|O<1>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(O[5]C[5])(O){3|C<4>,3|H<1>}	102.3010	0.000	1	102.3010	0.000	1	102.3010	0.000	1	102.3010	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:1:	4:4:2:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5]-3:H-1:	C[5,5]-4:C[5,6]-4:O[5]-2:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]O[5])(C[5]N[5]O)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]2N[5])(O[5]C[5,5])	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5,6]C)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]O[5])(C[5]N[5]O)(H){1|O<2>,3|H<1>,4|C<4>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]2N[5])(O[5]C[5,5]){1|O<1>,5|H<1>,6|C<4>}	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5,6]C)(O){1|H<1>,1|O<2>,4|C<4>}	105.4850	0.000	1	105.4850	0.000	1	105.4850	0.000	1	105.4850	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:1:	4:4:4:	4:4:3:	C[5,5]-4:N[5,5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(C[5]C[5]C)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(C[5]C[5]C)(H){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH){3|H<1>,6|C<3>}	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|C<4>,2|H<1>}	107.2415	0.128	2	107.2415	0.016	2	106.5240	0.755	4	106.5250	0.566	5	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:1:	4:4:4:	4:4:3:	C[5,5]-4:N[5,5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5]3)(N[5,5]C[5]2)(C[5]C[5]C)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H)	C[5,5](C[5,5]C[5]3)(N[5,5]C[5]2)(C[5]C[5]C)(H){2|O<1>,4|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH){3|H<1>,6|C<3>}	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|C<4>,2|H<1>}	105.8065	0.436	2	105.8065	0.190	2	106.5240	0.755	4	106.5250	0.566	5	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:1:	4:4:4:	4:4:3:	C[5]-4:N[5,5]-3:C[5]-3:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]H)	C[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]2H)(C[5]C[5]HH){3|H<1>,6|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]H){1|C<3>,2|C<4>,3|H<1>}	106.5290	0.000	1	106.5290	0.000	1	106.5290	0.000	1	106.5250	0.566	5	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:2:	3:4:4:	4:3:1:	C[3,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH)	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	103.8937	0.175	3	103.8937	0.031	3	103.8937	0.031	3	103.8937	0.031	3	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:2:	4:3:4:	4:3:3:	C[3,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,6]-3:C[5]-4:	C[5,5]-4:C[5,6]-3:C-3:	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]C)(OC)	N[5,5](C[5,5]C[3,5]C[5]O)(C[5,6]C[5,6]C[6])(C[5]C[3,5]HH)	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6]C[5,6]C[6])(CHH)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]C)(OC){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[3,5]C[5]O)(C[5,6]C[5,6]C[6])(C[5]C[3,5]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5,5]C[3,5]N[5,5]O)(C[5,6]C[5,6]C[6])(CHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	103.6610	0.000	1	103.6610	0.000	1	103.6610	0.000	1	103.6610	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:2:	4:4:3:	4:3:1:	C[5,6]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:O-1:	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC)	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H)	C[5](C[5,5]C[5,6]N[5,5]O)(C[5]C[5]H)(O)	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,6]N[5,5]O)(C[5]C[5]H)(O){1|C<3>,1|H<1>,3|C<4>}	102.3100	0.000	1	102.3100	0.000	1	102.3100	0.000	1	102.3100	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:2:	4:4:3:	4:4:1:	C[5,6]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:O-1:	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OH)	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]O)	C[5](C[5,5]C[5,6]N[5,5]O)(C[5]C[5]HH)(O)	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OH){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]O){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5,6]N[5,5]O)(C[5]C[5]HH)(O){1|C<3>,1|O<1>,3|C<4>}	103.1500	0.000	1	103.1500	0.000	1	103.1500	0.000	1	103.1500	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:3:	4:3:1:	C[5]-4:N[5,5]-3:C[6a]-3:C[5]-3:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[6a]N[5]C)(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]N[5]O)	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H)	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]S[5]C)(O)	C[5,5](C[5]C[6a]N[5]C)(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]S[5]C)(O){1|N<2>,2|O<1>,5|C<3>}	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1	104.9520	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,5]	C[5]	4:3:3:3:	4:4:4:	4:3:1:	C[5,5]-4:N[5,5]-3:C[5]-3:C-3:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6]-3:H-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C[5](C[5,5]C[5,5]N[5,5]C)(C[5,6]C[5,6]C[6])(H)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,3|H<1>,6|C<3>}	C[5](C[5,5]C[5,5]N[5,5]C)(C[5,6]C[5,6]C[6])(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	103.8800	0.000	1	103.8800	0.000	1	103.8800	0.000	1	103.8800	0.000	1	103.7432	2.766	60	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5,6]	C[5]	3:4:4:3:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C[5]-4:C[5]-3:	C[5,6]-4:C[5,5]-4:C[6]-4:	C[5,5]-4:N[5]-3:O-1:	C[5,5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)2(C[5]N[5]O)	N[5,6](C[5,6]C[6]N[5]H)(C[5,5]C[5]3)(C[6]C[6]CH)	C[5](C[5,5]N[5,6]C[5]2)(N[5]C[5,6]C)(O)	C[5,5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)2(C[5]N[5]O){1|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6]C[6]N[5]H)(C[5,5]C[5]3)(C[6]C[6]CH){1|N<3>,2|O<1>,3|C<4>,6|H<1>}	C[5](C[5,5]N[5,6]C[5]2)(N[5]C[5,6]C)(O){4|C<4>,5|H<1>}	100.5910	0.000	1	100.5910	0.000	1	100.5910	0.000	1	100.5910	0.000	1	100.5910	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5,5]	3:3:3:1:	4:3:4:	4:3:2:	C[5,5]-3:C[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:O[5]-2:	C[5,5](C[5,5]C[5]O[5])(C[5]C[5,6]H)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CH3)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5,6]C[6a])(O[5]C[5])	C[5,5](C[5,5]C[5]O[5])(C[5]C[5,6]H)(N[5]C[5]C)(H){1|N<2>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5,6]C[6a])(O[5]C[5]){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	102.2060	0.000	1	102.2060	0.000	1	102.2060	0.000	1	102.2060	0.000	1	102.5822	0.675	5	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5,5]	3:3:4:1:	3:4:4:	3:4:3:	C[5,5]-3:N[5]-3:C[5]-4:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]CH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]C)	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,1|S<4>,3|C<3>}	101.3100	0.000	1	101.3100	0.000	1	101.3100	0.000	1	101.3100	0.000	1	102.5822	0.675	5	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5,5]	3:4:3:1:	4:4:4:	4:4:3:	C[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(C[5]C[5]H)	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<3>,6|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(C[5]C[5]H){1|C<3>,1|S<4>,5|H<1>}	103.1317	0.129	3	103.1317	0.017	3	103.1317	0.017	3	103.1317	0.017	3	102.5822	0.675	5	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5,6]	3:3:3:3:	4:4:1:	4:3:3:	C[5,6a]-3:C[5,6]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[5,6]-3:C[6]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H)	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[5,6]C[5]C[6])(C[6]C[6,6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H){1|N<3>,1|O<1>,4|C<3>}	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[5,6]C[5]C[6])(C[6]C[6,6a]O){1|C<4>,1|N<3>,2|H<1>,2|O<1>,4|C<3>}	103.3360	0.024	2	103.3360	0.001	2	103.3360	0.001	2	103.3360	0.001	2	103.3360	0.001	2	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:2:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:N[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2O[5])(O)	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2O[5])(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	103.7980	0.000	1	103.7980	0.000	1	103.7980	0.000	1	103.7980	0.000	1	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	3:4:1:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5,6a]-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]N[5]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(H){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	102.9500	0.000	1	102.9500	0.000	1	102.9500	0.000	1	102.9500	0.000	1	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:Ga[5]-3:C[6a]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]Ga[5]H)(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H){1|Ga<3>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<4>,2|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]Ga[5]H)(H){1|Ga<3>,1|N<2>,4|C<3>}	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	110.3870	0.000	1	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]2H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]C)(C[5]N[5]O){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]2H){1|O<1>,2|N<3>,3|H<1>,7|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	101.0760	0.000	1	101.0760	0.000	1	101.0760	0.000	1	101.0760	0.000	1	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	103.0820	0.000	1	103.0820	0.000	1	103.0820	0.000	1	103.0820	0.000	1	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]C){4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	102.1470	0.000	1	102.1470	0.000	1	102.1470	0.000	1	102.1470	0.000	1	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	3:4:1:	3:4:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]C[6a]H)(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]C[6a]H)(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|O<2>,8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	103.5850	0.000	1	103.5850	0.000	1	102.3650	2.977	2	102.3650	2.977	2	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	3:4:1:	3:4:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,6a]-3:C[5,5]-4:O-1:	C[5,5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O)	C[5,5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]3)(H){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(O){2|C<3>,4|C<4>,4|H<1>}	101.1450	0.000	1	101.1450	0.000	1	102.3650	2.977	2	102.3650	2.977	2	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,5]	N[5]	C[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:N[5]-3:O-1:	C[5,5](C[5]C[5]CH)(C[5]C[5]HO)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5]3)(C[5]N[5]N)(H)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	C[5,5](C[5]C[5]CH)(C[5]C[5]HO)(C[5]N[5]O)(N[5]C[5]H){1|N<2>,2|H<1>,3|C<4>}	N[5](C[5,5]C[5]3)(C[5]N[5]N)(H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|N<2>,1|O<2>,3|C<4>,3|H<1>}	101.0050	0.000	1	101.0050	0.000	1	101.0050	0.000	1	101.0050	0.000	1	103.2417	8.360	9	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6,6]	N[5,6,6]	C[5,6]	3:4:3:4:	4:3:4:	4:3:3:	N[5,6,6]-3:C[6,6]-4:C[5,6]-3:C-4:	C[5,6,6]-4:Ge[5,6]-3:C[6]-4:	C[5,6,6]-4:N[5,6]-3:C[6]-3:	C[5,6,6](N[5,6,6]Ge[5,6]C[6])(C[6,6]C[6,6]N[6]C)(C[5,6]N[5,6]C[6])(CH3)	N[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(Ge[5,6]N[5,6]N[6,6])(C[6]C[6]HH)	C[5,6](C[5,6,6]N[5,6,6]C[6,6]C)(N[5,6]Ge[5,6]C[6])(C[6]C[6]H)	C[5,6,6](N[5,6,6]Ge[5,6]C[6])(C[6,6]C[6,6]N[6]C)(C[5,6]N[5,6]C[6])(CH3){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(Ge[5,6]N[5,6]N[6,6])(C[6]C[6]HH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,6](C[5,6,6]N[5,6,6]C[6,6]C)(N[5,6]Ge[5,6]C[6])(C[6]C[6]H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	106.5550	0.000	1	106.5550	0.000	1	106.5550	0.000	1	106.5550	0.000	1	106.5550	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6,6]	N[5,6,6]	C[5]	3:4:3:4:	4:4:3:	4:3:1:	N[5,6,6]-3:C[3x6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[3x6]-4:C[5]-3:	C[5,6,6]-4:C[5]-3:O-1:	C[5,6,6](N[5,6,6]C[3x6]C[5])(C[3x6]C[6,6]2H)(C[5]C[5]O)(CCHH)	N[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H)	C[5](C[5,6,6]N[5,6,6]C[3x6]C)(C[5]C[5]H)(O)	C[5,6,6](N[5,6,6]C[3x6]C[5])(C[3x6]C[6,6]2H)(C[5]C[5]O)(CCHH){1|C<3>,1|C<4>,6|H<1>}	N[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H){1|Cl<1>,1|C<2>,1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](C[5,6,6]N[5,6,6]C[3x6]C)(C[5]C[5]H)(O){1|C<3>,2|C<4>,2|H<1>}	103.3740	0.000	1	103.3740	0.000	1	103.3740	0.000	1	103.3740	0.000	1	103.3740	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[5,6]	3:3:3:3:	4:4:4:	4:4:3:	C[6,6a]-3:C[5,6]-3:N[5,6]-3:C[6]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5]-4:C[6]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[5,6](C[5,6,6]C[6,6a]N[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,3|C<3>,9|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH){4|C<3>,5|H<1>}	C[5,6](C[5,6,6]C[6,6a]N[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	100.7240	0.000	1	100.7240	0.000	1	100.7240	0.000	1	100.7240	0.000	1	101.9610	0.686	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[5,6]	3:3:3:4:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-3:N[5,6]-3:C[6]-4:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5]-3:C[6]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[5,6](C[5,6,6]C[6,6a]N[5,6]C[6])(C[5]C[5]H)(C[6]C[6]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,3|C<3>,8|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,3|C<3>,5|H<1>}	C[5,6](C[5,6,6]C[6,6a]N[5,6]C[6])(C[5]C[5]H)(C[6]C[6]H){2|C<3>,2|C<4>,5|H<1>}	102.3733	0.097	3	102.3733	0.009	3	102.3733	0.009	3	102.3733	0.009	3	101.9610	0.686	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[5]	3:3:3:3:	4:4:3:	4:3:3:	C[6,6]-3:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6a]-3:C[5]-3:	C[5,6,6](C[6,6]C[6,6a]C[6])(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]Br)	C[5,6,6](C[6,6]C[6,6a]C[6])(N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|Br<1>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O){1|Br<1>,1|H<1>,5|C<3>}	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]Br){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	102.7560	0.000	1	102.7560	0.000	1	102.7560	0.000	1	102.7560	0.000	1	102.6925	0.008	2	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[5]	3:4:4:3:	4:4:4:	4:4:3:	N[5,6]-3:C[6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5]-4:C-3:	C[5,6,6](N[5,6]C[5]C[6])(C[6,6]C[6]2O)(C[6]C[6]HH)(C[5]C[5]C)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO)	C[5,6,6](N[5,6]C[5]C[6])(C[6,6]C[6]2O)(C[6]C[6]HH)(C[5]C[5]C){10|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,1|O<2>,3|C<4>,6|H<1>}	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO){1|O<2>,4|C<4>,4|H<1>}	102.6290	0.000	1	102.6290	0.000	1	102.6290	0.000	1	102.6290	0.000	1	102.6925	0.008	2	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[5]	3:3:4:3:	4:4:3:	4:3:3:	N[5,5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6]-4:N[5,5]-3:	C[5,6]-4:C[5]-3:C-3:	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C)	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO)	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C){2|C<4>,4|C<3>,5|H<1>}	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2){1|C<4>,1|O<1>,4|C<3>,6|H<1>}	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO){2|C<4>,2|H<1>,3|C<3>}	102.0960	0.000	1	102.0960	0.000	1	102.0855	0.000	2	102.0855	0.000	2	102.0855	0.000	2	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[5]	3:3:4:3:	4:4:3:	4:3:3:	N[5,5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6]-4:N[5,5]-3:	C[5,6]-4:C[5]-3:C-3:	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C)	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO)	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C){2|C<4>,3|C<3>,6|H<1>}	