930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	3:4:2:3:	3:4:1:	C[5,5,6]-4:N-3:O-1:	C[5,6,6a]-3:C[5,6]-4:O[5,5]-2:C-3:	C-3:C-4:H-1:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CNO)	N(CC[5,5,6]O)(CCCH)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NCH)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CNO){1|F<1>,2|C<3>,3|H<1>}	N(CC[5,5,6]O)(CCCH)(H)	117.2980	0.000	1	117.2980	0.000	1	117.2980	0.000	1	117.2980	0.000	1	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	3:4:3:3:	3:4:1:	C[5,5,6]-4:N-3:O-1:	N[5,5]-3:C[5,6]-4:C[5,6]-3:C-3:	C-3:C-4:H-1:	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	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(CC[5,5,6]O)(CCHH)(H)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	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(CC[5,5,6]O)(CCHH)(H)	115.0960	0.000	1	115.0960	0.000	1	115.0960	0.000	1	115.0960	0.000	1	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	4:4:2:3:	3:3:1:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	N[5]-3:C-3:H-1:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NN[5]H)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO)	N(N[5]C[5,5]C[5])(CC[5,5,6]O)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NN[5]H)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO){1|C<4>,1|O<1>,2|H<1>}	N(N[5]C[5,5]C[5])(CC[5,5,6]O)(H)	116.1710	0.000	1	116.1710	0.000	1	116.1710	0.000	1	116.1710	0.000	1	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	4:4:2:3:	3:4:1:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:H-1:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO)	N(CC[5,5,6]O)(CCCH)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CNO){1|C<4>,1|O<1>,2|H<1>}	N(CC[5,5,6]O)(CCCH)(H)	116.7150	0.000	1	116.7150	0.000	1	116.7150	0.000	1	116.7150	0.000	1	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:C-4:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CNO)	N(CC[5,5,6]O)(CC[6a]CH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NCH)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CNO){5|H<1>}	N(CC[5,5,6]O)(CC[6a]CH)(H)	117.4380	0.000	1	117.4380	0.000	1	117.4380	0.000	1	116.7050	0.489	7	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5,5,6]-4:N-3:O-1:	C[5,6]-4:C[5,6]-4:N[5,5]-3:C-3:	C-3:C-4:H-1:	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]H)(N[5,5]C[5]2)(CNO)	N(CC[5,5,6]O)(CCHH)(H)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]H)(N[5,5]C[5]2)(CNO){1|S<4>,2|C<3>,8|H<1>}	N(CC[5,5,6]O)(CCHH)(H)	116.5704	0.759	5	116.5704	0.575	5	116.5828	0.461	6	116.7050	0.489	7	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5,5,6]-4:N-3:O-1:	C[5,6]-4:C[5,6]-4:N[5,5]-3:C-3:	C-3:C-4:H-1:	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)2(N[5,5]C[5]2)(CNO)	N(CC[5,5,6]O)(CCHH)(H)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)2(N[5,5]C[5]2)(CNO){2|C<2>,2|C<3>,8|H<1>}	N(CC[5,5,6]O)(CCHH)(H)	116.6450	0.000	1	116.6450	0.000	1	116.5828	0.461	6	116.7050	0.489	7	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	4:4:3:3:	3:4:4:	C[5,5,6]-4:N-3:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:C-4:C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CNO)	N(CC[5,5,6]O)(CCCH)2	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]N)(CNO){5|H<1>}	N(CC[5,5,6]O)(CCCH)2	122.3170	0.000	1	122.3170	0.000	1	122.3170	0.000	1	122.3170	0.000	1	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5,6]	N	4:3:1:	4:4:4:3:	3:1:1:	C[5,5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:C-3:	C-3:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(NHH)(O)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CNO)	N(CC[5,5,6]O)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(NHH)(O)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(CNO){1|C<3>,2|C<4>,3|H<1>}	N(CC[5,5,6]O)(H)2	117.9940	0.000	1	117.9940	0.000	1	117.9940	0.000	1	117.9940	0.000	1	117.1174	3.092	13	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5]	N	4:3:1:	3:3:4:3:	3:4:1:	C[5,5]-4:N-3:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:H-1:	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO)	N(CC[5,5]O)(CC3)(H)	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO){1|O<1>,3|C<3>,3|H<1>}	N(CC[5,5]O)(CC3)(H)	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	117.4067	0.227	4	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5]	N	4:3:1:	4:3:3:3:	3:3:4:	C[5,5]-4:N-3:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO)	N(C[6a]C[6a]2)(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO){2|C<3>,4|H<1>}	N(C[6a]C[6a]2)(CC[5,5]O)(CH3)	117.9870	0.000	1	117.9870	0.000	1	117.9870	0.000	1	117.9870	0.000	1	117.4067	0.227	4	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,5]	N	4:3:1:	4:3:3:3:	3:4:1:	C[5,5]-4:N-3:O-1:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5,5]C[5,5]C[5]2)(NCH)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]N)(C[5]N[5]S)(CNO)	N(CC[5,5]O)(CH3)(H)	C(C[5,5]C[5,5]C[5]2)(NCH)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]N)(C[5]N[5]S)(CNO){1|N<2>,1|S<1>,2|C<4>}	N(CC[5,5]O)(CH3)(H)	117.0350	0.202	2	117.0350	0.041	2	117.0350	0.041	2	117.0350	0.041	2	117.4067	0.227	4	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	3:3:3:3:	4:3:1:	C[5,6]-4:N-3:O-1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	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(C[6]C[6]2H)(CC[5,6]O)(H)	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	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(C[6]C[6]2H)(CC[5,6]O)(H)	115.9180	0.000	1	115.9180	0.000	1	115.9180	0.000	1	115.9180	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	3:3:4:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,6a]-3:N[5,6]-3:C[6]-4:C-3:	C-3:C-4:H-1:	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO)	N(CC[5,6]O)(CC3)(H)	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO){1|O<1>,3|H<1>,4|C<3>}	N(CC[5,6]O)(CC3)(H)	117.1530	0.000	1	117.1530	0.000	1	117.1530	0.000	1	117.1530	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	3:4:3:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,6a]-3:C[5,6]-4:N[6]-3:C-3:	C-3:C-4:H-1:	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO)	N(CC[5,6]O)(CC3)(H)	C(C[5,6]C[5,6a]C[5,6]N[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]C)(N[6]C[6]C)(CNO){1|H<1>,1|O<1>,4|C<3>}	N(CC[5,6]O)(CC3)(H)	116.5230	0.000	1	116.5230	0.000	1	116.5230	0.000	1	116.5230	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:2:3:3:	3:3:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:O[5]-2:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,6]C[6]O[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(CNO)	N(C[6a]C[6a]N[6a])(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[6]O[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(CNO){3|C<3>,3|H<1>}	N(C[6a]C[6a]N[6a])(CC[5,6]O)(H)	117.3670	0.000	1	117.3670	0.000	1	117.3670	0.000	1	117.3670	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:N[5,5,6]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H)	N(CC[5,6]O)(CC3)(H)	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H){1|C<3>,2|C<4>,4|H<1>}	N(CC[5,6]O)(CC3)(H)	114.8190	0.000	1	114.8190	0.000	1	114.8190	0.000	1	114.8190	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:3:4:3:	4:3:1:	C[5,6]-4:N-3:O-1:	C[5]-4:N[5,6]-3:C[6]-4:C-3:	C-4:C-3:H-1:	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5]C[6a]O[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5]C[6a]O[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO){1|O<1>,2|H<1>,4|C<3>}	N(CC[6a]CH)(CC[5,6]O)(H)	116.2608	0.611	4	116.2608	0.373	4	116.2608	0.373	4	116.2608	0.373	4	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5,6]C[5,5,6]2H)(NHH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H)	N(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]2H)(NHH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	N(CC[5,6]O)(H)2	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	115.9915	0.137	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CNO)(H)	N(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(NHH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]HH)(CNO)(H){1|O<1>,5|C<3>}	N(CC[5,6]O)(H)2	116.2530	0.000	1	116.2530	0.000	1	116.2530	0.000	1	115.9915	0.137	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:1:	3:2:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:N-2:H-1:	C(C[5,6]C[5,5,6]2H)(NHN)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H)	N(CC[5,6]O)(NC[5,6])(H)	C(C[5,6]C[5,5,6]2H)(NHN)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N(CC[5,6]O)(NC[5,6])(H)	117.2696	0.112	8	117.2696	0.013	8	117.2696	0.013	8	117.2696	0.013	8	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CNO)(H)	N(C[6a]C[6a]2)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(CNO)(H){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	N(C[6a]C[6a]2)(CC[5,6]O)(H)	114.1800	0.000	1	114.1800	0.000	1	114.7533	1.530	3	114.7533	1.530	3	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:1:	3:3:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]2H)(NC[6a]H)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N(C[6a]C[6a]2)(CC[5,6]O)(H)	115.0400	1.602	2	115.0400	2.567	2	114.7533	1.530	3	114.7533	1.530	3	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:1:	3:4:4:	C[5,6]-4:N-3:S-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(S)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNS)(H)	N(CC[5,6]S)(CH3)2	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(S)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNS)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	N(CC[5,6]S)(CH3)2	116.9410	0.666	2	116.9410	0.444	2	116.9410	0.444	2	116.9410	0.444	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CNO)(H)	N(C[6]C[6,6a]2H)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6]H)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CNO)(H){1|C<3>,4|H<1>}	N(C[6]C[6,6a]2H)(CC[5,6]O)(H)	112.8580	0.000	1	112.8580	0.000	1	112.8580	0.000	1	112.8580	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:3:	3:3:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(CNO)	N(C[6a]C[6a]2)(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(NC[6a]H)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(CNO){1|C<4>,2|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[5,6]O)(H)	115.5610	0.000	1	115.5610	0.000	1	115.5610	0.000	1	116.3435	1.225	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:3:	3:3:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[6]-4:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,6]C[6]N[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(CNO)	N(C[6a]C[6a]2)(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[6]N[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(CNO){1|H<1>,1|O<1>,2|C<4>}	N(C[6a]C[6a]2)(CC[5,6]O)(H)	117.1260	0.000	1	117.1260	0.000	1	117.1260	0.000	1	116.3435	1.225	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[5,6]C[5,5,6]C[5,6]N)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH)	N(CC[5,6]O)(CCCH)(H)	C(C[5,6]C[5,5,6]C[5,6]N)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH){1|C<3>,4|H<1>}	N(CC[5,6]O)(CCCH)(H)	117.8000	0.000	1	117.8000	0.000	1	117.8000	0.000	1	116.5650	3.050	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:S-3:C-3:	C-3:C-4:H-1:	C(C[5,6]C[5,5,6]C[5,6]S)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(SC[6a]O)(CNO)	N(CC[5,6]O)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]S)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(SC[6a]O)(CNO){1|C<3>,4|H<1>}	N(CC[5,6]O)(CCHH)(H)	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	116.5650	3.050	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:3:3:	4:3:1:	C[5,6]-4:N-3:O-1:	C[5,5,6]-4:C[5,6]-4:N[5]-3:C-3:	C-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(N[5]C[5]2)(CNO)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(N[5]C[5]2)(CNO){2|O<1>,3|C<3>,4|H<1>}	N(CC[6a]CH)(CC[5,6]O)(H)	115.3500	0.000	1	115.3500	0.000	1	115.3500	0.000	1	115.3500	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:H-1:	C(C[5,6]C[5,6]2C[5])(NCH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]O[5,6]C[5]H)(C[5]C[5]CH)(CNO)	N(CC[5,6]O)(CCHH)(H)	C(C[5,6]C[5,6]2C[5])(NCH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5,6]O[5,6]C[5]H)(C[5]C[5]CH)(CNO){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N(CC[5,6]O)(CCHH)(H)	118.3170	0.000	1	118.3170	0.000	1	118.3170	0.000	1	117.7151	0.537	10	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(CNO)	N(CC[5,6]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(CNO){4|H<1>,6|C<4>}	N(CC[5,6]O)(CCHH)(H)	118.0390	0.000	1	118.0390	0.000	1	117.6482	0.554	9	117.7151	0.537	10	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO)	N(CC[5,6]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO){2|C<4>,2|H<1>}	N(CC[5,6]O)(CCHH)(H)	117.6390	0.261	3	117.6390	0.068	3	117.6482	0.554	9	117.7151	0.537	10	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO)	N(CC[5,6]O)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO){2|C<4>,2|H<1>}	N(CC[5,6]O)(CH3)(H)	117.5756	1.015	5	117.5756	1.030	5	117.6482	0.554	9	117.7151	0.537	10	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:1:	4:4:4:3:	4:3:1:	C[5,6]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO)	N(CC[6a]HH)(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CNO){2|C<4>,2|H<1>}	N(CC[6a]HH)(CC[5,6]O)(H)	118.1160	0.189	3	118.1160	0.036	3	118.1160	0.036	3	118.1160	0.036	3	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:2:	4:4:3:1:	3:4:4:	C[5,6]-4:N-3:O-2:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(OPd)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNO)(H)	N(CC[5,6]O)(CH3)2	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(OPd)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNO)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	N(CC[5,6]O)(CH3)2	120.0670	0.000	1	120.0670	0.000	1	120.0670	0.000	1	118.9165	2.647	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:2:	4:4:3:1:	3:4:4:	C[5,6]-4:N-3:S-2:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(SPd)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNS)(H)	N(CC[5,6]S)(CH3)2	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(SPd)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNS)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	N(CC[5,6]S)(CH3)2	117.7660	0.000	1	117.7660	0.000	1	117.7660	0.000	1	118.9165	2.647	2	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:3:	4:4:3:1:	3:3:1:	C[5,6]-4:N-3:N-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]H)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CNN)(H)	N(C[6a]C[6a]2)(CC[5,6]N)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]H)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CNN)(H){1|C<4>,2|C<3>,5|H<1>}	N(C[6a]C[6a]2)(CC[5,6]N)(H)	119.9790	0.000	1	119.9790	0.000	1	119.9790	0.000	1	119.9790	0.000	1	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:3:	4:4:3:1:	3:4:1:	C[5,6]-4:N-3:N-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(NCH)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CNN)(H)	N(CC[5,6]N)(CC3)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NCH)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CNN)(H){1|C<4>,3|C<3>,4|H<1>}	N(CC[5,6]N)(CC3)(H)	119.9483	1.429	4	119.9483	2.041	4	120.4192	2.640	5	120.4192	2.640	5	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5,6]	N	4:3:3:	4:4:3:1:	3:4:1:	C[5,6]-4:N-3:N-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]H)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CNN)(H)	N(CC[5,6]N)(CC3)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]H)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(CNN)(H){1|C<4>,2|C<3>,5|H<1>}	N(CC[5,6]N)(CC3)(H)	122.3030	0.000	1	122.3030	0.000	1	120.4192	2.640	5	120.4192	2.640	5	117.2654	3.091	51	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:2:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-3:O[5]-2:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CNO)(H){1|O<1>,3|C<3>}	N(CC[5]O)(CC3)(H)	117.3050	0.000	1	117.3050	0.000	1	117.3050	0.000	1	117.3050	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:2:3:2:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-3:O[5]-2:C-3:O-2:	C-3:C-4:H-1:	C(C[5]C[5]O[5]O)(NCH)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CNO)(OH)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]O[5]O)(NCH)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CNO)(OH){2|C<3>}	N(CC[5]O)(CCHH)(H)	116.1710	0.000	1	116.1710	0.000	1	116.1710	0.000	1	116.1710	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:2:3:3:	3:3:1:	C[5]-4:N-3:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]S[5]2C)(NC[6a]H)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]S[5]2C)(NC[6a]H)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.6230	0.000	1	116.6230	0.000	1	116.6230	0.000	1	116.6230	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:2:3:3:	3:3:4:	C[5]-4:N-3:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C[6a]-3:C-3:C-4:	C(C[5]S[5]2C)(NC[6a]C)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(C[5]S[5]2C)(NC[6a]C)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(CH3)	118.4945	0.378	2	118.4945	0.143	2	118.4945	0.143	2	118.4945	0.143	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5,6a]N[5,6a]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CNO)(H){1|H<1>,1|O<1>,4|C<3>}	N(CC[5]O)(CC3)(H)	112.5400	0.000	1	112.5400	0.000	1	112.5400	0.000	1	112.5400	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:2:	3:3:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6a]2O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5,6a]2O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a,6a]C[5a,6a])2(CNO)(OO){6|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.4450	0.000	1	114.4450	0.000	1	114.4450	0.000	1	114.1825	0.138	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:2:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-3:C-3:C-2:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CNO)(CN)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CNO)(CN){2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	113.9200	0.000	1	113.9200	0.000	1	113.9200	0.000	1	114.1825	0.138	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:2:	3:4:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C-3:C-4:H-1:	C(C[5]C[5,6a]N[5]O)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH)	N(CC[5]O)(CC3)(H)	C(C[5]C[5,6a]N[5]O)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH){1|H<1>,1|N<2>,2|C<3>}	N(CC[5]O)(CC3)(H)	114.6570	2.104	2	114.6570	4.428	2	114.6570	4.428	2	114.6570	4.428	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:2:	3:4:2:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-3:C-3:O-2:	C-3:C-4:O-2:	C(C[5]C[5]2O)(NCO)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO)(OH)	N(CC[5]O)(CH3)(OC)	C(C[5]C[5]2O)(NCO)(O)	C[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CNO)(OH){1|H<1>,2|C<4>}	N(CC[5]O)(CH3)(OC)	117.6680	0.000	1	117.6680	0.000	1	117.6680	0.000	1	117.6680	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:2:	4:3:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:N[5]-3:C-3:C-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]N[5]C)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5,6a]N[5]C)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC){1|H<1>,2|C<3>,2|O<1>}	N(CC[6a]HH)(CC[5]O)(H)	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.7640	0.000	1	115.7640	0.000	1	115.7640	0.000	1	115.7640	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-3:N[4]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[4]C[4]2)(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[5,6a]C[5]N[4])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[4]C[4]2)(CNO){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N(CC[5]O)(CC3)(H)	118.0320	0.000	1	118.0320	0.000	1	118.0320	0.000	1	116.1007	2.833	3	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2C)(NCH)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CCH)(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]2C)(NCH)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CCH)(CNO){2|C<3>}	N(CC[5]O)(CC3)(H)	114.9480	0.000	1	114.9480	0.000	1	114.9480	0.000	1	116.1007	2.833	3	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	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(CC[5]O)(CC3)(H)	115.3220	0.000	1	