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2){1|C<4>,1|O<1>,3|C<3>,7|H<1>}	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]H)(CCO){2|C<4>,2|H<1>,3|C<3>}	102.0750	0.000	1	102.0750	0.000	1	102.0855	0.000	2	102.0855	0.000	2	102.0855	0.000	2	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,5]	C[5,6]	3:3:3:1:	4:4:4:	4:3:4:	C[6,6a]-3:N[5,5]-3:C[5,6]-3:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6])(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]H)(C[6]O[6]HH)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6])(H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,3|H<1>,6|C<3>}	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]H)(C[6]O[6]HH){2|C<4>,3|C<3>}	103.0220	0.000	1	103.0220	0.000	1	103.0220	0.000	1	103.0220	0.000	1	103.0220	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5,5]	4:3:3:1:	4:4:4:	4:4:2:	C[5,6]-4:C[5,5]-3:N[5,6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[5,5]-4:N[5]-2:	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,5]C[5,5]N[5])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[5,5]C[5,6]H)(C[5]C[5,5]HH)(C[6]C[6]HH)	C[5,5](C[5,6]C[5,6]N[5,6]H)(C[5,5]C[5]2H)(N[5]O[5])	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,5]C[5,5]N[5])(N[5,6]C[5]C[6])(H){2|O<2>,3|C<4>,6|H<1>}	N[5,6](C[5,6]C[5,5]C[5,6]H)(C[5]C[5,5]HH)(C[6]C[6]HH){1|N<2>,2|C<4>,2|O<2>,3|H<1>}	C[5,5](C[5,6]C[5,6]N[5,6]H)(C[5,5]C[5]2H)(N[5]O[5]){1|O<2>,2|C<4>,5|H<1>}	101.1760	0.000	1	101.1760	0.000	1	101.1760	0.000	1	101.1760	0.000	1	101.1760	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:3:	4:4:3:	N[5,6]-3:C[5,6]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O)	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6])(C[6]C[6]HO)(H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(C[6]C[6]H){1|O<2>,1|S<2>,2|H<1>,3|C<3>}	102.6040	0.000	1	102.6040	0.000	1	102.6040	0.000	1	102.6040	0.000	1	104.3868	2.137	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5,6]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(C[6]C[6]HH)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(C[6]C[6,6a]HH)	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6]H)	C[5,6](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]HH)(C[6]C[6,6a]HH){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6]H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	105.5365	0.566	2	105.5365	0.321	2	105.5365	0.321	2	104.9810	1.086	3	104.3868	2.137	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5,6]-3:C[6]-4:H-1:	C[5,6]-4:C[5,6]-4:S[6]-4:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]S[6])(C[6]C[6]HH)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO)	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6]H)	C[5,6](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]S[6])(C[6]C[6]HH)(H){1|Br<1>,1|C<4>,2|C<3>,2|O<1>,5|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6]H){2|Br<1>,1|C<4>,1|S<4>,2|C<3>,4|H<1>}	103.8700	0.000	1	103.8700	0.000	1	103.8700	0.000	1	104.9810	1.086	3	104.3868	2.137	4	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:2:3:1:	4:4:4:	4:2:3:	N[5,6]-3:O[6]-2:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-4:O[5]-2:C-3:	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO)	C[5](C[5,6]N[5,6]O[6]H)(O[5]C[5,6])(CHH)	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H){1|H<1>,2|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO){3|C<3>}	C[5](C[5,6]N[5,6]O[6]H)(O[5]C[5,6])(CHH){1|H<1>,1|S<4>,2|C<3>}	102.0110	0.000	1	102.0110	0.000	1	102.0110	0.000	1	102.0110	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-3:C-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]C)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]C)(H){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){2|H<1>,4|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO){1|C<4>,3|C<3>}	102.0560	0.000	1	102.0560	0.000	1	102.0560	0.000	1	102.0560	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]H)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]H)(H){2|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(H){1|C<4>,4|C<3>}	101.6730	0.000	1	101.6730	0.000	1	101.6730	0.000	1	101.6730	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[5]-3:C-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]C)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]C)(H){1|O<2>,2|C<3>,2|O<1>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|H<1>,3|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	99.7113	0.135	2	99.7113	0.018	2	99.7113	0.018	2	99.7113	0.018	2	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:4:2:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-3:C[6]-3:	C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:C[5]-3:C-3:	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(O[5]C[5])	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO)	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O){2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	101.8070	0.000	1	101.8070	0.000	1	101.8070	0.000	1	101.8070	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:3:3:	4:4:3:	4:3:1:	C[6,6a]-3:N[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[5]-3:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]O)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C)	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5]C[6a]C[5])(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,5|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C){1|O<1>,2|H<1>,5|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5]C[6a]C[5])(O){1|C<4>,7|C<3>}	101.9800	0.000	1	101.9800	0.000	1	101.9800	0.000	1	101.9800	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:4:2:	3:4:4:	3:4:1:	N[5,6]-3:C[5]-3:C[6]-4:O-2:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:	C[5,6a]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OC)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]O)(O)	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OC){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]O)(O){2|C<3>,2|C<4>,3|H<1>}	102.2510	0.000	1	102.2510	0.000	1	102.6985	0.401	2	102.6985	0.401	2	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:4:2:	3:4:4:	3:4:1:	N[5,6]-3:C[5]-3:C[6]-4:O-2:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:	C[5,6a]-3:C[5,6]-4:O-1:	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]O)(O)	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OH){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]O)(O){2|C<3>,2|C<4>,3|H<1>}	103.1460	0.000	1	103.1460	0.000	1	102.6985	0.401	2	102.6985	0.401	2	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:3:4:3:	4:3:3:	4:3:1:	N[5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[5]-3:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]H)(O)	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]O){4|C<3>,6|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]H)(O){1|C<4>,2|H<1>,4|C<3>}	102.2890	0.000	1	102.2890	0.000	1	102.2890	0.000	1	102.2890	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:4:3:1:	4:4:3:	4:4:3:	N[5,6]-3:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:C[5]-4:C-3:	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(NHS)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H){2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(NHS){1|Si<4>,1|C<3>,1|C<4>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|Si<4>,1|H<1>,1|N<3>,3|C<4>}	104.0510	0.000	2	104.0510	0.000	2	103.9454	0.009	5	103.9454	0.009	5	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:4:3:1:	4:4:3:	4:4:3:	N[5,6]-3:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:C[5]-4:C-3:	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H)	N[5,6](C[5,6]C[5]C[6]H)2(NHS)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH)	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]SiH)(C[5]C[5]C)(H){1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)2(NHS){1|Si<4>,1|C<3>,1|C<4>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(CHH){1|Si<4>,1|N<3>,2|C<4>,2|H<1>}	103.8750	0.000	3	103.8750	0.000	3	103.9454	0.009	5	103.9454	0.009	5	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:4:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](N[5,6]C[5,6]C)(C[6]C[6]HH)(C[5]C[5]H)(H)	N[5,6](C[5,6]C[5]C[6]H)2(CCHH)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]H)(H)	C[5,6](N[5,6]C[5,6]C)(C[6]C[6]HH)(C[5]C[5]H)(H){1|C<4>,1|O<2>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)2(CCHH){1|C<4>,1|N<3>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]H)(H){3|C<4>,3|H<1>}	103.5130	0.472	3	103.5130	0.222	3	103.9092	0.419	5	103.9092	0.419	5	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:4:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](N[5,6]C[5,6]C)(C[6]O[6]HH)(C[5]C[5]H)(H)	N[5,6](C[5,6]C[5]C[6]H)2(CC[6a]CC)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]H)(H)	C[5,6](N[5,6]C[5,6]C)(C[6]O[6]HH)(C[5]C[5]H)(H){1|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)2(CC[6a]CC){1|O<2>,6|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]H)(H){1|O<2>,2|C<4>,3|H<1>}	104.5035	0.231	2	104.5035	0.053	2	103.9092	0.419	5	103.9092	0.419	5	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6]-3:C[6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[5]-3:N[6]-3:	C[5,6]-4:N[5]-3:O-1:	C[5,6](N[5,6]C[5]N[6])(C[6]C[6]2H)(C[5]N[5]O)(C[6]C[6]H)	N[5,6](C[5,6]C[5]C[6]2)(C[5]N[5]N)(N[6]C[6]C)	C[5](C[5,6]N[5,6]C[6]2)(N[5]C[5]C)(O)	C[5,6](N[5,6]C[5]N[6])(C[6]C[6]2H)(C[5]N[5]O)(C[6]C[6]H){1|C<3>,1|N<2>,1|N<3>,3|C<4>,4|H<1>}	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](C[5,6]N[5,6]C[6]2)(N[5]C[5]C)(O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	100.8410	0.000	1	100.8410	0.000	1	100.8410	0.000	1	100.8410	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	3:4:3:4:	4:4:3:	4:4:3:	N[5,6]-3:C[6]-4:C[5]-3:Si-4:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:C[5]-4:C-3:	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]HH)(C[5]C[5]C)(SiC3)	N[5,6](C[5,6]C[5]C[6]Si)(C[5,6]C[5]C[6]H)(NHS)	C[5](C[5,6]N[5,6]C[6]Si)(C[5]C[5,6]HH)(CHH)	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]HH)(C[5]C[5]C)(SiC3){1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]Si)(C[5,6]C[5]C[6]H)(NHS){1|C<3>,1|C<4>,6|H<1>}	C[5](C[5,6]N[5,6]C[6]Si)(C[5]C[5,6]HH)(CHH){1|N<3>,2|C<4>,3|H<1>}	101.4631	2.835	6	101.4631	8.037	6	101.4631	8.037	6	101.4631	8.037	6	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:1:	4:4:4:	4:3:1:	C[6,6]-4:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6,6]C[6,6]C[6]H)(N[5,6]C[5,6]S)(C[5]C[5]H)(H)	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO)	C[5](C[5,6]C[6,6]N[5,6]H)(C[5]C[5,6]H)(H)	C[5,6](C[6,6]C[6,6]C[6]H)(N[5,6]C[5,6]S)(C[5]C[5]H)(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[6,6]N[5,6]H)(C[5]C[5,6]H)(H){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	101.6455	0.060	2	101.6455	0.004	2	101.6455	0.004	2	102.9602	1.659	5	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:1:	4:4:4:	4:3:1:	C[6]-4:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[6]N[5]H)(N[5,6]C[5,6]C)(C[5]C[5]H)(H)	N[5,6](C[5,6]C[5]C[6]H)2(CCHH)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]H)(H)	C[5,6](C[6]C[6]N[5]H)(N[5,6]C[5,6]C)(C[5]C[5]H)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)2(CCHH){1|C<4>,1|N<3>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]H)(H){1|N<3>,2|H<1>,3|C<4>}	103.8367	0.660	3	103.8367	0.436	3	103.8367	0.436	3	102.9602	1.659	5	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5]	4:3:3:3:	4:4:1:	4:2:1:	C[6,6]-4:N[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O[5]-2:O-1:	C[5,6](C[6,6]C[6]O[6]2)(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[5]O[5]O)	N[5,6](C[5,6]C[6,6]C[6a]C[5])(C[5,6]C[6]O[5]C)(H)	C[5](C[5,6]C[6,6]N[5,6]C[6a])(O[5]C[5,6])(O)	C[5,6](C[6,6]C[6]O[6]2)(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[5]O[5]O){2|C<3>,4|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6]C[6a]C[5])(C[5,6]C[6]O[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C[5](C[5,6]C[6,6]N[5,6]C[6a])(O[5]C[5,6])(O){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	98.7681	0.000	1	98.7681	0.000	1	98.7681	0.000	1	98.7681	0.000	1	102.3969	3.460	33	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	3:3:3:1:	4:4:4:	4:3:4:	C[6,6a]-3:C[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5])(C[6]O[6]CH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]C)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3){1|C<4>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5])(C[6]O[6]CH){1|C<4>,1|H<1>,5|C<3>}	102.5740	0.000	1	102.5740	0.000	1	102.5740	0.000	1	102.5740	0.000	1	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	3:3:3:1:	4:4:4:	4:4:3:	C[6,6a]-3:C[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(C[6]O[6]C)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<2>,1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(C[6]O[6]C){1|S<4>,2|C<3>,2|H<1>}	104.0180	0.000	1	104.0180	0.000	1	104.0180	0.000	1	104.0180	0.000	1	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:4:3:	4:3:4:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6a]C[6])(C[5]C[5]HH)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6a]C[6])(C[5]C[5]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	104.1000	0.000	1	104.1000	0.000	1	104.1000	0.000	1	104.1000	0.000	1	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:4:4:	4:4:3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HH)(C[6]C[6]H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,7|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HH)(C[6]C[6]H){2|C<4>,6|H<1>}	102.1290	0.000	1	102.1290	0.000	1	102.1290	0.000	1	102.0866	0.770	7	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:4:4:	4:4:3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[3,6]-4:C[5,6]-4:C[5]-3:	C[5,6](C[5,6]C[3,6]C[5])(C[6]C[6]HH)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H)	C[5,6](C[5,6]C[3,6]C[5])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,2|O<2>,5|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[5,6](C[3,6]C[3,6]O[3]H)(C[5,6]C[6]N[5]H)(C[5]C[5]H){1|C<4>,1|S<4>,5|H<1>}	101.2655	0.515	2	101.2655	0.266	2	101.2655	0.266	2	102.0866	0.770	7	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:4:4:	4:4:3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,5|H<1>}	102.8930	0.436	3	102.8930	0.190	3	102.8930	0.190	3	102.0866	0.770	7	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	3:4:3:1:	4:4:4:	4:4:3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(C[5]C[5]H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,6|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(C[5]C[5]H){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	101.2670	0.000	1	101.2670	0.000	1	101.2670	0.000	1	102.0866	0.770	7	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	4:3:3:1:	3:4:4:	3:4:3:	C[5,6]-4:C[5,6]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[6]H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[6]H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	104.6480	0.000	1	104.6480	0.000	1	104.6480	0.000	1	104.6480	0.000	1	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5,6]	4:3:3:1:	4:4:4:	4:4:3:	C[6,6]-4:C[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6](C[6,6]C[6,6a]C[6,6]O)(C[5,6]C[5]C[6])(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)	C[5,6](C[5,6]C[6,6]N[5]H)(C[5]C[5]HH)(C[6]C[6]H)	C[5,6](C[6,6]C[6,6a]C[6,6]O)(C[5,6]C[5]C[6])(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6,6]N[5]H)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	103.1460	0.813	2	103.1460	0.661	2	103.1460	0.661	2	103.1460	0.661	2	102.7875	1.310	13	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5]	3:3:2:2:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:S[6]-2:S[6]-2:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[5]C[5]H)(N[5]C[5]H)(S[6]C[6])2	N[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5,6]N[5]S[6]2)(C[5]C[6a]C[5])(H)	C[5,6](C[5]C[5]H)(N[5]C[5]H)(S[6]C[6])2{1|C<4>,2|C<3>,5|H<1>}	N[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(H){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,6]N[5]S[6]2)(C[5]C[6a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	105.1030	0.000	1	105.1030	0.000	1	105.1030	0.000	1	105.1030	0.000	1	103.6317	1.507	6	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5]	3:4:4:3:	4:4:1:	4:3:1:	N[5]-3:C[6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:N[5]-3:O-1:	C[5,6](N[5]C[5,6]H)(C[6]C[6]HH)2(C[5]N[5]O)	N[5](C[5,6]C[5]C[6]2)(C[5,6]C[6]2N[5])(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[5,6]H)(O)	C[5,6](N[5]C[5,6]H)(C[6]C[6]HH)2(C[5]N[5]O){3|C<4>,5|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5,6]C[6]2N[5])(H){1|O<1>,4|C<4>,9|H<1>}	C[5](C[5,6]C[6]2N[5])(N[5]C[5,6]H)(O){4|C<4>,5|H<1>}	103.7330	0.000	1	103.7330	0.000	1	103.7330	0.000	1	103.7330	0.000	1	103.6317	1.507	6	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,6]-4:N[5,6]-3:C[5]-3:N[5]-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[5,6a]-3:O-1:	C[5,6](C[5,6]N[5,6]C[5]N[5])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6]C[5,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(H)	C[5](C[5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(O)	C[5,6](C[5,6]N[5,6]C[5]N[5])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,1|O<1>,9|C<3>}	N[5](C[5,6]C[5,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<1>,2|N<3>,5|C<3>}	C[5](C[5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,2|N<3>,5|C<3>}	103.7260	0.290	2	103.7260	0.084	2	103.7260	0.084	2	103.7260	0.084	2	103.6317	1.507	6	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:3:1:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[6]HH)2(C[5]C[5]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCHH)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H)	C[5,6](C[6]C[6]HH)2(C[5]C[5]H)(N[5]C[5]C){1|C<3>,1|C<4>,6|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCHH){2|C<4>,6|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]H)(H){3|C<4>,6|H<1>}	104.1120	0.000	1	104.1120	0.000	1	104.1120	0.000	1	104.1120	0.000	1	103.6317	1.507	6	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5,6]	N[5]	C[5]	4:4:3:3:	4:4:4:	4:4:3:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C-3:	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(N[5]C[5]S)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH)	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(N[5]C[5]S){2|C<4>,7|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|C<4>,5|H<1>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)(CCH){1|S<4>,2|C<4>,6|H<1>}	101.3900	0.000	1	101.3900	0.000	1	101.3900	0.000	1	101.3900	0.000	1	103.6317	1.507	6	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5,6]	3:3:1:1:	6:4:4:	3:4:3:	C[5,6]-3:N[5,5]-3:H-1:H-1:	Ga[5x5]-6:C[5]-4:C[5]-4:	N[5,5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,5,6]C[6])(N[5,5]Ga[5x5]C[5])(H)2	N[5,5](Ga[5x5]N[5,5,6]2N[5,5]O[5]2)(C[5]C[5,6]HH)(C[5]C[5]HH)	C[5,6](N[5,5,6]Ga[5x5]C[5,6])(C[5]N[5,5]HH)(C[6]C[6]H)	C[5](C[5,6]N[5,5,6]C[6])(N[5,5]Ga[5x5]C[5])(H)2{1|C<4>,1|N<3>,1|N<4>,2|C<3>,2|O<2>,3|H<1>}	N[5,5](Ga[5x5]N[5,5,6]2N[5,5]O[5]2)(C[5]C[5,6]HH)(C[5]C[5]HH){1|C<4>,3|H<1>,6|C<3>}	C[5,6](N[5,5,6]Ga[5x5]C[5,6])(C[5]N[5,5]HH)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<3>,1|N<4>,2|C<3>,2|O<2>}	109.5620	0.000	1	109.5620	0.000	1	109.5620	0.000	1	109.5620	0.000	1	109.5620	0.000	1	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	3:4:3:	4:4:3:	N[5,5]-3:C[5]-3:H-1:H-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(H)2	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,5|H<1>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H){1|C<4>,3|C<3>}	102.2275	0.016	2	102.2275	0.000	2	102.2275	0.000	2	102.2275	0.000	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	3:4:4:	4:3:2:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:N[5]-2:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]N[5])(H)2	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[6a]C[5]N[5])(C[5]C[5]HH)	C[5](C[5]N[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]N[5])(H)2{1|C<4>,5|C<3>}	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[6a]C[5]N[5])(C[5]C[5]HH){2|H<1>,6|C<3>}	C[5](C[5]N[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]){1|C<4>,2|H<1>,4|C<3>}	102.8370	0.000	1	102.8370	0.000	1	102.8370	0.000	1	102.8370	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(H)2	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[5]C[5]HH)	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CHH)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(H)2{1|H<1>,1|O<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[5]C[5]HH){5|C<3>}	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CHH){1|H<1>,2|C<3>}	103.8800	0.000	1	103.8800	0.000	1	103.8800	0.000	1	103.8800	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:3:	3:4:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(H)2	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]HH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(H)2{1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]HH)(O){1|C<4>,1|H<1>,3|C<3>}	103.1660	0.000	1	103.1660	0.000	1	103.1660	0.000	1	103.1660	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:3:	4:4:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,6]-4:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]O)(H)2	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]HH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]O)(H)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]HH)(O){2|H<1>,4|C<3>}	103.2175	0.029	2	103.2175	0.001	2	103.2175	0.001	2	103.2175	0.001	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(H)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)2	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(H)2{3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)2{1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H){1|H<1>,2|C<4>}	103.8595	0.465	2	103.8595	0.216	2	103.8595	0.216	2	103.6033	0.305	3	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:S[5]-4:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]H)(H)2	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H)	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]H)(H)2{2|O<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH){1|H<1>,5|C<3>}	C[5](C[5]N[5,5]HH)(C[5]C[5,5]C)(H){1|S<4>,2|C<3>}	103.0910	0.000	1	103.0910	0.000	1	103.0910	0.000	1	103.6033	0.305	3	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:4:	4:4:1:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:H-1:	C[5](N[5,5]C[5,5]2)(C[5]C[5]H)(H)2	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(H)	C[5](N[5,5]C[5,5]2)(C[5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,5|C<3>,5|H<1>}	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(H){1|H<1>,2|C<4>}	105.7590	0.000	1	105.7590	0.000	1	105.7590	0.000	1	105.7590	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5,5]-3:C[5]-3:H-1:H-1:	C[3x5,6]-4:C[5]-4:C[5]-4:	C[5,6]-4:C[5]-4:C-3:	C[5](N[5,5]C[3x5,6]C[5])(C[5]C[5,6]C)(H)2	N[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5]C[5]HH)2	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH)	C[5](N[5,5]C[3x5,6]C[5])(C[5]C[5,6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5]C[5]HH)2{1|C<4>,3|H<1>,5|C<3>}	C[5](C[5,6]C[3x5,6]C[6]H)(C[5]N[5,5]HH)(CCH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	104.2260	0.000	1	104.2260	0.000	1	104.2260	0.000	1	104.6555	0.369	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5,5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:S[5]-4:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]C)(H)2	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(CHH)	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]C)(H)2{1|C<2>,1|C<4>,1|H<1>,2|C<3>,2|O<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH){1|C<2>,1|H<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(C[5]N[5,5]HH)(CHH){1|C<3>,1|C<4>,1|S<4>}	105.0850	0.000	1	105.0850	0.000	1	105.0850	0.000	1	104.6555	0.369	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:1:1:	5:4:4:	4:2:1:	N[5,5]-3:C[5]-3:H-1:H-1:	P[5,5]-5:C[5]-4:C[5]-4:	C[5]-4:O[5]-2:O-1:	C[5](N[5,5]P[5,5]C[5])(C[5]O[5]O)(H)2	N[5,5](P[5,5]C[6a]O[5]2P)(C[5]C[5]HH)2	C[5](C[5]N[5,5]HH)(O[5]P[5,5])(O)	C[5](N[5,5]P[5,5]C[5])(C[5]O[5]O)(H)2{1|O<2>,1|P<3>,2|C<3>,2|H<1>}	N[5,5](P[5,5]C[6a]O[5]2P)(C[5]C[5]HH)2{2|C<3>,2|O<1>}	C[5](C[5]N[5,5]HH)(O[5]P[5,5])(O){1|C<3>,1|C<4>,1|O<2>,1|P<3>}	105.4687	1.220	6	105.4687	1.489	6	105.4687	1.489	6	105.4687	1.489	6	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:3:4:	4:3:2:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[5]-3:C-2:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]N)(CN)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|C<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]N)(CN){1|C<4>,3|C<3>}	101.3710	0.000	1	101.3710	0.000	1	101.3710	0.000	1	101.3710	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[5]-3:C-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO){1|C<4>,3|C<3>}	103.0070	0.000	1	103.0070	0.000	1	103.0070	0.000	1	103.0070	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:3:4:	4:4:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,3|C<3>,6|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,3|C<3>,4|H<1>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]HH)(CN[5]H){1|C<4>,3|C<3>}	102.3845	0.456	2	102.3845	0.208	2	102.3845	0.208	2	102.3845	0.208	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]C[6a])(COW)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,2|H<1>,6|C<3>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]C[6a])(COW){1|C<4>,5|C<3>}	103.9010	0.000	1	103.9010	0.000	1	103.0400	1.483	2	103.0400	1.483	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,3|H<1>,5|C<3>}	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]H)(CCO){1|C<4>,3|C<3>}	102.1790	0.000	1	102.1790	0.000	1	103.0400	1.483	2	103.0400	1.483	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-3:C-3:H-1:	C[5,5,6]-4:C[5]-4:S[5]-4:	C[5]-3:C[5]-4:I-1:	C[5](N[5,5]C[5,5,6]S[5])(C[5]C[5]I)(CCC)(H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO)	C[5](C[5]C[5,5,6]C[6a])(C[5]N[5,5]CH)(I)	C[5](N[5,5]C[5,5,6]S[5])(C[5]C[5]I)(CCC)(H){2|C<3>,2|C<4>,2|O<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO){1|C<4>,1|I<1>,2|C<3>,4|H<1>}	C[5](C[5]C[5,5,6]C[6a])(C[5]N[5,5]CH)(I){1|C<4>,1|S<4>,3|C<3>}	100.6940	0.000	1	100.6940	0.000	1	100.6940	0.000	1	100.6940	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:4:4:	4:2:1:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:O[5]-2:O-1:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H)	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)	C[5](C[5]N[5,5]C[6a]H)(O[5]C[5,5])(O)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H){2|C<3>,2|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]N[5,5]C[6a]H)(O[5]C[5,5])(O){2|C<3>,3|C<4>}	103.3850	0.088	2	103.3110	0.045	4	103.3110	0.045	4	103.3110	0.045	4	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:1:	4:4:4:	4:2:1:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:O[5]-2:O-1:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H)	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)	C[5](C[5]N[5,5]C[6a]H)(O[5]C[5,5])(O)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H){2|C<3>,2|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5]N[5,5]C[6a]H)(O[5]C[5,5])(O){2|C<3>,3|C<4>}	103.2370	0.324	2	103.3110	0.045	4	103.3110	0.045	4	103.3110	0.045	4	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:3:3:	4:3:4:	4:3:1:	N[5,5]-3:C[5]-3:C-3:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC)	C[5](C[5]N[5,5]CC)(C[5]C[5,5]C)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2{1|O<1>,1|O<2>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC){1|H<1>,3|C<3>}	C[5](C[5]N[5,5]CC)(C[5]C[5,5]C)(H){1|O<2>,2|C<3>}	101.1910	0.000	1	101.1910	0.000	1	101.1910	0.000	1	101.1910	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:4:1:	4:3:4:	3:4:3:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-3:C[5]-4:C-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(CCrCH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH)	C[5](C[5]N[5,5]C[6a])(C[5]N[5,5]CH)(CCrO)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]C)(CCrCH)(H){1|C<4>,1|H<1>,3|C<3>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH){1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]N[5,5]C[6a])(C[5]N[5,5]CH)(CCrO){1|C<4>,3|C<3>}	102.1440	0.000	1	102.1440	0.000	1	102.1440	0.000	1	102.1440	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:4:1:	4:3:4:	4:2:1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-4:O[5]-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CCCH)(H)	N[5,5](C[5,5]C[5,6a]C[6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CCCH)(H){1|O<1>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]CH){1|O<1>,4|C<3>}	C[5](C[5]N[5,5]CH)(O[5]C[5,5])(O){3|C<3>}	101.5060	0.000	1	101.5060	0.000	1	101.5060	0.000	1	101.5060	0.000	1	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:4:1:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5a]C[5]H)(C[5]C[5]CH)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5a]C[5]H)(C[5]C[5]CH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|H<1>,2|C<3>,2|C<4>}	105.7710	0.000	1	105.7710	0.000	1	105.3240	0.400	2	105.3240	0.400	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,5]	C[5]	3:3:4:1:	4:4:4:	3:4:1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:	N[5,6]-3:C[5]-4:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]N[6a]C[5]H)(C[5]C[5]CH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|H<1>,2|C<3>,2|C<4>}	104.8770	0.000	1	104.8770	0.000	1	105.3240	0.400	2	105.3240	0.400	2	103.5463	2.330	35	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5,6]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(H)2	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(C[6]C[6]HH)	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]N[5,6]HH)(C[6]C[6]H)	C[5](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(H)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6]C[6]C)(C[5]N[5,6]HH)(C[6]C[6]H){1|C<3>,2|C<4>,5|H<1>}	104.0050	0.000	1	104.0050	0.000	1	104.0050	0.000	1	104.0050	0.000	1	107.2513	8.161	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5,6]	3:3:1:1:	6:4:4:	3:4:3:	N[5,6]-3:C[5,6]-3:H-1:H-1:	Ga[5,5,6,6]-6:S[6]-4:C[5]-4:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](N[5,6]Ga[5,5,6,6]S[6])(C[5,6]N[5,6]C[6])(H)2	N[5,6](Ga[5,5,6,6]N[5,6]3O[6]2)(S[6]C[6,6a]OO)(C[5]C[5,6]HH)	C[5,6](N[5,6]Ga[5,5,6,6]C[6])(C[5]N[5,6]HH)(C[6]C[6]H)	C[5](N[5,6]Ga[5,5,6,6]S[6])(C[5,6]N[5,6]C[6])(H)2{1|H<1>,2|N<3>,2|O<1>,2|O<2>,3|C<3>}	N[5,6](Ga[5,5,6,6]N[5,6]3O[6]2)(S[6]C[6,6a]OO)(C[5]C[5,6]HH){1|C<4>,1|S<4>,7|C<3>}	C[5,6](N[5,6]Ga[5,5,6,6]C[6])(C[5]N[5,6]HH)(C[6]C[6]H){1|C<3>,1|S<4>,2|H<1>,2|N<3>,2|O<2>}	108.8745	0.716	2	108.8745	0.513	2	108.8745	0.513	2	108.8745	0.513	2	107.2513	8.161	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:1:1:	4:3:4:	4:4:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6,6]-4:C[6,6a]-3:C[5]-4:	C[5]-4:C[5]-4:H-1:	C[5](N[5,6]C[5,6,6]C[6,6a])(C[5]C[5]H)(H)2	N[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]HH)	C[5](C[5]C[5,6,6]HH)(C[5]N[5,6]HH)(H)	C[5](N[5,6]C[5,6,6]C[6,6a])(C[5]C[5]H)(H)2{1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]HH){1|C<4>,3|C<3>,5|H<1>}	C[5](C[5]C[5,6,6]HH)(C[5]N[5,6]HH)(H){1|O<2>,2|C<3>}	105.0680	0.000	1	