115.3220	0.000	1	115.3220	0.000	1	116.1007	2.833	3	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-3:N[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	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(C[6]C[6]2H)(CC[5]O)(H)	115.8480	0.000	1	115.8480	0.000	1	115.8480	0.000	1	115.6465	0.081	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:3:3:	4:3:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[6a]C[5]N[5])(NC[6]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[6a]C[5]N[5])(NC[6]H)(O)	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(C[6]C[6]2H)(CC[5]O)(H)	115.4450	0.000	1	115.4450	0.000	1	115.4450	0.000	1	115.6465	0.081	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	3:1:1:	C[5]-4:N-3:O-1:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C-3:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	N(CC[5]O)(H)2	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){1|O<1>,4|C<3>,4|H<1>}	N(CC[5]O)(H)2	115.9460	0.000	1	115.9460	0.000	1	115.9460	0.000	1	115.9460	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]C)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CH3)(CNO){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.2180	0.000	1	115.2180	0.000	1	115.2180	0.000	1	114.9523	1.147	7	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO){1|C<3>,1|C<4>}	N(C[6a]C[6a]2)(CC[5]O)(H)	113.6510	0.003	2	113.6510	0.000	2	113.6510	0.000	2	114.9523	1.147	7	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	3:3:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO){1|C<4>,3|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.5365	0.828	4	115.5365	0.686	4	115.5365	0.686	4	114.9523	1.147	7	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:C-4:H-1:	C(C[5]C[5,6a]C[6a]C[5])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){4|C<3>,5|H<1>}	N(CC[5]O)(CCCH)(H)	117.2340	0.000	1	117.2340	0.000	1	117.2340	0.000	1	117.9320	0.974	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO)	N(CC[5]O)(CH3)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO){1|C<4>,1|O<1>}	N(CC[5]O)(CH3)(H)	118.6300	0.000	1	118.6300	0.000	1	118.6300	0.000	1	117.9320	0.974	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<3>,1|C<4>}	N(CC[6a]HH)(CC[5]O)(H)	116.8240	0.000	1	116.8240	0.000	1	116.8240	0.000	1	116.8240	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:3:4:3:	4:3:4:	C[5]-4:N-3:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-4:C-3:C-4:	C(C[5]C[5]N[5]C)(NCC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO)	N(CC[6a]HH)(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(NCC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<4>,1|O<1>}	N(CC[6a]HH)(CC[5]O)(CH3)	120.1730	0.000	1	120.1730	0.000	1	120.1730	0.000	1	120.1730	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:2:3:	3:3:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:S[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[6a]C[5]S[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[6a]C[5]S[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO){2|C<3>,2|H<1>,2|N<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.0820	0.387	2	116.0820	0.150	2	116.0820	0.150	2	116.0820	0.150	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H){2|C<3>,4|H<1>}	N(CC[5]O)(H)2	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:1:	3:3:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	N(CC[5]O)(CNN)(H)	113.7110	0.223	3	113.7110	0.050	3	113.7110	0.050	3	114.0730	0.557	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:1:	3:3:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){1|C<3>,1|N<3>,4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.1590	0.000	1	115.1590	0.000	1	115.1590	0.000	1	114.0730	0.557	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]2)(C[5]C[6a]O[5]H)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5,6a]C[5]H)(NCH)(O)	C[5](C[5,6a]C[5,6a]2)(C[5]C[6a]O[5]H)(CNO)(H){5|C<3>}	N(CC[5]O)(CCHH)(H)	115.7100	0.000	1	115.7100	0.000	1	115.7100	0.000	1	115.8950	0.068	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H){2|C<3>,4|H<1>}	N(CC[5]O)(CC3)(H)	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1	115.8950	0.068	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:1:	4:3:1:	C[5]-4:N-3:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]N[5,6]C[5]H)(NCH)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CNO)(H)	N(CC[6a]CH)(CC[5]O)(H)	C(C[5]N[5,6]C[5]H)(NCH)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CNO)(H){1|O<1>,2|C<4>,3|H<1>}	N(CC[6a]CH)(CC[5]O)(H)	114.2270	0.000	1	114.2270	0.000	1	114.2270	0.000	1	114.2270	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:2:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-3:C[5]-4:C-3:C-2:	C-3:H-1:H-1:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CNO)(CN)	N(CC[5]O)(H)2	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CNO)(CN){4|C<3>}	N(CC[5]O)(H)2	116.0470	0.112	2	116.0470	0.012	2	116.0470	0.012	2	116.0470	0.012	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:2:	3:3:1:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]O)(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(CNO)(OH){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	3:1:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N(CC[5]O)(H)2	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|O<1>,2|C<3>,4|H<1>}	N(CC[5]O)(H)2	116.8940	0.000	1	117.0770	0.506	4	117.0770	0.506	4	117.0770	0.506	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	3:1:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N(CC[5]O)(H)2	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	N(CC[5]O)(H)2	117.1380	0.858	3	117.0770	0.506	4	117.0770	0.506	4	117.0770	0.506	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	3:3:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[6a]C[5]2)(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[6a]C[5]2)(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CNO){2|C<3>,2|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.5440	0.000	1	115.5440	0.000	1	115.5440	0.000	1	116.3660	1.462	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	3:3:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[6a]C[5]N[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[6a]C[5]N[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.2550	0.000	1	116.2550	0.000	1	116.2550	0.000	1	116.3660	1.462	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	3:3:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2{2|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.8325	1.807	2	116.8325	3.264	2	116.8325	3.264	2	116.3660	1.462	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|C<3>,1|N<2>,1|O<1>,3|H<1>}	N(CC[5]O)(CC3)(H)	118.7190	0.000	1	118.7190	0.000	1	118.7190	0.000	1	118.7190	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	4:3:1:	C[5]-4:N-3:O-1:	N[5,6]-3:C[5]-4:C-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]N[5,6]C[5]C)(NC[6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]N[5,6]C[5]C)(NC[6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO){1|C<3>,1|N<2>,4|H<1>}	N(C[6]C[6]2H)(CC[5]O)(H)	116.4110	0.000	1	116.4110	0.000	1	116.4110	0.000	1	116.7200	0.911	5	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:3:3:	4:3:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2	N(CC[6a]CH)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2{2|H<1>,4|C<3>}	N(CC[6a]CH)(CC[5]O)(H)	116.7973	1.084	4	116.7973	1.175	4	116.7973	1.175	4	116.7200	0.911	5	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:4:3:	3:1:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:H-1:H-1:	C(C[5]C[6a]C[5]2)(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO)	N(CC[5]O)(H)2	C(C[5]C[6a]C[5]2)(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO){2|C<3>,6|H<1>}	N(CC[5]O)(H)2	116.7740	0.000	1	116.7740	0.000	1	116.7740	0.000	1	116.7740	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:4:3:	3:4:1:	C[5]-4:N-3:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO){2|C<3>,4|H<1>}	N(CC[5]O)(CCHH)(H)	116.2720	0.000	1	116.2720	0.000	1	116.2720	0.000	1	116.2720	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	3:4:4:3:	4:3:1:	C[5]-4:N-3:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO)	N(CC[6a]CH)(CC[5]O)(H)	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CNO){3|C<3>,5|H<1>}	N(CC[6a]CH)(CC[5]O)(H)	118.1070	0.000	1	118.1070	0.000	1	118.1070	0.000	1	118.1070	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H){4|H<1>}	N(CC[5]O)(H)2	117.6390	0.000	1	117.6390	0.000	1	116.1949	2.732	23	116.1949	2.732	23	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H){2|O<2>}	N(CC[5]O)(H)2	116.4896	0.702	8	116.4896	0.493	8	116.1949	2.732	23	116.1949	2.732	23	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]O[5]H)(NHH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H){1|C<3>,1|H<1>}	N(CC[5]O)(H)2	115.9234	2.016	14	115.9234	4.066	14	116.1949	2.732	23	116.1949	2.732	23	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CNO)(H){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.7580	0.000	1	114.7580	0.000	1	114.7580	0.000	1	114.5142	4.804	19	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H){2|C<3>,4|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5]O)(H)	115.9370	0.000	1	115.9370	0.000	1	113.8303	1.158	9	114.5142	4.804	19	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NC[6a]H)(O)	C[5](C[5]O[5]CH)(O[5]B[5,5])(CNO)(H){2|O<2>}	N(C[6a]C[6a]2)(CC[5]O)(H)	113.5670	0.781	8	113.5670	0.611	8	113.8303	1.158	9	114.5142	4.804	19	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:C-3:H-1:	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(CNO)(H)	N(CC[5]O)(CNO)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(CNO)(H){1|C<2>,1|C<3>,1|N<3>,1|S<2>}	N(CC[5]O)(CNO)(H)	114.3610	0.000	1	114.3610	0.000	1	115.1710	8.632	9	114.5142	4.804	19	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:C-3:H-1:	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H)	N(CC[5]O)(CNO)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H){1|C<2>,1|N<3>,2|C<3>}	N(CC[5]O)(CNO)(H)	114.5987	2.674	7	114.5987	7.153	7	115.1710	8.632	9	114.5142	4.804	19	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:C-3:H-1:	