105.0680	0.000	1	105.0680	0.000	1	105.0680	0.000	1	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:1:1:	4:3:4:	4:4:3:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6,6]-4:C[6]-3:C[5]-4:	C[5,6,6]-4:C[5]-4:C-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6,6]C)(H)2	N[5,6](C[5,6,6]C[5,6,6]C[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH)	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6,6]C)(H)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6,6]C[5,6,6]C[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]N[5,6]HH)(CCH){1|C<4>,2|H<1>,4|C<3>}	104.3620	0.000	1	104.3620	0.000	1	104.3620	0.000	1	104.3620	0.000	1	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:1:1:	4:4:4:	3:4:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6]-3:C[5]-4:H-1:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]H)(H)2	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[5](C[5,6]C[5,6,6]C[6])(C[5]N[5,6]HH)(H)	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]H)(H)2{2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,3|C<3>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6])(C[5]N[5,6]HH)(H){1|H<1>,2|C<3>,2|C<4>}	104.0363	0.185	3	104.0363	0.034	3	104.0363	0.034	3	104.0363	0.034	3	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]H)(H)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(H)	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]H)(H)2{1|H<1>,1|O<2>,2|C<3>,2|O<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|H<1>,3|C<3>}	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(H){1|C<3>,1|H<1>,1|S<4>}	100.7345	0.076	2	100.7345	0.006	2	100.7345	0.006	2	101.2933	0.940	3	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]O)(H)2	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]O)(O)	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]O)(H)2{1|C<3>,1|H<1>,2|O<1>,2|O<2>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]O)(O){1|C<3>,1|H<1>,1|S<4>}	102.4110	0.000	1	102.4110	0.000	1	102.4110	0.000	1	101.2933	0.940	3	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5,6]-3:C[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(H)2	N[5,6](C[5,6]C[5a,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(H)2{1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(C[5]N[5,6]HH)(CCH){1|C<3>,2|C<4>}	104.0955	2.609	2	104.0955	6.804	2	104.0955	6.804	2	104.0955	6.804	2	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[6a]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H)	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H){1|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,7|C<3>}	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O){1|C<4>,6|C<3>}	102.3950	0.000	1	102.3950	0.000	1	103.2250	1.378	2	103.2250	1.378	2	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[6a]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H){1|C<4>,4|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,5|C<3>}	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	104.0550	0.000	1	104.0550	0.000	1	103.2250	1.378	2	103.2250	1.378	2	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:3:3:	4:4:4:	4:3:4:	N[5,6]-3:C[5]-3:C-3:C-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)	C[5](C[5]N[5,6]CC)(C[5]C[5,6]H)(CCHH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2{1|C<3>,1|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]N[5,6]CC)(C[5]C[5,6]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	102.0180	0.000	1	102.0180	0.000	1	102.0180	0.000	1	102.0180	0.000	1	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5,6]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]O)(CH3)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C[5](C[5]N[5,6]CH)(N[5]C[5,6]O)(O)	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]O)(CH3)(H){1|C<3>,1|H<1>,2|O<1>,2|O<2>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|O<1>,1|O<2>,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>}	103.1690	0.000	1	103.1690	0.000	1	103.1690	0.000	1	103.1690	0.000	1	103.2319	2.382	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:3:	4:4:3:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:S-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6]S)(H)2	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]N[5]HH)(C[5]C[5]H)	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO){1|C<4>,4|C<3>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]N[5]HH)(C[5]C[5]H){1|O<1>,1|O<2>,1|S<3>,2|C<3>,3|H<1>}	102.8350	0.000	1	102.8350	0.000	1	102.8350	0.000	1	102.8350	0.000	1	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:4:	3:4:2:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5,5]-3:C[5]-4:S[5]-2:	C[5](C[5,5]C[5,5]S[5])(N[5]C[5]C)(H)2	N[5](C[5]C[5,5]HH)2(CC[6a]CH)	C[5,5](C[5,5]C[5]S[5])(C[5]N[5]HH)(S[5]C[5])	C[5](C[5,5]C[5,5]S[5])(N[5]C[5]C)(H)2{1|C<3>,1|S<2>,2|H<1>}	N[5](C[5]C[5,5]HH)2(CC[6a]CH){2|S<2>}	C[5,5](C[5,5]C[5]S[5])(C[5]N[5]HH)(S[5]C[5]){1|C<3>,1|C<4>,2|H<1>}	101.1718	0.141	4	101.1718	0.020	4	101.1718	0.020	4	101.1718	0.020	4	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:4:	3:4:4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-3:C[5,5]-4:C[5]-4:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]N[5]HH)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{1|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]N[5]HH){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	101.6115	0.037	2	101.6115	0.001	2	101.6115	0.001	2	101.6115	0.001	2	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:4:	4:4:3:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5]S)(H)2	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]N[5]HH)(C[5]C[5]C)	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5]S)(H)2{1|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]N[5]HH)(C[5]C[5]C){1|O<1>,1|S<4>,2|C<4>,5|H<1>}	101.1010	0.000	1	101.1010	0.000	1	101.1010	0.000	1	101.7480	0.311	6	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:4:	4:4:3:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:C[5]-3:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]C)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(C[5]C[5]C){1|C<3>,1|O<1>,1|S<4>,3|H<1>}	101.7530	0.000	1	101.7530	0.000	1	101.8774	0.263	5	101.7480	0.311	6	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:4:	4:4:3:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:C[5]-3:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(C[5]S[5]H)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(C[5]S[5]H){1|C<3>,1|S<4>,3|H<1>}	102.2580	0.641	2	102.2580	0.410	2	101.8774	0.263	5	101.7480	0.311	6	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:1:1:	4:4:4:	4:4:3:	C[5,5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:C[5]-3:	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(C[5]C[5]H)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[5,5](C[5,5]C[5]2C)(C[5]N[5]HH)(C[5]C[5]H){1|S<4>,6|H<1>}	101.5590	0.365	2	101.5590	0.133	2	101.8774	0.263	5	101.7480	0.311	6	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,5]	3:3:4:1:	4:4:4:	4:4:2:	C[5,5]-3:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:	C[3x5]-4:C[5]-4:N[5]-2:	C[5](C[5,5]C[3x5]N[5])(N[5]C[5,5]C)(CC3)(H)	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CH)(CC[6a]HH)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(N[5]C[5])	C[5](C[5,5]C[3x5]N[5])(N[5]C[5,5]C)(CC3)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CH)(CC[6a]HH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(N[5]C[5]){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	102.4620	0.000	1	102.4620	0.000	1	102.4620	0.000	1	102.4620	0.000	1	101.6925	0.356	14	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6,6]	3:3:1:1:	4:4:4:	4:3:4:	C[5,6,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[3x6]-4:C[5,6,6]-3:C[5]-4:	C[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH)	C[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5]S)(H)2{1|N<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO){2|C<4>}	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH){1|C<3>,1|N<3>,1|S<4>,2|C<4>,4|H<1>}	100.1780	0.000	1	100.2525	0.011	2	100.2525	0.011	2	100.4510	0.124	3	100.4510	0.124	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6,6]	3:3:1:1:	4:4:4:	4:3:4:	C[5,6,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[3x6]-4:C[5,6,6]-3:C[5]-4:	C[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH)	C[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5]S)(H)2{1|N<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO){2|C<4>}	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[5,6,6]C[3x6]C[5])(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<3>,2|H<1>,3|C<4>}	100.3270	0.000	1	100.2525	0.011	2	100.2525	0.011	2	100.4510	0.124	3	100.4510	0.124	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6,6]	3:3:1:1:	4:4:4:	4:3:4:	C[5,6,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5](C[5,6,6]C[5,3x6]C[6,6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO)	C[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]C)(C[5]N[5]HH)	C[5](C[5,6,6]C[5,3x6]C[6,6])(N[5]C[5]S)(H)2{2|H<1>,4|C<4>}	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]C)(C[5]N[5]HH){1|S<4>,2|C<4>,7|H<1>}	100.8480	0.000	1	100.8480	0.000	1	100.8480	0.000	1	100.4510	0.124	3	100.4510	0.124	3	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6]C)(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6]C)(C[5]N[5]HH){1|C<3>,1|S<4>,2|H<1>,3|C<4>}	102.0400	0.000	1	102.0400	0.000	1	102.0400	0.000	1	102.0400	0.000	1	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]C)(H)2	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6]HH)	C[5,6](N[5,6]C[5]C[6])(C[5]N[5]HH)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]C)(H)2{2|H<1>,3|C<3>}	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6]HH){1|N<2>,3|C<3>}	C[5,6](N[5,6]C[5]C[6])(C[5]N[5]HH)(C[6]C[6]H){1|C<4>,2|C<3>,3|H<1>}	102.1180	0.000	1	102.1180	0.000	1	102.1180	0.000	1	101.8940	0.100	2	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6])(C[5]N[5]HH)(C[6]C[6]C)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[5]N[5]HH)(C[6]C[6]C){1|S<4>,2|C<4>,4|H<1>}	101.6700	0.000	1	101.6700	0.000	1	101.6700	0.000	1	101.8940	0.100	2	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	3:4:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:C[5,6]-4:C[5]-4:	C[5](C[5,6]C[5,6]2)(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]N[5]HH)	C[5](C[5,6]C[5,6]2)(N[5]C[5]S)(H)2{3|C<4>,3|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,7|H<1>}	102.2845	0.440	4	102.2845	0.193	4	102.2845	0.193	4	101.9140	0.831	5	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	3:4:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[6,6]-3:C[5,6]-4:C[5]-4:	C[5](C[5,6]C[5,6]C[6,6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[6,6]C[6,6a]C[6,6])(C[5,6]C[5]C[6]H)(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6,6])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[6,6]C[6,6a]C[6,6])(C[5,6]C[5]C[6]H)(C[5]N[5]HH){1|S<4>,2|C<3>,3|C<4>,4|H<1>}	100.4320	0.000	1	100.4320	0.000	1	100.4320	0.000	1	101.9140	0.831	5	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]H)(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]H)(C[5]N[5]HH){1|S<4>,3|C<3>,3|H<1>}	102.9460	0.000	1	102.9460	0.000	1	102.4002	1.333	4	102.4002	1.333	4	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]C)(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]C)(C[5]N[5]HH){1|S<4>,2|C<3>,4|H<1>}	103.1180	0.000	1	103.1180	0.000	1	102.4002	1.333	4	102.4002	1.333	4	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:3:4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6])(C[5]N[5]HH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6])(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	101.7685	1.545	2	101.7685	2.387	2	102.4002	1.333	4	102.4002	1.333	4	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HH)(C[6]C[6]C)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{2|H<1>,4|C<4>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6]C)(C[5]N[5]HH)(C[6]C[6]C){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	102.5445	0.532	2	102.5445	0.284	2	102.5915	1.167	8	102.5915	1.167	8	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]C)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]C){1|C<3>,1|S<4>,5|H<1>}	102.1680	0.000	1	102.1680	0.000	1	102.5915	1.167	8	102.5915	1.167	8	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]H)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]H){1|S<4>,2|C<3>,4|H<1>}	102.5470	0.000	1	103.3810	2.059	3	102.5915	1.167	8	102.5915	1.167	8	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]H)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{2|C<4>,4|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	102.5580	0.000	1	103.3810	2.059	3	102.5915	1.167	8	102.5915	1.167	8	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]H)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{2|C<4>,4|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]C[6]H){1|S<4>,2|C<4>,5|H<1>}	105.0380	0.000	1	103.3810	2.059	3	102.5915	1.167	8	102.5915	1.167	8	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	C[5,6]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]O[6]C)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|O<2>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HH)(C[6]O[6]C){1|C<3>,1|S<4>,4|H<1>}	101.6660	0.051	2	101.6660	0.003	2	102.5915	1.167	8	102.5915	1.167	8	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:4:1:	4:4:1:	3:3:4:	C[5,6]-3:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5,6]-3:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CCHH)(H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H)	C[5,6](C[5,6]C[5,5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CCHH)(H){1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H){1|N<3>,1|O<1>,4|C<3>}	C[5,6](C[5,6]C[5,5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CH){1|H<1>,1|O<1>,4|C<3>}	103.1920	0.000	1	103.1920	0.000	1	103.1515	0.003	2	102.7283	0.539	3	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:4:1:	4:4:1:	3:3:4:	C[5,6]-3:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5,6]-3:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CC[6a]HH)(H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H)	C[5,6](C[5,6]C[5,5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CC[6a]HH)(H){1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]CH)(H){1|N<3>,1|O<1>,4|C<3>}	C[5,6](C[5,6]C[5,5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CH){1|H<1>,1|O<1>,4|C<3>}	103.1110	0.000	1	103.1110	0.000	1	103.1515	0.003	2	102.7283	0.539	3	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:4:1:	4:4:1:	3:3:4:	C[5,6]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5,6]-3:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC3)(H)	N[5](C[5]C[5,6]CC)(C[5]C[5,6]CH)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC3)(H){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]CC)(C[5]C[5,6]CH)(H){2|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	101.8820	0.000	1	101.8820	0.000	1	101.8820	0.000	1	102.7283	0.539	3	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:3:4:3:	4:4:1:	3:3:4:	C[5,6]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5,6]-3:C[6]-3:C[5]-4:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5,6]CC)(C[5]C[5,6]CH)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CC)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]CC)(C[5]C[5,6]CH)(H){2|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]N[5]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	102.3310	0.000	1	102.3310	0.000	1	102.3310	0.000	1	102.3310	0.000	1	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5,6]	3:4:3:1:	4:4:4:	3:4:3:	