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H)	N(CC[5]O)(CN[6]O)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H){1|C<2>,1|N<3>,2|C<3>}	N(CC[5]O)(CN[6]O)(H)	119.9870	0.000	1	119.9870	0.000	1	115.1710	8.632	9	114.5142	4.804	19	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:4:1:	C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:O-1:	C(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHN)(H)	N(CC[5]H)(CCCH)(O)	C(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CHN)(H){2|C<4>}	N(CC[5]H)(CCCH)(O)	119.2840	0.000	1	119.2840	0.000	1	119.2840	0.000	1	116.1397	3.049	6	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H){1|C<4>}	N(CC[5]O)(CCCH)(H)	115.1697	1.063	3	115.1697	1.129	3	115.1697	1.129	3	116.1397	3.049	6	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H){1|C<3>,1|H<1>,1|O<1>}	N(CC[5]O)(CC3)(H)	115.6690	0.000	1	115.6690	0.000	1	116.0225	0.250	2	116.1397	3.049	6	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H)	N(CC[5]O)(CH3)(H)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CNO)(H){1|O<2>,2|H<1>,3|C<3>}	N(CC[5]O)(CH3)(H)	116.3760	0.000	1	116.3760	0.000	1	116.0225	0.250	2	116.1397	3.049	6	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:4:2:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:O-2:	C(C[5]C[5]O[5]H)(NCO)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H)	N(CC[5]O)(CH3)(OC)	C(C[5]C[5]O[5]H)(NCO)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CNO)(H){2|C<4>}	N(CC[5]O)(CH3)(OC)	117.1480	0.000	1	117.1480	0.000	1	117.1480	0.000	1	117.1480	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	4:3:1:	C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C-4:C-3:O-1:	C(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CHN)(H)	N(CC[6a]HH)(CC[5]H)(O)	C(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CHN)(H){2|C<4>}	N(CC[6a]HH)(CC[5]H)(O)	120.7640	0.000	1	120.7640	0.000	1	120.7640	0.000	1	116.4820	5.250	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H)	N(CC[5a]CH)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5])(CNO)(H){1|C<4>}	N(CC[5a]CH)(CC[5]O)(H)	114.9422	1.341	5	114.9422	1.798	5	114.9422	1.798	5	116.4820	5.250	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CNO)(H){1|C<4>,1|O<2>,2|H<1>}	N(CC[5]HH)(CC[5]O)(H)	117.6210	0.604	3	117.6210	0.364	3	117.6210	0.364	3	116.4820	5.250	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:2:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:C-2:	C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(NHH)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CNO)(CN)	N(CC[5]O)(H)2	C(C[5]C[5]O[5]C)(NHH)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CNO)(CN){1|C<4>,3|C<3>}	N(CC[5]O)(H)2	116.8380	0.000	1	116.8380	0.000	1	116.8380	0.000	1	116.8380	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:3:2:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-3:N-2:	C-3:C-4:H-1:	C(C[5]C[5]O[5]N)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CNO)(NN)	N(CC[5]O)(CH3)(H)	C(C[5]C[5]O[5]N)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CNO)(NN){1|C<4>,1|O<2>,2|H<1>}	N(CC[5]O)(CH3)(H)	117.2120	0.000	1	117.2120	0.000	1	117.2120	0.000	1	117.2120	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:4:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:S[5]-2:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]S[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]S[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO){1|S<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.2460	0.000	1	114.2460	0.000	1	114.2460	0.000	1	114.2460	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:4:3:	3:4:2:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:C-4:O-2:	C(C[5]C[5]O[5]C)(NCO)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO)	N(CC[5]O)(CH3)(OC)	C(C[5]C[5]O[5]C)(NCO)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(CNO){1|C<3>,2|O<1>}	N(CC[5]O)(CH3)(OC)	116.9220	0.000	1	116.9220	0.000	1	116.9220	0.000	1	116.9220	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:2:4:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CH3)(CNO){1|O<2>,3|H<1>}	N(CC[6a]HH)(CC[5]O)(H)	116.2190	0.000	1	116.2190	0.000	1	116.2190	0.000	1	116.2190	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:2:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:O-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(ON[6])(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(ON[6])(CNO){2|C<3>}	N(CC[5]O)(CC3)(H)	113.8650	0.000	1	113.8650	0.000	1	113.8650	0.000	1	113.8650	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H){4|H<1>}	N(CC[5]O)(H)2	114.5450	0.000	1	114.5450	0.000	1	114.5450	0.000	1	113.5995	1.788	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:1:1:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	N(CC[5]S)(H)2	C(C[5]C[5]N[5]H)(NHH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	N(CC[5]S)(H)2	112.6540	0.000	1	112.6540	0.000	1	112.6540	0.000	1	113.5995	1.788	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHN)(H)	N(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHN)(H){2|C<4>}	N(C[6a]C[6a]2)(CC[5]H)(O)	118.4280	0.000	1	118.4280	0.000	1	119.4897	1.071	3	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHN)(H)	N(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHN)(H){2|C<4>}	N(C[6a]C[6a]2)(CC[5]H)(O)	120.0205	0.672	2	120.0205	0.452	2	119.4897	1.071	3	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CNN)(H)	114.2280	0.755	4	114.2280	0.571	4	114.2280	0.571	4	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:N-3:H-1:	C(C[5]C[5]N[5]H)(NHN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(NCH)(H)	C(C[5]C[5]N[5]H)(NHN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(NCH)(H)	114.7350	0.000	1	114.7350	0.000	1	114.7350	0.000	1	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[5a]C[5a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[5a]C[5a]2)(CC[5]O)(H)	116.7520	0.000	1	116.7520	0.000	1	115.3982	3.084	5	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	115.7700	2.677	2	115.7700	7.167	2	115.3982	3.084	5	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[5a]N[5a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[5a]N[5a]2)(CC[5]O)(H)	114.3495	0.928	2	114.3495	0.862	2	115.3982	3.084	5	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6]C[6]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[6]C[6]2)(CC[5]O)(H)	116.3340	1.777	8	116.3340	3.158	8	116.3340	3.158	8	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.7830	0.000	1	116.7830	0.000	1	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.6300	0.000	1	114.8332	2.967	46	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<1>,2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.1560	0.596	3	114.8332	2.967	46	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.0385	1.025	2	114.8332	2.967	46	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.6789	1.773	40	114.8332	2.967	46	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]N[6a])(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[6a]C[6a]N[6a])(CC[5]O)(H)	114.4934	2.535	11	114.4934	6.428	11	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>,2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.3200	0.000	1	114.8143	2.280	4	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.9790	1.805	3	114.8143	2.280	4	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N(C[6a]C[6a]N[6a])(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>}	N(C[6a]C[6a]N[6a])(CC[5]O)(H)	113.6270	1.930	2	113.6270	3.726	2	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.3402	1.054	4	114.3402	1.110	4	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H){1|H<1>,1|O<2>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.7470	0.508	2	116.7470	0.258	2	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	113.3890	0.000	1	113.3890	0.000	1	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){3|C<3>,3|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5]O)(H)	114.3290	0.000	1	114.3290	0.000	1	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H){1|O<1>,2|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5]O)(H)	115.4480	0.000	1	115.4480	0.000	1	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CNO)(H){1|Mo<6>,1|C<4>,1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.4460	0.000	1	114.4460	0.000	1	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CNO)(H){2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.4440	0.000	1	114.4440	0.000	1	114.7728	3.121	75	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:1:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	N(C[6a]C[6a]2)(CC[5]S)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	N(C[6a]C[6a]2)(CC[5]S)(H)	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	115.0461	3.672	97	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:3:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2H)(NC[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)2(CC[5]O)	C(C[5]C[5]2H)(NC[6a]2)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H){1|S<3>,2|C<3>,2|H<1>}	N(C[6a]C[6a]2)2(CC[5]O)	116.9496	0.545	5	116.9496	0.297	5	116.9496	0.297	5	116.9496	0.297	5	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:4:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(CNO)(H){4|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(CH3)	118.8425	0.340	2	118.8425	0.116	2	118.9027	0.614	4	117.2241	3.555	8	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:4:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(C[5]C[5]2H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)(H){1|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(CH3)	118.9630	1.308	2	118.9630	1.711	2	118.9027	0.614	4	117.2241	3.555	8	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:4:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	115.5840	0.492	3	115.5455	0.167	4	115.5455	0.167	4	117.2241	3.555	8	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:3:4:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	115.4300	0.000	1	115.5455	0.167	4	115.5455	0.167	4	117.2241	3.555	8	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5,5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N(CC[5]O)(CC3)(H)	114.5940	