C[5,6]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:Ga[5]-4:C-4:	N[5,6]-3:C[5]-4:C[6]-3:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]Ga[5]C)(H)	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(CC3)	C[5,6](N[5,6]Ga[5]C[6])(C[5]C[5]N[5]H)(C[6]C[6]H)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]Ga[5]C)(H){1|Ga<4>,1|C<4>,1|H<1>,1|N<3>,2|I<1>,3|C<3>}	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(CC3){1|H<1>,1|N<3>,3|C<3>}	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>}	112.4260	0.000	1	112.4260	0.000	1	112.4260	0.000	1	112.4260	0.000	1	102.7469	4.860	25	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	3:4:4:	3:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:	C[5,6]-3:C[5]-4:O-1:	C[5](C[5]C[5,6]O)(N[5]C[5,6]C)(H)2	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CC[6a]CH)	C[5](C[5,6]C[5,6]N[6])(C[5]N[5]HH)(O)	C[5](C[5]C[5,6]O)(N[5]C[5,6]C)(H)2{2|N<3>}	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CC[6a]CH){1|N<3>,1|O<1>,2|C<4>}	C[5](C[5,6]C[5,6]N[6])(C[5]N[5]HH)(O){1|C<3>,1|N<3>,2|C<4>}	105.7960	0.000	1	105.7960	0.000	1	105.7960	0.000	1	105.7960	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:3:4:	3:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]O){1|O<1>,1|S<4>,2|C<3>}	102.5740	0.000	1	102.5740	0.000	1	102.5740	0.000	1	102.5740	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	C[5](C[5]N[5]HH)(N[5]C[5]O)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(H)2{1|C<3>,1|C<4>,1|O<2>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	C[5](C[5]N[5]HH)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|H<1>}	105.6550	0.000	1	105.6550	0.000	1	105.6550	0.000	1	105.6550	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:2:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]O)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC)	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(H)2{3|C<4>}	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC){1|C<4>,1|O<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|O<2>,2|C<4>}	105.1060	0.000	1	105.1060	0.000	1	105.1060	0.000	1	105.1060	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-3:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O){1|H<1>,4|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|C<3>,1|H<1>,1|S<3>}	104.0218	0.424	5	104.0218	0.180	5	104.0218	0.180	5	104.0218	0.180	5	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-3:C[5]-4:H-1:	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[3,6]C[5,6])(C[5]N[5]HH)(H)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(H)2{1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[5](C[5,6]C[3,6]C[5,6])(C[5]N[5]HH)(H){1|O<2>,1|S<4>,2|C<4>,2|H<1>}	102.1375	0.448	2	102.1375	0.200	2	102.1375	0.200	2	103.2725	2.744	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-3:C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C[6])(C[5]N[5]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C[6])(C[5]N[5]HH)(H){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	103.2080	0.000	1	103.2080	0.000	1	103.2080	0.000	1	103.2725	2.744	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	3:4:1:	N[5]-3:C[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-3:C[5]-4:H-1:	C[5](N[5]C[5,6]C)(C[5]C[5]H)(H)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCHH)	C[5](C[5]C[5,6]H)(C[5]N[5]HH)(H)	C[5](N[5]C[5,6]C)(C[5]C[5]H)(H)2{1|H<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCHH){2|C<4>,6|H<1>}	C[5](C[5]C[5,6]H)(C[5]N[5]HH)(H){3|C<4>}	105.6070	0.000	1	105.6070	0.000	1	105.6070	0.000	1	103.2725	2.744	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	3:4:3:	N[5]-3:C[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5]-3:C[5]-4:C-3:	C[5](N[5]C[5,5]C)(C[5]C[5]C)(H)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO)	C[5](N[5]C[5,5]C)(C[5]C[5]C)(H)2{3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CH3){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO){1|C<4>,4|C<3>}	101.9370	0.000	1	101.9370	0.000	1	101.9370	0.000	1	101.9370	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:P-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]P)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(PC[6a]2O)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]P)(H)2{1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(PC[6a]2O){1|H<1>,3|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|P<4>}	103.4790	0.000	1	103.4790	0.000	1	103.4790	0.000	1	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:Br-1:	C[5](C[5]C[5]Br)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]I)(Br)	C[5](C[5]C[5]Br)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>,1|I<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|I<1>,2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]I)(Br){1|C<3>,1|H<1>,1|S<4>}	101.2180	0.000	1	101.2180	0.000	1	101.2180	0.000	1	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|S<4>}	101.7200	0.000	1	101.7200	0.000	1	101.9368	0.595	9	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|C<3>,1|H<1>,1|S<4>}	102.5230	0.000	1	102.5230	0.000	1	101.9368	0.595	9	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]2)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]2)(H){1|S<4>,2|C<3>,2|H<1>}	102.0990	0.000	1	102.0990	0.000	1	101.9368	0.595	9	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<2>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){1|S<4>,2|H<1>}	102.1050	0.000	1	101.4995	0.733	2	101.9368	0.595	9	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){1|S<4>,2|H<1>}	100.8940	0.000	1	101.4995	0.733	2	101.9368	0.595	9	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){2|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(H){1|S<4>,2|H<1>}	101.5645	0.221	2	101.5645	0.049	2	101.9368	0.595	9	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|S<4>}	102.4805	1.521	2	102.4805	2.313	2	101.9368	0.595	9	102.0116	0.760	11	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:2:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-2:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC){1|S<4>,2|H<1>}	102.1800	0.000	1	102.1800	0.000	1	102.1800	0.000	1	105.8105	26.361	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:2:	C[5]-3:N[5]-3:H-1:H-1:	P[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:N-2:	C[5](C[5]C[5]N)(N[5]P[5]C)(H)2	N[5](P[5]C[6a]2C[5])(C[5]C[5]HH)(CC3)	C[5](C[5]N[5]HH)(C[5]P[5]P)(NC[6a])	C[5](C[5]C[5]N)(N[5]P[5]C)(H)2{1|P<4>,2|C<3>}	N[5](P[5]C[6a]2C[5])(C[5]C[5]HH)(CC3){1|N<2>,1|P<4>,4|C<3>}	C[5](C[5]N[5]HH)(C[5]P[5]P)(NC[6a]){1|C<4>,2|C<3>}	109.4410	0.000	1	109.4410	0.000	1	109.4410	0.000	1	105.8105	26.361	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[5]HH)2(CC[6a]CH)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(CC[6a]CH){2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|C<4>,2|H<1>}	104.1003	0.685	4	104.1003	0.470	4	104.1003	0.470	4	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>}	101.6800	0.000	1	101.6800	0.000	1	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	101.8110	0.000	1	102.1883	0.143	3	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	102.3770	0.270	2	102.1883	0.143	3	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCO){1|S<4>,2|H<1>}	101.8640	0.000	1	101.8640	0.000	1	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5]H){1|S<4>,2|H<1>}	102.7020	0.000	1	102.7020	0.000	1	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]C){1|S<4>,2|H<1>}	103.5550	0.000	1	103.5550	0.000	1	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CFeC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CFeC){1|S<4>,2|H<1>}	101.9950	0.066	2	101.9950	0.004	2	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCH){1|S<4>,2|H<1>}	102.1010	0.000	1	102.1010	0.000	1	102.2457	0.315	10	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C[5]-3:	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]2)(C[5]C[5]H)	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2{2|C<3>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]2)(C[5]C[5]H){1|O<1>,1|S<4>,2|H<1>,3|C<4>}	103.1490	0.000	1	103.1490	0.000	1	103.1490	0.000	1	102.8005	1.014	15	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CF3)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(CF3){1|C<3>,1|C<4>,1|H<1>}	101.2050	0.000	1	101.2050	0.000	1	101.2050	0.000	1	102.1061	0.806	7	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<4>,1|H<1>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(CCHH){1|C<3>,1|H<1>,1|S<4>}	103.5080	0.000	1	103.5080	0.000	1	102.6238	0.725	4	102.1061	0.806	7	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCH){1|S<4>,2|H<1>}	101.6830	0.000	1	101.6830	0.000	1	102.6238	0.725	4	102.1061	0.806	7	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH){1|S<4>,2|H<1>}	102.1490	0.000	1	102.1490	0.000	1	102.6238	0.725	4	102.1061	0.806	7	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH){1|C<3>,1|H<1>,1|S<4>}	103.1550	0.000	1	103.1550	0.000	1	102.6238	0.725	4	102.1061	0.806	7	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:3:4:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:S-4:	C[5](C[5]C[5]S)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[5](C[5]C[5]S)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]N[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|H<1>,1|S<4>}	101.5215	0.309	2	101.5215	0.095	2	101.5215	0.095	2	102.1061	0.806	7	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	C[3x5,6]-4:C[5]-4:O-1:	C[5](C[5]C[3x5,6]O)(N[5]C[5,5]S)(H)2	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]2C[5,5])(C[5]N[5]HH)(O)	C[5](C[5]C[3x5,6]O)(N[5]C[5,5]S)(H)2{1|H<1>,3|C<4>}	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]2C[5,5])(C[5]N[5]HH)(O){1|C<3>,1|S<4>,3|H<1>,4|C<4>}	105.6160	0.000	1	105.6160	0.000	1	105.6160	0.000	1	104.9745	0.823	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:1:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,5,6,6]-4:C[5]-4:O-1:	C[5](C[5]C[5,5,6,6]O)(N[5]C[5,6]S)(H)2	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(C[5]N[5]HH)(O)	C[5](C[5]C[5,5,6,6]O)(N[5]C[5,6]S)(H)2{1|H<1>,3|C<4>}	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(C[5]N[5]HH)(O){1|C<3>,1|S<4>,3|H<1>,4|C<4>}	104.3330	0.000	1	104.3330	0.000	1	104.3330	0.000	1	104.9745	0.823	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:2:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-2:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	102.3830	0.000	1	102.3830	0.000	1	102.3830	0.000	1	102.3830	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	C[3x5]-4:C[5]-4:C-3:	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH)	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2{1|H<1>,3|C<4>}	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH){1|N<3>,1|S<4>,3|C<4>,4|H<1>}	105.4890	0.000	1	105.2425	0.122	2	105.2425	0.122	2	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	C[3x5]-4:C[5]-4:C-3:	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH)	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2{1|H<1>,3|C<4>}	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[5](C[3x5]C[5,5]2C[5])(C[5]N[5]HH)(CHH){1|O<2>,1|S<4>,3|C<4>,4|H<1>}	104.9960	0.000	1	105.2425	0.122	2	105.2425	0.122	2	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:C-3:	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH)	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	104.4120	0.000	1	104.4120	0.000	1	104.6320	0.097	2	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:C-3:	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]HH)(CHH){1|S<4>,2|C<3>,3|H<1>}	104.8520	0.000	1	104.8520	0.000	1	104.6320	0.097	2	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]HH)(CCC){1|H<1>,2|C<3>,2|C<4>}	105.0540	0.000	1	105.0540	0.000	1	105.0540	0.000	1	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH)	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	104.7130	0.000	1	104.7130	0.000	1	103.9430	1.186	2	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH)	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6a]C[6])(C[5]N[5]HH)(CCH){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	103.1730	0.000	1	103.1730	0.000	1	103.9430	1.186	2	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:C-3:	C[5](C[5]C[5,5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5,5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	103.3010	0.000	1	103.3010	0.000	1	103.3010	0.000	1	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]2){1|C<3>,1|N<3>,1|S<4>,6|H<1>}	103.2885	0.274	2	103.2885	0.075	2	103.0648	0.614	5	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]Cl){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	103.4575	0.672	2	103.4575	0.452	2	103.0648	0.614	5	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C-3:	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]HH)(CC[6a]F){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	101.8320	0.000	1	101.8320	0.000	1	103.0648	0.614	5	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<3>,1|H<1>,1|S<4>}	103.4150	0.000	1	103.4150	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|C<4>,1|H<1>,1|S<4>}	104.2610	0.000	1	104.2610	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|C<4>,1|H<1>,1|S<4>}	102.9430	0.375	2	102.9430	0.140	2	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|C<4>,1|H<1>,1|S<4>}	104.7030	0.000	1	104.7030	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|C<4>,1|H<1>,1|S<4>}	104.6000	0.000	1	104.6000	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]2H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	103.4642	0.731	4	103.4642	0.534	4	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]2)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]2){1|S<4>,2|H<1>}	102.8380	0.000	1	102.8380	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br){1|S<4>,2|H<1>}	102.5590	0.000	1	102.5590	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|H<1>}	102.8870	0.345	3	102.8870	0.119	3	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]I){1|S<4>,2|H<1>}	103.7650	0.467	8	103.7650	0.218	8	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	102.7320	0.000	1	102.7320	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	103.0177	0.937	3	103.0480	0.442	5	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	103.0935	0.078	2	103.0480	0.442	5	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]B[5])	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]B[5]){1|S<4>,2|H<1>}	103.7050	0.000	1	103.7050	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C){1|S<4>,2|H<1>}	103.3260	0.000	1	103.3260	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5])	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]C[5]){1|S<4>,2|H<1>}	103.2710	0.000	1	103.2710	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F){1|S<4>,2|H<1>}	102.9240	0.000	1	103.0085	0.014	2	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]F){1|S<4>,2|H<1>}	103.0930	0.000	1	103.0085	0.014	2	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|S<4>,2|H<1>}	103.4440	0.016	3	103.2750	0.216	5	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]H){1|S<4>,2|H<1>}	103.0215	0.807	2	103.2750	0.216	5	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|S<4>,2|H<1>}	104.0340	0.000	1	104.0340	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHN){1|S<4>,2|H<1>}	102.9680	0.000	1	102.9680	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHS){1|S<4>,2|H<1>}	103.4270	0.000	1	103.4270	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	103.2707	0.058	3	103.2707	0.003	3	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	103.1850	0.000	1	103.1850	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CC[6a]Cl){1|S<4>,2|C<3>,2|H<1>}	102.8340	0.000	1	102.8340	0.000	1	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CHH){1|C<3>,1|C<4>,1|S<4>}	