0.000	1	114.5940	0.000	1	115.3460	1.131	2	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5,5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(CNO)(H){2|C<4>,3|C<3>,4|H<1>}	N(CC[5]O)(CC3)(H)	116.0980	0.000	1	116.0980	0.000	1	115.3460	1.131	2	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5,6,6]-4:N[5,5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(CNO)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N(CC[5]O)(CC3)(H)	116.9040	0.000	1	116.9040	0.000	1	116.9040	0.000	1	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(H){1|N<3>,2|H<1>}	N(CC[5]O)(CC3)(H)	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,1|N<3>,2|H<1>}	N(CC[5]O)(CCHH)(H)	115.1210	0.000	1	115.1210	0.000	1	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H)	N(CC[5]O)(CH3)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H){1|C<4>,1|H<1>}	N(CC[5]O)(CH3)(H)	115.3740	0.000	1	115.3740	0.000	1	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,1|H<1>,1|O<1>}	N(CC[5]O)(CC3)(H)	113.2700	0.000	2	114.6577	2.309	19	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CC3)(H)	114.8209	1.526	17	114.6577	2.309	19	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,3|H<1>}	N(CC[5]O)(CCCH)(H)	117.4870	0.000	1	116.7255	3.734	36	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(H)	116.7037	1.956	35	116.7255	3.734	36	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N(CC[5]O)(CCHH)(H)	114.6200	1.186	6	115.6028	2.335	24	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CCHH)(H)	115.9304	1.514	18	115.6028	2.335	24	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCHN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CCHN)(H)	117.2140	0.000	1	117.2140	0.000	1	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CH3)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CH3)(H)	117.0445	1.471	4	117.0445	2.165	4	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>,2|H<1>}	N(CC[5]O)(CCCH)(H)	117.0115	0.104	2	117.0115	0.011	2	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(H)	115.4910	0.000	1	115.4910	0.000	1	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(H)	119.6620	0.000	1	119.6620	0.000	1	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N(CC[5]O)(CCHH)(H)	118.1650	0.000	1	118.1650	0.000	1	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H){1|H<1>}	N(CC[5]O)(CCHH)(H)	115.5770	0.000	1	115.5770	0.000	1	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){2|C<3>,4|H<1>}	N(CC[5]O)(CCCH)(H)	115.6220	0.882	8	115.6220	0.778	8	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H){2|H<1>}	N(CC[5]O)(CC3)(H)	114.0655	0.438	2	114.0655	0.192	2	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H){2|C<4>,2|H<1>}	N(CC[5]O)(CCCH)(H)	115.2645	0.354	2	115.2645	0.126	2	115.9377	3.224	104	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:1:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	N(CC[5]S)(CC3)(H)	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	N(CC[5]S)(CC3)(H)	112.7240	0.197	2	112.7240	0.039	2	112.7240	0.039	2	115.8596	3.291	110	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:2:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:N-2:	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CH3)(NC)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CNO)(H){1|O<1>}	N(CC[5]O)(CH3)(NC)	115.2460	0.000	1	115.2460	0.000	1	115.4513	0.350	4	115.4513	0.350	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:2:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:N-2:	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H)	N(CC[5]O)(CH3)(NC)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>}	N(CC[5]O)(CH3)(NC)	115.5197	0.705	3	115.5197	0.498	3	115.4513	0.350	4	115.4513	0.350	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:3:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:N-3:	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCCH)(NHH)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(NHH)	117.0340	0.000	1	117.0340	0.000	1	117.0340	0.000	1	117.0340	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:4:	C[5]-4:N-3:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[5]C[5,5]N[5]H)(NCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CNO)(H)	N(CC[5]O)(CH3)2	C(C[5]C[5,5]N[5]H)(NCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CNO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N(CC[5]O)(CH3)2	118.2780	0.000	1	118.2780	0.000	1	118.2780	0.000	1	119.3900	1.750	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:4:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(CCCH)(CH3)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(CH3)	118.0655	1.077	2	118.0655	1.160	2	119.5290	1.801	8	119.3900	1.750	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:4:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N(CC[5]O)(CSiHH)(CH3)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N(CC[5]O)(CSiHH)(CH3)	120.0330	1.197	5	120.0330	1.432	5	119.5290	1.801	8	119.3900	1.750	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:4:4:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N(CC[5]O)(CSiHH)2	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N(CC[5]O)(CSiHH)2	119.9360	0.000	1	119.9360	0.000	1	119.5290	1.801	8	119.3900	1.750	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N(CC[6a]HH)(CC[5]O)(H)	117.4170	0.000	1	117.4170	0.000	1	115.3550	3.190	3	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[6a]C[5])(CNO)(H)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[6a]C[5])(CNO)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N(CC[6a]HH)(CC[5]O)(H)	114.3240	0.052	2	114.3240	0.003	2	115.3550	3.190	3	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[5]C[5,6]N[5]H)(NC[6]H)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CNO)(H)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5,6]N[5]H)(NC[6]H)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CNO)(H){1|H<1>,1|N<3>,2|O<1>,2|O<2>,4|C<3>}	N(C[6]C[6]2H)(CC[5]O)(H)	115.0690	0.000	1	115.0690	0.000	1	115.0690	0.000	1	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CNO)(H){1|H<1>,1|O<1>,2|C<3>}	N(CC[6a]HH)(CC[5]O)(H)	114.7270	0.000	1	114.7270	0.000	1	114.7270	0.000	1	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]CH)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]CH)(CC[5]O)(H)	117.5173	0.636	3	117.5173	0.404	3	116.6789	3.746	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[6]CC)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[6]CC)(CC[5]O)(H)	116.2720	0.000	1	116.2720	0.000	1	116.6789	3.746	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[6]HH)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[6]HH)(CC[5]O)(H)	115.7160	0.000	1	115.7160	0.000	1	116.6789	3.746	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[6a]CH)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N(CC[6a]CH)(CC[5]O)(H)	116.7555	0.446	2	116.8223	5.672	10	116.6789	3.746	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[6a]CH)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[6a]CH)(CC[5]O)(H)	116.8390	2.695	8	116.8223	5.672	10	116.6789	3.746	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N(CC[5a]HH)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>}	N(CC[5a]HH)(CC[5]O)(H)	114.5700	0.000	1	114.5700	0.000	1	116.6789	3.746	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H)	N(CC[6a]CH)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H){1|O<1>}	N(CC[6a]CH)(CC[5]O)(H)	116.2090	0.000	1	116.2090	0.000	1	116.6789	3.746	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[3]-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[3]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[3]C[3]2C)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[3]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[3]C[3]2C)(CC[5]O)(H)	116.5316	1.912	17	116.5316	3.657	17	116.5316	3.657	17	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[4]-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[4]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[4]C[4]2C)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[4]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[4]C[4]2C)(CC[5]O)(H)	115.9557	2.657	3	115.9557	7.060	3	115.9557	7.060	3	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[5]C[5]2C)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	116.7220	2.430	3	116.7220	5.907	3	116.7220	5.907	3	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6]C[6]2C)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[6]C[6]2C)(CC[5]O)(H)	118.5163	1.162	3	118.5163	1.350	3	116.2818	6.804	6	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N(C[6]C[6]2H)(CC[5]O)(H)	114.2540	1.052	2	114.0473	0.682	3	116.2818	6.804	6	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(C[6]C[6]2H)(CC[5]O)(H)	113.6340	0.000	1	114.0473	0.682	3	116.2818	6.804	6	116.3954	3.904	51	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:4:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-4:C-3:C-4:	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	N(CC[6a]HH)(CC[5]O)(CCHH)	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N(CC[6a]HH)(CC[5]O)(CCHH)	118.0060	0.000	1	117.8060	0.080	2	117.8060	0.080	2	117.8060	0.080	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:4:	C[5]-4:N-3:O-1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C-4:C-3:C-4:	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	N(CC[6a]HH)(CC[5]O)(CCHH)	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|O<1>,3|C<4>,3|H<1>}	N(CC[6a]HH)(CC[5]O)(CCHH)	117.6060	0.000	1	117.8060	0.080	2	117.8060	0.080	2	117.8060	0.080	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:2:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:H-1:H-1:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN)	N(CC[5]O)(H)2	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN){2|C<3>}	N(CC[5]O)(H)2	117.5490	0.000	1	117.5490	0.000	1	117.5490	0.000	1	117.5490	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:2:	3:3:1:	C[5]-4:N-3:O-1:	C[5,6]-4:C[5]-3:C-3:C-2:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6]C[5]C)(NC[6a]H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]N)(CNO)(CN)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5,6]C[5]C)(NC[6a]H)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]N)(CNO)(CN){1|Si<4>,2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.1805	0.555	2	114.1805	0.308	2	114.1805	0.308	2	114.5587	0.583	3	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:2:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2O)(NC[6a]H)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)(OH)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2O)(NC[6a]H)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)(OH){2|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.3150	0.000	1	115.3150	0.000	1	115.3150	0.000	1	114.5587	0.583	3	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:2:	3:4:4:	C[5]-4:N-3:S-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:C-4:C-4:	C(C[5]C[5]2C)(NCC)(S)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CNS)(CN)	N(CC[5]S)(CCHH)2	C(C[5]C[5]2C)(NCC)(S)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CNS)(CN){1|C<4>,1|S<1>,2|C<3>}	N(CC[5]S)(CCHH)2	117.8650	0.000	1	117.8650	0.000	1	117.8650	0.000	1	117.8650	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CNO){2|H<1>,4|C<3>}	N(CC[5]O)(CC3)(H)	114.1820	0.000	1	114.1820	0.000	1	114.1820	0.000	1	116.1930	2.217	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){1|O<1>,2|H<1>}	N(CC[5]O)(CC3)(H)	117.3185	0.128	2	117.3185	0.016	2	117.3185	0.016	2	116.1930	2.217	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO)	N(CC[5]O)(CC3)(H)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO){1|O<1>,3|H<1>,7|C<3>}	N(CC[5]O)(CC3)(H)	115.9530	0.000	1	115.9530	0.000	1	115.9530	0.000	1	116.1930	2.217	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO){2|C<3>,4|H<1>}	N(CC[6a]HH)(CC[5]O)(H)	116.2510	0.000	1	116.2510	0.000	1	116.2510	0.000	1	117.5745	3.503	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:3:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[5]N[5]C)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){4|H<1>}	N(C[6]C[6]2H)(CC[5]O)(H)	118.8980	0.000	1	118.8980	0.000	1	118.8980	0.000	1	117.5745	3.503	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:4:3:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO){1|O<1>,2|H<1>}	N(CC[5]O)(H)2	117.9890	0.000	1	117.9890	0.000	1	117.9890	0.000	1	117.9890	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.6970	0.206	6	114.6970	0.042	6	114.7590	0.062	7	114.8783	0.756	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2C)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)(CNO){1|Cl<1>,1|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.1310	0.000	1	115.1310	0.000	1	114.7590	0.062	7	114.8783	0.756	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO){4|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	113.6790	0.000	1	113.6790	0.000	1	115.2960	5.229	2	114.8783	0.756	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:4:3:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO){6|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	116.9130	0.000	1	116.9130	0.000	1	115.2960	5.229	2	114.8783	0.756	9	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:4:3:	3:3:4:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C-3:C-4:	C(C[5]C[5]2C)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(C[5]C[5]2C)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)(CNO){4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(CH3)	118.7780	0.000	1	118.7780	0.000	1	118.7780	0.000	1	118.7780	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:3:4:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:H-1:	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	N(CC[5]O)(CCHH)(H)	C(C[5]C[6a]C[5]2)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){1|C<4>,1|F<1>,1|H<1>,1|O<1>,4|C<3>}	N(CC[5]O)(CCHH)(H)	114.1885	0.050	2	114.1885	0.003	2	114.1885	0.003	2	114.1885	0.003	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:2:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C-4:O[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]O[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO){1|O<1>,2|H<1>}	N(CC[5]O)(CCCH)(H)	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:2:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:S-2:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2S)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a])(CNO)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]2S)(NCH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a])(CNO){1|C<4>,1|O<1>,2|C<3>}	N(CC[6a]HH)(CC[5]O)(H)	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(NHH)(O)	C[5](C[5,6]C[6]2N[5])(C[5]C[5,6]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5,6]C[5]H)(NHH)(O)	C[5](C[5,6]C[6]2N[5])(C[5]C[5,6]HH)(CNO)(H){1|O<1>,4|C<4>,4|H<1>}	N(CC[5]O)(H)2	116.9760	0.000	1	116.9760	0.000	1	116.9760	0.000	1	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CNO)(H){2|H<1>,2|O<2>}	N(CC[5]O)(H)2	116.1395	0.903	2	116.1395	0.815	2	116.3714	2.990	8	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	N(CC[5]O)(H)2	114.7760	0.000	1	117.3985	13.755	2	116.3714	2.990	8	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	N(CC[5]O)(H)2	120.0210	0.000	1	117.3985	13.755	2	116.3714	2.990	8	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CNO)(H){4|H<1>}	N(CC[5]O)(H)2	115.8000	1.254	3	115.8000	1.573	3	116.3714	2.990	8	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]2H)(NHH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H){1|O<2>,2|C<4>}	N(CC[5]O)(H)2	116.4950	0.000	1	116.4950	0.000	1	116.3714	2.990	8	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){4|H<1>}	N(CC[5]O)(H)2	114.3867	0.346	3	114.3867	0.120	3	114.3867	0.120	3	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[5]PtH)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[5]PtH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	N(CC[5]O)(H)2	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	115.8724	2.617	13	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:2:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:N-2:H-1:	C(C[5]C[5]2H)(NHN)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(NC)(H)	C(C[5]C[5]2H)(NHN)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CNO)(H){1|C<3>,1|N<2>,1|O<1>,1|S<2>}	N(CC[5]O)(NC)(H)	115.7880	0.000	1	115.7880	0.000	1	115.7880	0.000	1	115.7880	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CNO)(H){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.5330	0.000	1	115.5330	0.000	1	115.3595	0.060	2	114.5035	1.230	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(NC[6a]H)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H){1|N<2>,3|C<3>,4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	115.1860	0.000	1	115.1860	0.000	1	115.3595	0.060	2	114.5035	1.230	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2H)(NC[6a]H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]2H)(NC[6a]H)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CNO)(H){1|C<3>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.2390	0.000	1	114.2390	0.000	1	114.2390	0.000	1	114.5035	1.230	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:S-3:H-1:	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	N(CC[5]O)(SCO)(H)	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){4|H<1>}	N(CC[5]O)(SCO)(H)	113.0560	0.000	1	113.0560	0.000	1	113.0560	0.000	1	114.5035	1.230	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:3:4:	C[5]-4:N-3:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[5]C[5,5]C[5]H)(NC[6a]C)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(NC[6a]C)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]C[5]HH)(CNO)(H){1|N<2>,3|C<3>,4|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(CH3)	119.6340	0.000	1	119.6340	0.000	1	119.6340	0.000	1	119.6340	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5,6]C[5]H)(NCH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5,6]C[5]H)(NCH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	N(CC[5]O)(CC3)(H)	115.3875	0.579	2	115.3875	0.335	2	115.3875	0.335	2	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	N(CC[5]O)(CCCH)(H)	116.4290	0.000	1	115.4187	0.804	3	115.6421	1.121	30	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(H)	114.9135	0.276	2	115.4187	0.804	3	115.6421	1.121	30	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(CC[5]O)(CC3)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	N(CC[5]O)(CC3)(H)	115.7081	0.839	17	115.7081	0.704	17	115.6421	1.121	30	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(H)	116.2776	1.018	5	116.2776	1.036	5	115.6421	1.121	30	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H)	N(CC[5]O)(CHHS)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(CNO)(H){1|O<1>,2|C<4>}	N(CC[5]O)(CHHS)(H)	113.1715	0.009	2	113.1715	0.000	2	115.6421	1.121	30	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(H){1|N<3>,3|H<1>}	N(CC[5]O)(CCCH)(H)	116.2290	0.581	2	116.2290	0.338	2	115.6421	1.121	30	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]Si[5]C[5]H)(C[5]C[5]CH)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]Si[5]C[5]H)(C[5]C[5]CH)(CNO)(H){1|C<3>,2|C<4>,2|H<1>}	N(CC[5]O)(CCHH)(H)	115.7800	0.000	1	115.7800	0.000	1	115.6421	1.121	30	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){4|H<1>}	N(CC[5]O)(CCCH)(H)	115.7960	0.559	3	115.7960	0.313	3	115.7960	0.313	3	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:N-3:O-1:	N[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[5]N[5,5]C[5]H)(NCH)(O)	C[5](N[5,5]C[5]3)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CCHH)(H)	C(C[5]N[5,5]C[5]H)(NCH)(O)	C[5](N[5,5]C[5]3)(C[5]C[5]HH)(CNO)(H){2|C<3>,8|H<1>}	N(CC[5]O)(CCHH)(H)	113.1990	0.000	1	113.1990	0.000	1	113.1990	0.000	1	115.5729	1.128	36	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:4:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CH3)2	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNO)(H){1|S<2>,3|H<1>}	N(CC[5]O)(CH3)2	119.6860	0.000	1	119.6860	0.000	1	119.6860	0.000	1	119.6860	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5,6]2H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(CNO)(H)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5,5,6]2H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(CNO)(H){1|O<2>,3|C<3>,4|C<4>,5|H<1>}	