104.8210	0.000	2	104.8210	0.000	2	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CSnH)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CSnH){1|C<3>,1|H<1>,1|S<4>}	102.8990	1.082	2	102.8990	1.170	2	103.3974	0.433	51	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C[5]-3:	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(C[5]C[5]2)	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2{3|C<4>,3|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]HH)(C[5]C[5]2){1|C<3>,1|C<4>,1|O<2>,1|S<4>,5|H<1>}	102.4540	0.000	1	102.4540	0.000	1	102.4540	0.000	1	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:1:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6]-4:C[5]-3:	C[5](C[5]C[5]C[6])(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]N[5]HH)(C[6]C[6]2H)(C[5]C[5]H)	C[5](C[5]C[5]C[6])(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]N[5]HH)(C[6]C[6]2H)(C[5]C[5]H){1|C<3>,1|C<4>,1|O<2>,1|S<4>,4|H<1>}	102.9190	0.000	1	102.9190	0.000	1	102.9190	0.000	1	103.4841	0.613	66	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:2:1:	3:4:4:	3:4:1:	C[5]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(OC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HO)(O){1|H<1>,1|S<4>,2|C<3>}	102.7330	0.000	1	102.7330	0.000	1	102.7330	0.000	1	102.7330	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	3:4:4:	3:4:2:	C[5]-3:N[5]-3:N-3:H-1:	N[5]-3:C[5]-4:C-4:	C[6a]-3:C[5]-4:N[5]-2:	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(NHH)(H)	N[5](N[5]C[6a]N[5])(C[5]C[5]HN)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]HN)(N[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(NHH)(H){3|C<3>}	N[5](N[5]C[6a]N[5])(C[5]C[5]HN)(CH3){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]HN)(N[5]N[5]){1|C<4>,2|H<1>,3|C<3>}	101.6180	0.000	1	101.6180	0.000	1	101.6180	0.000	1	101.6180	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	3:4:4:	3:4:3:	N[5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:C-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC[6a]2)	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H){1|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH){2|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC[6a]2){1|H<1>,4|C<3>}	102.5880	0.000	1	102.5880	0.000	1	102.5880	0.000	1	102.5880	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:2:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC3)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC3){4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O){1|C<4>,2|C<3>}	103.9070	0.000	1	103.9070	0.000	1	103.9070	0.000	1	103.9070	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO){4|C<3>}	100.7927	0.306	3	100.7927	0.094	3	100.7927	0.094	3	100.7927	0.094	3	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	102.8085	0.209	2	102.8085	0.044	2	102.8085	0.044	2	102.8085	0.044	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:3:	N[5]-3:C[5]-3:C-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){2|H<1>,6|C<3>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO){1|H<1>,2|C<3>}	101.6400	0.000	1	101.6400	0.000	1	101.6400	0.000	1	101.5520	0.015	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){2|H<1>,6|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	101.4640	0.000	1	101.4640	0.000	1	101.4640	0.000	1	101.5520	0.015	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:1:	3:4:3:	C[6a]-3:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-3:C[5]-4:C-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H){2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|C<3>}	C[5](C[5]C[5,5]C[6a])(C[5]C[6a]N[5]H)(CC[6a]O){1|H<1>,6|C<3>}	102.8840	0.000	1	102.8840	0.000	1	102.8840	0.000	1	102.8840	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:1:	4:2:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:N[5]-2:N-3:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	C[5](C[5]C[6a]N[5]H)(N[5]S[5])(NHH)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]S[5]H)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|N<3>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]S[5])(NHH){1|H<1>,2|C<3>,2|O<1>}	103.6280	0.000	1	103.6280	0.000	1	103.6280	0.000	1	103.6280	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:1:	4:3:3:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5,6]H)(H)	N[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5,6]H)(C[6a]C[6a]2)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5,6]H)(H){2|S<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(H){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5,6]H)(C[6a]C[6a]2){2|S<2>,3|H<1>,4|C<3>}	104.4140	0.000	1	104.4140	0.000	1	104.4140	0.000	1	104.0295	0.296	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]H)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CCO){1|H<1>,4|C<3>}	103.6450	0.000	1	103.6450	0.000	1	103.6450	0.000	1	104.0295	0.296	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]O[5]C)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O){1|C<4>,2|C<3>}	101.5580	0.000	1	101.5580	0.000	1	102.6437	0.900	3	102.1260	1.672	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]O[5])(CC[6a]O){1|C<4>,4|C<3>}	103.0610	0.000	1	103.0610	0.000	1	102.6437	0.900	3	102.1260	1.672	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){1|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]C)(CC[6a]O){1|C<4>,2|C<3>}	103.3120	0.000	1	103.3120	0.000	1	102.6437	0.900	3	102.1260	1.672	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(CC[6a]2)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(CC[6a]2){1|S<4>,2|C<3>}	100.5730	0.000	1	100.5730	0.000	1	100.5730	0.000	1	102.1260	1.672	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	3:3:4:	C[5]-3:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-3:C[6a]-3:C[5]-4:	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3)	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3){1|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]CH){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	103.7170	0.000	1	103.7170	0.000	1	103.7170	0.000	1	103.7170	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	3:4:1:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-3:C[5]-4:H-1:	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(H)	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){1|Br<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	101.2810	0.000	1	101.2810	0.000	1	101.2810	0.000	1	102.4385	0.612	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-3:C[5]-4:H-1:	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO)	C[5](C[5,5]C[5,5]C[5])(C[5]N[5]CH)(H)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H){1|H<1>,2|C<4>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]C[5])(C[5]N[5]CH)(H){1|S<4>,2|C<4>,3|H<1>}	102.8243	0.158	3	102.8243	0.025	3	102.8243	0.025	3	102.4385	0.612	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	3:4:3:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(C[5]C[5]H)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<2>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(C[5]C[5]H){1|S<4>,2|H<1>,5|C<3>}	101.4550	0.000	1	101.4550	0.000	1	101.4550	0.000	1	101.4550	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:2:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O[5]-2:C-3:	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCI)	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCI){1|N<3>,1|S<4>,3|C<3>}	99.7461	0.000	1	99.7461	0.000	1	99.7461	0.000	1	99.7461	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	103.2050	0.000	1	103.2050	0.000	1	103.2050	0.000	1	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCH)(H){3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(H){1|S<4>,2|H<1>}	101.6660	0.000	1	101.6660	0.000	1	102.2250	0.625	2	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H){1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H){1|S<4>,2|H<1>}	102.7840	0.000	1	102.7840	0.000	1	102.2250	0.625	2	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	101.4500	0.000	1	101.4500	0.000	1	101.4500	0.000	1	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|S<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH){1|O<1>,1|S<4>,4|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O){1|C<4>,1|H<1>,3|C<3>}	101.6440	0.000	1	101.6440	0.000	1	102.9560	3.443	2	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CCHH)	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CCHH){1|O<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	104.2680	0.000	1	104.2680	0.000	1	102.9560	3.443	2	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H){1|S<4>,6|C<3>}	100.7020	0.000	1	100.7020	0.000	1	101.4610	0.409	7	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]S)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){1|S<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]S)(H){1|S<4>,2|C<3>,2|H<1>}	101.9470	0.539	2	101.9470	0.290	2	101.4610	0.409	7	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(H){1|H<1>,1|S<4>,3|C<3>}	102.1430	0.000	1	102.1430	0.000	1	101.4610	0.409	7	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){2|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(H){1|H<1>,1|S<4>,3|C<3>}	100.9430	0.303	2	100.9430	0.092	2	101.4610	0.409	7	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(H){1|H<1>,1|N<2>,1|S<4>,4|C<3>}	101.6020	0.000	1	101.6020	0.000	1	101.4610	0.409	7	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:I-1:	C[5](C[6a]C[6a]2)(C[5]C[5]I)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]Br)(I)	C[5](C[6a]C[6a]2)(C[5]C[5]I)(N[5]C[5]S)(H){1|Br<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|I<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]Br)(I){1|S<4>,2|C<3>,2|H<1>}	100.4190	0.000	1	100.4190	0.000	1	100.4190	0.000	1	101.8331	1.104	14	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:2:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-2:	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO){5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]){1|S<4>,3|H<1>,5|C<3>}	100.6740	0.000	1	100.6740	0.000	1	100.6740	0.000	1	100.6740	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:P-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]P)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(PC[6a]2O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]P)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(PC[6a]2O){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|P<4>,2|C<3>,2|H<1>}	101.8240	0.000	1	101.8240	0.000	1	101.8240	0.000	1	101.2061	1.185	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	101.9472	0.155	4	101.9472	0.024	4	101.5318	0.670	9	101.2061	1.185	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	101.5970	0.701	2	101.5970	0.492	2	101.5318	0.670	9	101.2061	1.185	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	101.6700	0.000	1	100.5926	2.322	2	101.5318	0.670	9	101.2061	1.185	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	99.5152	0.000	1	100.5926	2.322	2	101.5318	0.670	9	101.2061	1.185	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,1|S<4>,3|C<3>}	101.6180	0.000	1	101.6180	0.000	1	101.5318	0.670	9	101.2061	1.185	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:S-3:	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(SC[6a]O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	99.4316	0.198	2	99.4316	0.039	2	99.4316	0.039	2	101.2061	1.185	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:4:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CCHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H){3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]H)(CCHH){1|S<4>,2|H<1>}	101.6180	0.000	1	101.6180	0.000	1	101.6180	0.000	1	101.6085	0.000	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:3:4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CH3)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CH3){1|S<4>,2|C<3>,2|H<1>}	101.5990	0.000	1	101.5990	0.000	1	101.5990	0.000	1	101.6085	0.000	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:1:	4:4:4:	4:4:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CB[5]C){1|S<4>,2|C<3>,2|H<1>}	101.4340	0.000	1	101.4340	0.000	1	101.4340	0.000	1	101.4340	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:2:	4:3:4:	4:4:1:	N[5]-3:C[5]-3:C-3:O-2:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)	C[5](C[5]C[5]HH)(C[5]N[5]CO)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO){1|O<1>,4|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CO)(O){1|H<1>,2|C<3>}	103.4750	0.000	1	103.4750	0.000	1	103.4750	0.000	1	103.4750	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	3:4:1:	3:4:1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(O){2|H<1>,4|C<3>}	102.8290	0.000	1	102.8290	0.000	1	102.8290	0.000	1	102.8290	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|O<1>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O){1|H<1>,1|O<1>,4|C<3>}	100.6980	0.000	1	100.6980	0.000	1	100.8820	0.068	2	100.8820	0.068	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O)	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|N<2>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,1|O<1>,4|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O){1|H<1>,1|O<1>,4|C<3>}	101.0660	0.000	1	101.0660	0.000	1	100.8820	0.068	2	100.8820	0.068	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[5](C[5]N[5]CC)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2{1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,3|C<3>}	C[5](C[5]N[5]CC)(C[5]C[5]C)(H){1|C<3>,2|H<1>}	104.6260	0.000	1	104.6260	0.000	1	104.6260	0.000	1	104.6205	0.000	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:3:1:	C[5a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]S[5]H)	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H)	C[5](C[5]C[5a]C[6a]N[5])(N[5]S[5]C)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]S[5]H){1|C<4>,1|N<3>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	C[5](C[5]C[5a]C[6a]N[5])(N[5]S[5]C)(O){1|H<1>,2|O<1>,4|C<3>}	104.6150	0.000	1	104.6150	0.000	1	104.6150	0.000	1	104.6205	0.000	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:4:3:	C[5]-3:N[5]-3:C-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CC)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2{1|C<3>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CC)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CC[6a]H){1|S<4>,2|C<3>,2|H<1>}	106.1580	0.000	1	106.1580	0.000	1	104.4155	6.073	2	104.4155	6.073	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:4:1:	4:4:3:	C[5]-3:N[5]-3:C-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CC)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2{1|C<3>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CC)(H){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]CC)(CHH){1|S<4>,2|C<3>,2|H<1>}	102.6730	0.000	1	102.6730	0.000	1	104.4155	6.073	2	104.4155	6.073	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:4:4:	3:4:3:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]H)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2{2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]C[5]H){1|S<4>,3|C<3>,3|H<1>}	101.5040	0.000	1	101.5040	0.000	1	101.5040	0.000	1	101.5040	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:3:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|H<1>,2|C<3>,2|C<4>}	102.2670	0.000	1	102.2670	0.000	1	102.2670	0.000	1	102.2670	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CC[6a]CH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CC[6a]CH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(O){2|H<1>,4|C<3>}	102.4970	0.000	1	102.4970	0.000	1	102.4970	0.000	1	102.4970	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	3:4:1:	3:4:2:	C[5a]-3:C[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:N-2:	