N(CC[6a]HH)(CC[5]O)(H)	115.0275	0.112	2	115.0275	0.013	2	115.0275	0.013	2	115.3624	0.840	16	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5,5]C[5a]H)(C[5]C[5]CH)(CNO)(H)	N(CC[6a]2H)(CC[5]O)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5,5]C[5a]H)(C[5]C[5]CH)(CNO)(H){2|C<3>,2|H<1>,2|N<2>}	N(CC[6a]2H)(CC[5]O)(H)	115.2585	0.110	2	115.2585	0.012	2	115.9040	1.464	4	115.3624	0.840	16	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CNO)(H)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CNO)(H){2|C<3>,2|H<1>}	N(CC[6a]HH)(CC[5]O)(H)	117.7140	0.000	1	117.7140	0.000	1	115.9040	1.464	4	115.3624	0.840	16	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CNO)(H)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]2H)(NCH)(O)	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CNO)(H){1|C<4>,2|H<1>}	N(CC[6a]HH)(CC[5]O)(H)	115.3850	0.000	1	115.3850	0.000	1	115.9040	1.464	4	115.3624	0.840	16	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(C[5]C[5]2H)(CC[5]O)(H)	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){2|C<4>,2|H<1>}	N(C[5]C[5]2H)(CC[5]O)(H)	115.3920	0.308	4	115.4618	0.124	9	115.4618	0.124	9	115.3624	0.840	16	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(C[5]C[5]2H)(CC[5]O)(H)	C(C[5]C[5]2H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	N(C[5]C[5]2H)(CC[5]O)(H)	115.5176	0.410	5	115.4618	0.124	9	115.4618	0.124	9	115.3624	0.840	16	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNS)(H)	N(CC[6a]CH)(CC[5]S)(H)	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNS)(H){4|H<1>}	N(CC[6a]CH)(CC[5]S)(H)	112.9710	0.000	1	112.9710	0.000	1	112.9710	0.000	1	115.3624	0.840	16	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:2:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:H-1:H-1:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN)	N(CC[5]O)(H)2	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN){1|C<4>,2|H<1>,3|C<3>}	N(CC[5]O)(H)2	118.7390	0.748	2	118.1197	1.431	3	117.7297	1.562	4	117.7297	1.562	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:2:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:H-1:H-1:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN)	N(CC[5]O)(H)2	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN){1|N<3>,3|C<3>}	N(CC[5]O)(H)2	116.8810	0.000	1	118.1197	1.431	3	117.7297	1.562	4	117.7297	1.562	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:2:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:H-1:H-1:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN)	N(CC[5]O)(H)2	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN){2|H<1>,3|C<3>}	N(CC[5]O)(H)2	116.5600	0.000	1	116.5600	0.000	1	117.7297	1.562	4	117.7297	1.562	4	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:2:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-2:	C-3:C-4:H-1:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NC)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NC){2|C<3>}	N(CC[5]O)(CCCH)(H)	117.8760	0.000	1	117.8760	0.000	1	117.8760	0.000	1	117.8760	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:2:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OC)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OC){1|C<4>,1|H<1>}	N(CC[5]HH)(CC[5]O)(H)	115.5260	0.000	1	115.5260	0.000	1	114.8590	0.890	2	114.8590	0.890	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:2:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OH)	N(CC[6a]HH)(CC[5]O)(H)	C(C[5]C[5]2O)(NCH)(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(CNO)(OH){1|C<4>,1|H<1>}	N(CC[6a]HH)(CC[5]O)(H)	114.1920	0.000	1	114.1920	0.000	1	114.8590	0.890	2	114.8590	0.890	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)2	N(CC[5]O)(H)2	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)2{2|C<3>}	N(CC[5]O)(H)2	116.5811	0.645	8	116.5811	0.416	8	116.5811	0.416	8	117.6996	50.349	10	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:H-1:H-1:	C(C[5]C[5]2N)(NHH)(O)	C[5](C[5]C[5]HH)2(CNO)(NHH)	N(CC[5]O)(H)2	C(C[5]C[5]2N)(NHH)(O)	C[5](C[5]C[5]HH)2(CNO)(NHH){4|H<1>}	N(CC[5]O)(H)2	122.1735	20.005	2	122.1735	400.190	2	122.1735	400.190	2	117.6996	50.349	10	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH){2|C<3>}	N(CC[5]O)(CCCH)(H)	116.4417	1.213	3	116.4417	1.472	3	116.4154	1.929	24	116.4154	1.929	24	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|O<2>}	N(CC[5]O)(CCCH)(H)	114.8614	0.917	5	115.0945	0.999	6	116.4154	1.929	24	116.4154	1.929	24	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){4|H<1>}	N(CC[5]O)(CCCH)(H)	116.2600	0.000	1	115.0945	0.999	6	116.4154	1.929	24	116.4154	1.929	24	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	3:4:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	N(CC[5]O)(CCCH)(H)	C(C[5]C[5]2N)(NCH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	N(CC[5]O)(CCCH)(H)	116.9385	1.250	15	116.9385	1.561	15	116.4154	1.929	24	116.4154	1.929	24	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C-3:H-1:	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	N(C[5]C[5]2C)(CC[5]O)(H)	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	117.2679	0.988	10	117.3733	1.311	15	117.3733	1.311	15	117.3733	1.311	15	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C-3:H-1:	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH)	N(C[5]C[5]2C)(CC[5]O)(H)	C(C[5]C[5]2N)(NC[5]H)(O)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	N(C[5]C[5]2C)(CC[5]O)(H)	117.5842	1.520	5	117.3733	1.311	15	117.3733	1.311	15	117.3733	1.311	15	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:4:3:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO)	N(CC[5]O)(H)2	C(C[5]C[5]2C)(NHH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(CNO){1|C<3>,3|H<1>}	N(CC[5]O)(H)2	118.4565	0.486	2	118.4565	0.236	2	118.4565	0.236	2	117.8617	1.179	3	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:1:	4:4:4:3:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO){4|H<1>}	N(CC[5]O)(H)2	116.6720	0.000	1	116.6720	0.000	1	116.6720	0.000	1	117.8617	1.179	3	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:2:	3:4:3:1:	3:1:1:	C[5]-4:N-3:N-2:	N[5]-3:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(NO)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CNN)(H)	N(CC[5]N)(H)2	C(C[5]C[5]N[5]H)(NHH)(NO)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CNN)(H){3|C<3>}	N(CC[5]N)(H)2	118.3220	0.000	1	118.3220	0.000	1	118.3220	0.000	1	118.3220	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:2:	4:4:3:1:	3:1:1:	C[5]-4:N-3:O-2:	N[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(OFe)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(NHH)(OFe)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CNO)(H){4|H<1>}	N(CC[5]O)(H)2	116.7700	1.723	2	116.7700	2.967	2	116.7700	2.967	2	116.7700	2.967	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:2:	4:4:3:1:	3:3:1:	C[5]-4:N-3:O-2:	C[5]-4:N[5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6a]H)(OCo)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]CO)(CNO)(H)	N(C[6a]C[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(OCo)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]CO)(CNO)(H){2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[5]O)(H)	114.3550	1.216	2	114.3550	1.479	2	114.3550	1.479	2	114.3550	1.479	2	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:3:	3:3:3:1:	3:1:1:	C[5]-4:C-3:N-3:	C[5]-3:N[5]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCH)(NHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H)	N(CC[5]C)(H)2	C(C[5]C[5]N[5]H)(CCH)(NHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H){3|H<1>}	N(CC[5]C)(H)2	115.1950	0.000	1	115.1950	0.000	1	115.1950	0.000	1	115.1950	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP2_SP3	C	C[5]	N	4:3:3:	3:3:3:2:	3:1:1:	C[5]-4:C-3:N-3:	C[5]-3:C[5]-3:C-3:O-2:	C-3:O-1:O-1:	C(C[5]C[5]2O)(CC[5a]H)(NOO)	C[5](C[5]C[5,6a]O)2(CCN)(OH)	N(CC[5]C)(O)2	C(C[5]C[5]2O)(CC[5a]H)(NOO)	C[5](C[5]C[5,6a]O)2(CCN)(OH){2|C<3>}	N(CC[5]C)(O)2	112.1120	0.000	1	112.1120	0.000	1	112.1120	0.000	1	112.1120	0.000	1	115.9353	4.231	577	116.0735	4.246	645
930	474	956	0:SP2_SP3_SP3	C	C[5]	N	4:3:1:	3:3:3:3:	3:4:2:	C[5]-4:N-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:C-4:O-2:	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CNO)	N(CC[5]O)(CH3)(OC)	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CNO){4|C<3>,4|H<1>}	N(CC[5]O)(CH3)(OC)	117.3570	0.000	1	117.3570	0.000	1	117.3570	0.000	1	117.3570	0.000	1	115.6106	2.147	5	115.6106	2.147	5
930	474	956	0:SP2_SP3_SP3	C	C[5]	N	4:3:1:	4:2:3:1:	3:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:S-3:H-1:	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]O[5]HH)(N[5]C[5])(CNO)(H)	N(CC[5]O)(SCO)(H)	C(C[5]C[5]N[5]H)(NHS)(O)	C[5](C[5]O[5]HH)(N[5]C[5])(CNO)(H){1|C<3>}	N(CC[5]O)(SCO)(H)	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	115.6106	2.147	5	115.6106	2.147	5
930	474	956	0:SP2_SP3_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	3:1:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N(CC[5]O)(H)2	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N(CC[5]O)(H)2	115.1240	0.000	1	115.1240	0.000	1	115.1240	0.000	1	115.1240	0.000	1	115.6106	2.147	5	115.6106	2.147	5
930	474	956	0:SP2_SP3_SP3	C	C[5]	N	4:3:1:	4:3:3:1:	4:3:1:	C[5]-4:N-3:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H)	N(C[6]C[6]2H)(CC[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N(C[6]C[6]2H)(CC[5]O)(H)	113.5330	0.000	1	113.5330	0.000	1	113.5330	0.000	1	113.5330	0.000	1	115.6106	2.147	5	115.6106	2.147	5
930	474	956	0:SP2_SP3_SP3	C	C[5]	N	4:3:1:	4:4:3:1:	3:4:2:	C[5]-4:N-3:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:O-2:	C(C[5]C[5]2H)(NCO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H)	N(CC[5]O)(CH3)(OC)	C(C[5]C[5]2H)(NCO)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)(H){2|H<1>}	N(CC[5]O)(CH3)(OC)	116.5900	0.000	1	116.5900	0.000	1	116.5900	0.000	1	116.5900	0.000	1	115.6106	2.147	5	115.6106	2.147	5
930	474	977	0:SP2_SP-NON_SP3	C	C[5,6]	S	4:3:1:	4:4:3:1:	3:	C[5,6]-4:N-3:S-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(S)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNS)(H)	S(CC[5,6]N)	C(C[5,6]C[5,5,6]C[5,6]H)(NCC)(S)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(CNS)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	S(CC[5,6]N)	121.7895	0.404	2	121.7895	0.163	2	121.7895	0.163	2	121.7895	0.163	2	121.7895	0.163	2	120.6352	5.140	10