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]N)(N[5]C[5,6a]H)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(NC)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]N)(N[5]C[5,6a]H)(CCHH){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(NC){1|N<3>,2|H<1>,3|C<3>}	102.7880	0.000	1	102.7880	0.000	1	102.7880	0.000	1	102.7880	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	99.5974	0.000	1	99.5974	0.000	1	99.5974	0.000	1	99.5974	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	4:3:4:	4:3:2:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:N-2:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(NH)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(NH){1|C<4>,1|O<1>,2|C<3>}	101.5270	0.000	1	101.5270	0.000	1	101.5270	0.000	1	101.5270	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	4:4:2:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O)(CH3){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|O<2>,2|C<3>,2|C<4>}	101.2150	0.000	1	101.2150	0.000	1	101.2150	0.000	1	101.2150	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	4:4:4:	4:2:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:O[5]-2:O-1:	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]C)(CCHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]H)(CC3)	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]C)(CCHH){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]H)(CC3){1|O<1>,4|C<3>}	C[5](C[5]C[6a]N[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,3|C<3>}	100.1690	0.000	1	100.1690	0.000	1	100.1690	0.000	1	100.1690	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	4:4:4:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCHH)	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCHH){1|O<1>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	103.4620	0.000	1	103.4620	0.000	1	103.4620	0.000	1	103.4620	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:3:4:	4:4:4:	4:4:2:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:N-2:	C[5](C[6a]C[6a]2)(C[5]C[5]N)(N[5]C[5]C)(CC[6a]HH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(NS)	C[5](C[6a]C[6a]2)(C[5]C[5]N)(N[5]C[5]C)(CC[6a]HH){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3){1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(NS){1|C<4>,2|C<3>,2|H<1>}	101.3290	0.000	1	101.3290	0.000	1	101.3290	0.000	1	101.3290	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	3:4:4:	3:4:2:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:	C[6a]-3:C[5]-4:N[5]-2:	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(CCl3)(H)	N[5](N[5]C[6a]N[5])(C[5]C[5]CH)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(CCl3)(H){3|C<3>}	N[5](N[5]C[6a]N[5])(C[5]C[5]CH)(CH3){3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]N[5]){1|C<4>,2|H<1>,3|C<3>}	102.7930	0.000	1	102.7930	0.000	1	102.7930	0.000	1	102.7930	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:3:1:	4:3:1:	N[5]-3:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:Br-1:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[5]Br)(C[5]N[5]O)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br)	C[5](C[5]N[5]CH)(N[5]C[5]Br)(O)	C[5](N[5]C[5]Br)(C[5]N[5]O)(CCHH)(H){1|Br<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]Br)(O){1|Br<1>,1|O<1>}	101.4440	0.000	1	101.4440	0.000	1	101.4440	0.000	1	101.4440	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:3:3:	4:3:4:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3)(H)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	C[5](C[5]N[5]CH)(C[5]N[5]C)(CCHH)	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3)(H){1|C<3>,1|C<4>}	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){2|C<4>}	C[5](C[5]N[5]CH)(C[5]N[5]C)(CCHH){2|C<3>}	101.4780	0.000	1	101.4780	0.000	1	101.4780	0.000	1	101.4780	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	3:4:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CH3)(H)	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CH3)(H){4|C<3>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C){1|S<4>,2|H<1>,3|C<3>}	102.9850	0.000	1	102.9850	0.000	1	102.9850	0.000	1	102.9850	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	103.3590	0.000	1	103.3590	0.000	1	103.3590	0.000	1	103.3590	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:H-1:	N[5,5]-3:C[5]-4:O-1:	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CH3)(H)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O)	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	101.4550	0.000	1	101.4550	0.000	1	101.4550	0.000	1	101.4550	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]N)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|C<3>,1|H<1>,1|N<2>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]N)(O){1|C<3>,2|H<1>}	105.0730	0.206	2	105.0730	0.043	2	105.0615	0.177	4	105.0615	0.177	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]N)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|H<1>,1|N<2>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]N)(O){1|C<3>,2|H<1>}	105.5440	0.000	1	105.5440	0.000	1	105.0615	0.177	4	105.0615	0.177	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,2|H<1>}	104.5560	0.000	1	104.5560	0.000	1	105.0615	0.177	4	105.0615	0.177	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,2|H<1>}	101.3970	0.000	1	101.3970	0.000	1	101.3455	0.255	4	101.3455	0.255	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,1|C<4>,1|H<1>}	100.9720	0.000	2	100.9720	0.000	2	101.3455	0.255	4	101.3455	0.255	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O[5]-2:O-1:	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[5](C[5]N[5]CH)(O[5]C[5])(O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){1|O<1>}	C[5](C[5]N[5]CH)(O[5]C[5])(O){1|C<3>,1|C<4>,1|H<1>}	102.0410	0.000	1	102.0410	0.000	1	101.3455	0.255	4	101.3455	0.255	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:3:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	101.9220	0.000	1	101.9220	0.000	1	101.9220	0.000	1	101.9220	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	3:4:1:	N[5]-3:C[5]-3:C-4:H-1:	C[5,5]-4:C[6]-4:C[5]-4:	N[5,5]-3:C[5]-4:O-1:	C[5](N[5]C[5,5]C[6])(C[5]N[5,5]O)(CH3)(H)	N[5](C[5,5]N[5,5]C[5]H)(C[6]C[6,6a]N[6]H)(C[5]C[5]CH)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O)	C[5](N[5]C[5,5]C[6])(C[5]N[5,5]O)(CH3)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[6]C[6,6a]N[6]H)(C[5]C[5]CH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O){1|H<1>,2|C<3>,2|C<4>}	100.1380	0.000	1	100.1380	0.000	1	100.1380	0.000	1	100.1380	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HH)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HH){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	102.1730	0.000	1	102.1730	0.000	1	102.4615	0.166	2	102.0349	0.354	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3){1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	102.7500	0.000	1	102.7500	0.000	1	102.4615	0.166	2	102.0349	0.354	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]N[5]CH)(C[5]C[5]S)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H){1|C<3>,1|H<1>,1|S<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[5](C[5]N[5]CH)(C[5]C[5]S)(H){1|C<3>,1|H<1>,1|S<4>}	101.1780	0.421	2	101.1780	0.178	2	101.8433	0.284	9	102.0349	0.354	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(CC3)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CC3)(H){1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|S<4>}	102.4870	0.000	1	102.4870	0.000	1	101.8433	0.284	9	102.0349	0.354	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H){1|S<4>,2|H<1>}	101.3690	0.000	1	101.3690	0.000	1	101.8433	0.284	9	102.0349	0.354	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]N[5]CH)(C[5]C[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]N[5]CH)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|S<4>}	102.0756	0.275	5	102.0756	0.075	5	101.8433	0.284	9	102.0349	0.354	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:3:1:	N[5]-3:C[5]-3:C-4:H-1:	C[6]-4:C[5]-4:C[5]-4:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[5]C[6])(C[5]N[5]O)(CC[6a]HH)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]N[5]CC)	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	C[5](N[5]C[5]C[6])(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>,4|C<4>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]N[5]CC){1|C<3>,1|H<1>,2|O<1>,3|C<4>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){3|C<4>}	102.9060	0.000	1	102.9060	0.000	1	102.9060	0.000	1	102.0349	0.354	12	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:4:1:	C[5]-3:N[5]-3:C-4:H-1:	C[3,5]-4:C[5]-4:S-4:	C[3,5]-4:C[5]-4:O-1:	C[5](C[5]C[3,5]O)(N[5]C[3,5]S)(CC[6a]HH)(H)	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]CH)(O)	C[5](C[5]C[3,5]O)(N[5]C[3,5]S)(CC[6a]HH)(H){1|C<4>,2|H<1>}	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]N[5]CH)(O){1|C<3>,1|S<4>,2|H<1>}	103.1480	0.000	1	103.1480	0.000	1	103.1480	0.000	1	103.1480	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CB[5]C){1|S<4>,2|H<1>}	103.7530	0.000	1	103.7530	0.000	1	103.7530	0.000	1	103.7530	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H)	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H){1|H<1>,1|N<3>,1|O<2>}	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|N<3>,1|O<2>,2|H<1>}	103.7280	0.532	2	103.7280	0.283	2	103.8814	0.234	17	103.8814	0.234	17	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H)	N[5](P[5,5]N[5]O[5]2O)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H){1|N<3>,2|O<2>}	N[5](P[5,5]N[5]O[5]2O)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|H<1>,1|N<3>,2|O<2>}	103.6970	0.226	2	103.6970	0.051	2	103.8814	0.234	17	103.8814	0.234	17	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	N[5](P[5,5]N[5]O[5]2Cl)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|Cl<1>,1|N<2>,1|O<2>}	N[5](P[5,5]N[5]O[5]2Cl)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|Cl<1>,1|H<1>,1|N<2>,1|O<2>}	104.3310	0.000	1	104.1526	0.233	7	103.8814	0.234	17	103.8814	0.234	17	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	N[5](P[5,5]N[5]O[5]2Cl)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|Cl<1>,1|N<3>,1|O<2>}	N[5](P[5,5]N[5]O[5]2Cl)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|Cl<1>,1|H<1>,1|N<3>,1|O<2>}	104.1228	0.522	6	104.1526	0.233	7	103.8814	0.234	17	103.8814	0.234	17	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<2>}	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|N<3>,1|O<2>,2|H<1>}	104.0347	0.412	3	104.0347	0.170	3	103.8814	0.234	17	103.8814	0.234	17	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	N[5](P[5,5]N[5]O[5]2O)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|N<3>,2|O<2>}	N[5](P[5,5]N[5]O[5]2O)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|H<1>,1|N<3>,2|O<2>}	103.3940	0.033	2	103.3940	0.001	2	103.8814	0.234	17	103.8814	0.234	17	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:1:	5:4:1:	4:2:1:	N[5]-3:C[5]-3:C-4:H-1:	P[5,5]-5:C[5]-4:H-1:	C[5]-4:O[5]-2:O-1:	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CH3)(H)	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H)	C[5](C[5]N[5]CH)(O[5]P[5,5])(O)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CH3)(H){1|H<1>,1|N<3>,1|O<2>}	N[5](P[5,5]N[5]O[5]2H)(C[5]C[5]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]N[5]CH)(O[5]P[5,5])(O){1|N<3>,1|O<2>,2|H<1>}	103.1730	0.000	1	103.1730	0.000	1	103.8814	0.234	17	103.8814	0.234	17	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:2:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:H-1:	C[5]-3:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H)	C[5](C[5]C[6a]C[5])(C[5]N[5]CO)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H){1|O<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[5]N[5]CO)(O){1|H<1>,3|C<3>}	102.1580	0.000	1	102.1580	0.000	1	101.8273	0.082	3	101.8273	0.082	3	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:2:	3:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:H-1:	C[5]-3:C[5]-4:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H)	C[5](C[5]C[6a]C[5])(C[5]N[5]CO)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H){1|O<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[5]N[5]CO)(O){1|H<1>,3|C<3>}	101.6620	0.011	2	101.6620	0.000	2	101.8273	0.082	3	101.8273	0.082	3	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:2:	3:4:3:	3:4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CO)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CO)(O){1|H<1>,3|C<3>}	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1	101.8080	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:2:	4:3:2:	4:3:2:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC)	C[5](C[5]N[5]CO)(C[5]C[5]H)(OC)	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH){1|H<1>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC){1|H<1>,1|O<2>}	C[5](C[5]N[5]CO)(C[5]C[5]H)(OC){1|O<1>,1|O<2>}	98.4361	0.000	1	98.4361	0.000	1	98.4361	0.000	1	98.4361	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:3:	4:3:2:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO)	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO){1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH){1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|O<1>,1|O<2>}	100.5310	0.000	1	100.5310	0.000	1	100.5310	0.000	1	100.5310	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(CH3)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(CH3){1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	100.3370	0.000	1	100.3370	0.000	1	100.8895	0.611	2	100.8895	0.611	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CH3)2{1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	101.4420	0.000	1	101.4420	0.000	1	100.8895	0.611	2	100.8895	0.611	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:H-1:	N[5,5]-3:C[5]-4:O-1:	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CH3)2	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O)	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O){1|C<4>,2|C<3>,2|H<1>}	104.1325	0.556	2	104.1325	0.310	2	104.1325	0.310	2	104.1325	0.310	2	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3){1|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|C<3>,2|H<1>}	102.8850	0.000	1	102.8850	0.000	1	102.8850	0.000	1	102.8850	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:2:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:O-2:	N[5,5]-3:C[5]-4:O-1:	C[5](C[5]N[5,5]O)(N[5]C[5,5]O)(CH3)2	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O)	C[5](C[5]N[5,5]O)(N[5]C[5,5]O)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	98.5291	0.000	1	98.5291	0.000	1	98.5291	0.000	1	98.5291	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:S-4:	N[5,5]-3:C[5]-4:O-1:	C[5](C[5]N[5,5]O)(N[5]C[5,5]S)(CH3)2	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O)	C[5](C[5]N[5,5]O)(N[5]C[5,5]S)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	101.4240	0.000	1	101.4240	0.000	1	101.4240	0.000	1	102.7313	0.760	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|H<1>,2|C<3>,2|C<4>}	103.1830	0.000	1	103.1830	0.000	1	103.1670	0.000	3	102.7313	0.760	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCCH)	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCCH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|C<4>,2|C<3>,2|H<1>}	103.1730	0.000	1	103.1730	0.000	1	103.1670	0.000	3	102.7313	0.760	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:4:	3:4:1:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:	N[5]-3:C[5]-4:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCHH)	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)2{1|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCHH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|C<4>,2|C<3>,2|H<1>}	103.1450	0.000	1	103.1450	0.000	1	103.1670	0.000	3	102.7313	0.760	4	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:4:	4:3:2:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:Se-2:	C[5](C[5]N[5]Se)(N[5]C[5]C)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]CC)(CH3)	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a])	C[5](C[5]N[5]Se)(N[5]C[5]C)(CH3)2{1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CC)(CH3){1|Se<2>,1|O<1>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a]){3|C<4>}	100.3870	0.000	1	100.3870	0.000	1	100.3870	0.000	1	100.3870	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC){1|S<4>,2|H<1>}	100.2080	0.065	2	100.2080	0.004	2	100.4593	0.192	3	100.4593	0.192	3	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	3:3:4:4:	4:4:4:	4:4:3:	C[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(CH3)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC)	C[5](C[5]C[5]C)(N[5]C[5]S)(CH3)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC){1|S<4>,2|H<1>}	100.9620	0.000	1	100.9620	0.000	1	100.4593	0.192	3	100.4593	0.192	3	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-2:O-1:	C[5](C[5]C[5,6a]C[5]O)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[5]2H)(C[5]N[5]N)(CH3)	C[5](C[5]C[5]N[5]H)(N[5]C[5])(O)	C[5](C[5]C[5,6a]C[5]O)(C[5]N[5]O)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|N<3>}	N[5](C[5]C[5]2H)(C[5]N[5]N)(CH3){1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]N[5]H)(N[5]C[5])(O){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	100.8740	0.000	1	100.8740	0.000	1	100.8740	0.000	1	100.8740	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-3:N-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,5]C[6a])(C[5]C[5]N)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]2H)	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]C)(NC[6a]H)	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,5]C[6a])(C[5]C[5]N)(H){1|N<3>,1|O<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]2H){1|O<1>,2|N<3>,3|H<1>,7|C<3>}	C[5](C[5]C[5]N[5]H)(C[5]C[5,5]C)(NC[6a]H){1|H<1>,5|C<3>}	101.8270	0.000	1	101.8270	0.000	1	101.8270	0.000	1	101.8270	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	5:SP3_SP2_SP3	C[5]	N[5]	C[5]	4:3:3:1:	4:4:4:	4:3:1:	C[6]-4:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[6]C[6]2H)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CCHH)	C[5](C[5]C[6]N[5]H)(N[5]C[6a]C[5])(O)	C[5](C[6]C[6]2H)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<3>,2|C<4>,6|H<1>}	N[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CCHH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5](C[5]C[6]N[5]H)(N[5]C[6a]C[5])(O){2|C<3>,3|C<4>,3|H<1>}	104.4120	0.000	1	104.4120	0.000	1	104.4120	0.000	1	104.4120	0.000	1	102.7127	2.092	262	102.8982	2.895	576
474	542	818	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:1:	4:4:3:	4:2:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:O[5,6]-2:O-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]O[5,6]O)(N[5,6]C[5,6]C)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(O[5,6]C[5,5,6])(O)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]O[5,6]O)(N[5,6]C[5,6]C)(H){3|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(O[5,6]C[5,5,6])(O){1|C<3>,1|C<4>,3|H<1>}	103.2853	0.578	3	103.2853	0.334	3	103.2853	0.334	3	104.6914	4.101	5	104.6914	4.101	5	107.6348	8.603	13
474	542	818	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:1:	4:4:3:	4:2:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:S[5,6]-2:O-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]S[5,6]O)(N[5,6]C[5,6]C)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(S[5,6]C[5,5,6])(O)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]S[5,6]O)(N[5,6]C[5,6]C)(H){3|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|S<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(S[5,6]C[5,5,6])(O){1|C<3>,1|C<4>,3|H<1>}	106.8005	0.954	2	106.8005	0.910	2	106.8005	0.910	2	104.6914	4.101	5	104.6914	4.101	5	107.6348	8.603	13
474	542	818	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:3:3:	3:4:3:	C[5,6]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(H)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6]C[6]C)	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(H){1|C<4>,1|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6]C[6]C){1|O<2>,3|H<1>,4|C<3>}	111.3700	0.000	1	111.3700	0.000	1	110.9050	1.098	3	110.9050	1.098	3	109.4744	2.349	8	107.6348	8.603	13
474	542	818	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	4:3:3:	3:4:3:	C[5,6]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(H)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6]C[6]H)	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(H){1|H<1>,1|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6]C[6]H){1|O<2>,3|H<1>,4|C<3>}	110.6725	1.368	2	110.6725	1.872	2	110.9050	1.098	3	110.9050	1.098	3	109.4744	2.349	8	107.6348	8.603	13
474	542	818	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:3:	4:3:3:	4:3:3:	C[5,6]-3:N[5,6]-3:C[5]-4:C[6a]-3:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(C[6a]C[6a]2)	N[5,6](C[5,6]C[5,6]C[6a]C[5])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	C[5,6](C[5,6]N[5,6]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(C[6a]C[6a]2){1|O<1>,3|H<1>,7|C<3>}	N[5,6](C[5,6]C[5,6]C[6a]C[5])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,7|C<3>}	C[5,6](C[5,6]N[5,6]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H){1|O<2>,3|H<1>,6|C<3>}	107.9700	0.164	3	107.9700	0.027	3	107.9700	0.027	3	107.9700	0.027	3	109.4744	2.349	8	107.6348	8.603	13
474	542	818	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:4:	4:3:3:	3:4:3:	C[5,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3)	N[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]C)(C[6]C[6]C)	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3){1|C<4>,1|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]C)(C[6]C[6]C){1|O<2>,3|H<1>,4|C<3>}	110.3720	0.000	1	110.3720	0.000	1	109.5850	1.239	2	109.5850	1.239	2	109.4744	2.349	8	107.6348	8.603	13
474	542	818	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[5,6]	3:3:4:4:	4:3:3:	3:4:3:	C[5,6]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3)	N[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]C)(C[6]C[6]H)	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(CH3){1|H<1>,1|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,5|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[5]C)(C[6]C[6]H){1|O<2>,3|H<1>,4|C<3>}	108.7980	0.000	1	108.7980	0.000	1	109.5850	1.239	2	109.5850	1.239	2	109.4744	2.349	8	107.6348	8.603	13
474	542	818	6:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	C[5,6]	3:4:3:4:	4:4:4:	4:2:2:	N[5,5,6]-3:C[5,5]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:	C[3x5,6]-4:N[5,6]-2:N-2:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]N)(C[5]C[5]HH)	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH)	C[5,6](C[3x5,6]N[5,5,6]C[5,5]C[5])(N[5,6]C[5,5,6])(NC)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]N)(C[5]C[5]HH){1|C<3>,6|H<1>}	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH){2|N<2>,7|H<1>}	C[5,6](C[3x5,6]N[5,5,6]C[5,5]C[5])(N[5,6]C[5,5,6])(NC){3|C<4>,5|H<1>}	107.4130	0.000	1	107.4130	0.000	1	107.4130	0.000	1	107.4130	0.000	1	107.6335	0.097	2	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	C[5,6]	3:4:3:4:	4:4:4:	4:3:2:	N[5,5,6]-3:C[5,5]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,6]-4:C[5]-4:	C[3x5,6]-4:N[5,6]-3:N-2:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]N)(C[5]C[5]HH)	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH)	C[5,6](C[3x5,6]N[5,5,6]C[5,5]C[5])(N[5,6]C[5,5,6]H)(NC)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]N)(C[5]C[5]HH){1|C<3>,7|H<1>}	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH){1|N<2>,1|N<3>,7|H<1>}	C[5,6](C[3x5,6]N[5,5,6]C[5,5]C[5])(N[5,6]C[5,5,6]H)(NC){3|C<4>,5|H<1>}	107.8540	0.000	1	107.8540	0.000	1	107.8540	0.000	1	107.8540	0.000	1	107.6335	0.097	2	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6,6]	N[5,6,6]	C[5,6,6]	3:3:4:4:	4:4:4:	4:4:3:	C[5,6,6]-3:N[5,6,6]-3:C[6,6]-4:C[5,5,6]-4:	C[5,5,6,6]-4:C[5,3x6]-4:C[6]-4:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,5,6,6](C[5,6,6]C[5,6,6]C[6])(N[5,6,6]C[5,3x6]C[6])(C[6,6]C[6,6]C[6]H)(C[5,5,6]C[5,6]2H)	N[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[6,6])(C[5,3x6]C[3x6]C[5,6]H)(C[6]C[6]CH)	C[5,6,6](C[5,5,6,6]C[5,5,6]N[5,6,6]C[6,6])(C[5,6,6]C[3x6]C[5,6]O)(C[6]C[6]C)	C[5,5,6,6](C[5,6,6]C[5,6,6]C[6])(N[5,6,6]C[5,3x6]C[6])(C[6,6]C[6,6]C[6]H)(C[5,5,6]C[5,6]2H){1|C<3>,1|O<2>,6|C<4>,9|H<1>}	N[5,6,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[6,6])(C[5,3x6]C[3x6]C[5,6]H)(C[6]C[6]CH){1|C<3>,5|C<4>,7|H<1>}	C[5,6,6](C[5,5,6,6]C[5,5,6]N[5,6,6]C[6,6])(C[5,6,6]C[3x6]C[5,6]O)(C[6]C[6]C){1|O<2>,6|C<4>,6|H<1>}	108.2827	0.237	3	108.2827	0.056	3	108.2827	0.056	3	108.2827	0.056	3	108.2827	0.056	3	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5,6]	3:3:4:4:	4:3:3:	4:3:3:	C[5,6]-3:N[5,6]-3:C[5,5]-4:C-4:	C[5,5,6]-4:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5]-3:C[6]-3:	C[5,5,6](C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[5,5]C[5]2O)(CH3)	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5]C[6a]C[5])(C[6]C[6]H)	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[5]C[5]C)(C[6]C[6]H)	C[5,5,6](C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[5,5]C[5]2O)(CH3){2|H<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5]C[6a]C[5])(C[6]C[6]H){1|H<1>,1|O<2>,6|C<3>}	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[5]C[5]C)(C[6]C[6]H){1|H<1>,1|O<2>,4|C<3>}	107.2690	0.000	1	107.2690	0.000	1	107.2690	0.000	1	107.2690	0.000	1	106.1803	8.631	9	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:1:	4:2:3:	4:3:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]O[5,6]C)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(COO)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]O[5,6]C)(H){2|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(COO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H){1|C<3>,1|O<2>,3|H<1>}	104.8360	0.000	1	104.8360	0.000	1	104.8360	0.000	1	104.8360	0.000	1	106.1803	8.631	9	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:1:	4:3:1:	4:3:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]H)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(H)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]H)(H){1|O<1>,2|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H){1|C<3>,4|H<1>}	107.4310	0.000	1	107.4310	0.000	1	107.4310	0.000	1	107.4310	0.000	1	106.1803	8.631	9	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:1:	4:4:2:	4:3:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]O)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]O)(H){1|C<3>,3|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H){1|C<4>,1|O<2>,3|H<1>}	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	106.1803	8.631	9	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:1:	4:4:4:	4:3:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]C)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]C)(H){1|C<3>,3|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6]C[5,5,6]H)(H){2|C<4>,3|H<1>}	109.1430	0.396	2	109.1430	0.157	2	109.1430	0.157	2	109.1430	0.157	2	106.1803	8.631	9	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:4:	4:2:3:	4:3:4:	C[5,5]-4:C[5,6]-3:N[5,6]-3:C-4:	C[5,5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:C[5,6]-3:C-4:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3)	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(O[5,6]C[5,5,6])(CNO)	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[5,6]C[5,5,6]C)(CH3)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3){2|C<4>}	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(O[5,6]C[5,5,6])(CNO){1|C<3>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[5,6]C[5,5,6]C)(CH3){1|C<3>,1|O<2>,3|C<4>}	103.9785	0.194	2	103.9785	0.038	2	103.9785	0.038	2	103.9785	0.038	2	106.1803	8.631	9	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[5,6]	4:3:3:4:	4:4:1:	4:2:1:	C[5,5]-4:C[5,6]-3:N[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:O[5,6]-2:O-1:	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]O)(N[5,6]C[5,6]H)(CH3)	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H)	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(O[5,6]C[5,5,6])(O)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]O[5,6]O)(N[5,6]C[5,6]H)(CH3){3|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(H){1|O<1>,2|H<1>,2|O<2>}	C[5,6](C[5,5,6]C[5,5]N[5,6]C)(O[5,6]C[5,5,6])(O){1|C<4>,1|O<2>,3|H<1>}	100.8060	0.000	1	100.8060	0.000	1	100.8060	0.000	1	100.8060	0.000	1	106.1803	8.631	9	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[5,6,6]	3:4:3:4:	4:4:4:	4:4:2:	C[5,6,6]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5,6,6]-4:N[5]-2:	C[5,6,6](C[5,6,6]C[5,6,6]N[5])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(CH3)	N[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)	C[5,6,6](C[5,6,6]C[5,6]N[5,6]C)(C[5,6,6]C[5,6a]C[6]2)(N[5]C[5,6a])	C[5,6,6](C[5,6,6]C[5,6,6]N[5])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(CH3){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6,6]C[5,6,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>}	C[5,6,6](C[5,6,6]C[5,6]N[5,6]C)(C[5,6,6]C[5,6a]C[6]2)(N[5]C[5,6a]){3|C<3>,4|C<4>,4|H<1>}	107.7335	0.093	2	107.7335	0.009	2	107.7335	0.009	2	107.7335	0.009	2	107.7335	0.009	2	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[5,6]	3:3:1:1:	4:4:4:	4:4:3:	N[5,5,6]-3:C[5,6]-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:	C[5,5,6,6]-4:C[5,6]-4:C-3:	C[5,6](N[5,5,6]C[5,5,6]C[5,6])(C[5,6]C[5,5,6,6]C)(H)2	N[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6]HH)2	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH)	C[5,6](N[5,5,6]C[5,5,6]C[5,6])(C[5,6]C[5,5,6,6]C)(H)2{1|C<3>,2|C<4>,3|H<1>}	N[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6]HH)2{3|C<3>,4|H<1>}	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6]C[6])(C[5,6]N[5,5,6]HH)(CCH){2|C<3>,2|C<4>,3|H<1>}	105.5850	0.000	1	105.5850	0.000	1	105.5850	0.000	1	105.5850	0.000	1	105.5850	0.000	1	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5,6]	3:3:4:1:	3:4:4:	4:3:4:	N[5,6]-3:C[5,6]-3:C[5]-4:H-1:	N[5,5,6]-3:C[5,5]-4:C[5,6]-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6](N[5,6]N[5,5,6]C[5,5])(C[5,6]C[5]C[6])(C[5]C[5]HH)(H)	N[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[5]H)	C[5,6](C[5,6]N[5,6]C[5]H)(C[6]C[5,6]H)(C[5]C[5]HH)	C[5,6](N[5,6]N[5,5,6]C[5,5])(C[5,6]C[5]C[6])(C[5]C[5]HH)(H){1|C<3>,3|C<4>,6|H<1>}	N[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[5,6]C[5,6]C[5]H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>,5|C<3>}	C[5,6](C[5,6]N[5,6]C[5]H)(C[6]C[5,6]H)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	107.1910	0.000	1	107.1910	0.000	1	107.1910	0.000	1	107.1910	0.000	1	107.5335	0.235	2	106.9398	4.715	19
474	542	818	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[5,6]	4:3:3:1:	4:4:4:	4:4:2:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[5,6]-4:N[5]-2:	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]N[5])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[5,5]C[5,6]H)(C[5]C[5,5]CH)(C[6]C[6]HH)	C[5,6](C[5,6]C[5,5]N[5,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5])	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]N[5])(N[5,6]C[5]C[6])(H){2|O<2>,4|H<1>,5|C<4>}	N[5,6](C[5,6]C[5,5]C[5,6]H)(C[5]C[5,5]CH)(C[6]C[6]HH){1|C<4>,1|N<2>,2|O<2>,4|H<1>}	C[5,6](C[5,6]C[5,5]N[5,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5]){1|O<2>,3|C<4>,5|H<1>}	107.8760	0.000	1	107.8760	0.000	1	107.8760	0.000	1	107.8760	0.000	1	107.5335	0.235	2	106.9398	4.715	19