930	474	977	0:SP2_SP-NON_SP3	C	C[5]	S	4:1:1:	3:4:3:1:	3:	C[5]-4:O-1:S-1:	C[5,6]-3:C[5]-4:C-3:H-1:	C-3:	C(C[5]C[5,6]C[5]H)(O)(S)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(COS)(H)	S(CC[5]O)	C(C[5]C[5,6]C[5]H)(O)(S)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(COS)(H){2|H<1>,3|C<4>}	S(CC[5]O)	117.5165	1.018	2	117.5165	1.035	2	117.5165	1.035	2	117.5165	1.035	2	120.3466	6.109	8	120.6352	5.140	10
930	474	977	0:SP2_SP-NON_SP3	C	C[5]	S	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	S(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	S(CC[5]N)	121.2845	1.315	2	121.2845	1.728	2	122.0482	2.725	4	122.0482	2.725	4	120.3466	6.109	8	120.6352	5.140	10
930	474	977	0:SP2_SP-NON_SP3	C	C[5]	S	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NC[6a]H)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	S(CC[5]N)	C(C[5]C[5]N[5]H)(NC[6a]H)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	S(CC[5]N)	124.2460	0.000	1	124.2460	0.000	1	122.0482	2.725	4	122.0482	2.725	4	120.3466	6.109	8	120.6352	5.140	10
930	474	977	0:SP2_SP-NON_SP3	C	C[5]	S	4:3:1:	4:3:3:1:	3:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NHH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	S(CC[5]N)	C(C[5]C[5]N[5]H)(NHH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	S(CC[5]N)	121.3780	0.000	1	121.3780	0.000	1	122.0482	2.725	4	122.0482	2.725	4	120.3466	6.109	8	120.6352	5.140	10
930	474	977	0:SP2_SP-NON_SP3	C	C[5]	S	4:3:1:	4:3:3:2:	3:	C[5]-4:N-3:S-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:	C(C[5]C[5]2C)(NCC)(S)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CNS)(CN)	S(CC[5]N)	C(C[5]C[5]2C)(NCC)(S)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CNS)(CN){1|C<4>,1|S<1>,2|C<3>}	S(CC[5]N)	118.1460	0.000	1	118.1460	0.000	1	118.1460	0.000	1	118.1460	0.000	1	120.3466	6.109	8	120.6352	5.140	10
930	474	977	0:SP2_SP-NON_SP3	C	C[5]	S	4:3:1:	4:4:3:1:	3:	C[5]-4:N-3:S-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNS)(H)	S(CC[5]N)	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CNS)(H){4|H<1>}	S(CC[5]N)	121.4010	0.000	1	121.4010	0.000	1	121.4010	0.000	1	121.4010	0.000	1	120.3466	6.109	8	120.6352	5.140	10
930	474	983	0:SP2_SP1_SP3	C	C[5,5,6]	C	4:2:1:	4:4:2:3:	3:1:	C[5,5,6]-4:C-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO)	C(CC[5,5,6]O)(H)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH)(O)	C[5,5,6](C[5,5,6]O[5,6]2C)(C[5,6]C[5,6,6]CO)(O[5,6]C[5,6,6])(CCO){3|C<4>}	C(CC[5,5,6]O)(H)	118.1910	0.000	1	118.1910	0.000	1	118.1910	0.000	1	118.1910	0.000	1	119.8365	5.415	2	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5,5,6]	C	4:4:2:	3:4:2:3:	3:3:	C[5,5,6]-4:C-4:C-2:	C[5,6,6a]-3:C[5,5,6]-4:O[5,5]-2:C-3:	C-3:C-3:	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CCC)	C(CC[5,5,6]C)(CHH)	C(C[5,5,6]C[5,6,6a]C[5,5,6]O[5,5])(CH3)(CC)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(CCC){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(CC[5,5,6]C)(CHH)	121.4820	0.000	1	121.4820	0.000	1	121.4820	0.000	1	121.4820	0.000	1	119.8365	5.415	2	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5,5]	C	4:3:2:	4:4:3:2:	3:2:	C[5,5]-4:C-3:C-2:	C[5,5,6]-4:Ga[5,5,6]-4:C-3:C-2:	C-3:C-2:	C(C[5,5]Ga[5,5,6]C[5,5,6]C)(CGaSi)(CC)	C[5,5](C[5,5,6]Ga[5,6]2Si)(Ga[5,5,6]I[5,6]2I)(CCC)(CC)	C(CC[5,5]C)(CSi)	C(C[5,5]Ga[5,5,6]C[5,5,6]C)(CGaSi)(CC)	C[5,5](C[5,5,6]Ga[5,6]2Si)(Ga[5,5,6]I[5,6]2I)(CCC)(CC){3|I<1>}	C(CC[5,5]C)(CSi)	111.9530	0.000	2	111.9530	0.000	2	111.9530	0.000	2	111.9530	0.000	2	111.9530	0.000	2	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5,6]	C	4:2:1:	3:3:3:3:	3:3:	C[5,6]-4:C-2:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C-3:C-3:	C(C[5,6]C[5a,6]N[5,6]C[5])(CC)(H)	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)	C(CC[5,6]H)(CHH)	C(C[5,6]C[5a,6]N[5,6]C[5])(CC)(H)	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>}	C(CC[5,6]H)(CHH)	122.9420	0.000	1	122.9420	0.000	1	122.9420	0.000	1	122.9420	0.000	1	125.5143	6.227	3	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5,6]	C	4:2:1:	4:4:3:2:	3:3:	C[5,6]-4:C-2:H-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]O)(CC)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCH)(OH)	C(CC[5,6]H)(CHH)	C(C[5,6]C[5,5,6]C[5,6]O)(CC)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCH)(OH){2|H<1>,4|C<4>}	C(CC[5,6]H)(CHH)	127.9250	0.000	1	127.9250	0.000	1	127.9250	0.000	1	127.9250	0.000	1	125.5143	6.227	3	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5,6]	C	4:2:1:	4:4:3:3:	3:3:	C[5,6]-4:C-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-3:	C(C[5,6]C[5,6]C[5]C[6])(CC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CCH)	C(CC[5,6]H)(CHH)	C(C[5,6]C[5,6]C[5]C[6])(CC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]C)(CCH){1|C<4>,1|O<1>,5|H<1>}	C(CC[5,6]H)(CHH)	125.6760	0.000	1	125.6760	0.000	1	125.6760	0.000	1	125.6760	0.000	1	125.5143	6.227	3	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	3:4:2:	3:3:4:3:	3:3:	C[6a]-3:C[5]-4:C-2:	C[5]-3:C[5]-3:C-4:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]2)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C){3|C<3>}	C(CC[6a]C[5])(CC[6a]2)	118.7840	0.000	1	118.7840	0.000	1	118.7840	0.000	1	118.7840	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:2:1:	3:3:2:3:	3:3:	C[5]-4:C-2:H-1:	C[5,6a]-3:C[5]-3:S-2:C-3:	C-3:C-3:	C(C[5]C[5,6a]C[5]S)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a])(CCH)	C(CC[5]H)(CHH)	C(C[5]C[5,6a]C[5]S)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a])(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]H)(CHH)	127.5090	0.000	1	127.5090	0.000	1	127.5090	0.000	1	127.5090	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:2:1:	3:3:3:1:	3:3:	C[5]-4:C-2:H-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:C-3:	C(C[5]N[5]2H)(CC)(H)	C[5](N[5]C[5,6a]S)2(CCH)(H)	C(CC[5]H)(CHH)	C(C[5]N[5]2H)(CC)(H)	C[5](N[5]C[5,6a]S)2(CCH)(H){2|C<3>}	C(CC[5]H)(CHH)	123.3380	0.000	1	123.3380	0.000	1	123.3380	0.000	1	123.3380	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:2:1:	3:3:3:2:	3:3:	C[5]-4:C-2:H-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:C-3:	C(C[5]C[5,6a]C[5]O)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(OH)	C(CC[5]H)(CCC)	C(C[5]C[5,6a]C[5]O)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)(OH){2|C<3>,2|H<1>}	C(CC[5]H)(CCC)	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:2:1:	4:2:3:1:	3:3:	C[5]-4:C-2:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-3:	C(C[5]C[5]O[5]H)(CC)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCH)(H)	C(CC[5]H)(CHH)	C(C[5]C[5]O[5]H)(CC)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCH)(H){1|O<1>,1|S<4>}	C(CC[5]H)(CHH)	122.9590	0.000	1	122.9590	0.000	1	122.9590	0.000	1	122.9590	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:2:1:	4:4:3:1:	3:1:	C[5]-4:C-2:Br-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(CH)(Br)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CBrC)(H)	C(CC[5]Br)(H)	C(C[5]C[5]2H)(CH)(Br)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CBrC)(H){1|S<4>,2|H<1>}	C(CC[5]Br)(H)	130.7590	0.000	1	130.7590	0.000	1	130.7590	0.000	1	127.4120	22.405	2	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:2:1:	4:4:3:1:	3:1:	C[5]-4:C-2:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH)(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(CCH)(H)	C(CC[5]H)(H)	C(C[5]C[5,6]C[5]H)(CH)(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(CC[5]H)(H)	124.0650	0.000	1	124.0650	0.000	1	124.0650	0.000	1	127.4120	22.405	2	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:2:4:	3:3:4:3:	3:3:	C[5]-4:C-2:Si-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[5]-3:C-3:	C(C[5]C[5,6a]2C)(CC[5])(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])2(CCo2C)(CSiC)	C(C[5]C[5,6a]2)(CC[5]Si)	C(C[5]C[5,6a]2C)(CC[5])(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])2(CCo2C)(CSiC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2)(CC[5]Si)	125.9690	0.000	1	125.9690	0.000	1	125.9690	0.000	1	125.9690	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	3:3:3:1:	3:3:	C[5]-4:C[6a]-3:C-2:	N[5]-3:C[5]-3:C-3:H-1:	C-3:C-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]C)(H)	C(CC[6a]C[5])(CCC)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)	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>}	C(CC[6a]C[5])(CCC)	117.6400	0.000	1	117.6400	0.000	1	117.6400	0.000	1	117.6400	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	3:3:3:2:	3:1:	C[5]-4:C-3:C-2:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:N-1:	C(C[5]C[5,6a]C[5]O)(CHH)(CN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CCC)(OH)	C(CC[5]C)(N)	C(C[5]C[5,6a]C[5]O)(CHH)(CN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CCC)(OH){1|H<1>,3|C<3>}	C(CC[5]C)(N)	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	3:3:3:2:	3:3:	C[5]-4:C-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C[5]-3:C-3:	C(C[5]C[5,6a]2C)(CC[6a]O)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC)	C(C[5]C[5,6a]2)(CC[5]C)	C(C[5]C[5,6a]2C)(CC[6a]O)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2)(CC[5]C)	122.4840	1.383	2	122.4840	1.913	2	122.4840	1.913	2	122.2297	1.151	3	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	3:3:3:2:	3:3:	C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C[5]-3:C-3:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC)	C(C[5]C[5,6a]2)(CC[6a]C[5])	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2)(CC[6a]C[5])	121.7210	0.000	1	121.7210	0.000	1	121.7210	0.000	1	122.2297	1.151	3	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	3:3:3:3:	3:3:	C[5]-4:C-3:C-2:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:C-3:	C(C[5]C[5,6a]C[6a]C[5])(COO)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCC)	C(CC[5]C)(CHH)	C(C[5]C[5,6a]C[6a]C[5])(COO)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCC){4|C<3>,4|H<1>}	C(CC[5]C)(CHH)	124.5360	0.000	1	124.5360	0.000	1	124.5360	0.000	1	124.5360	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	3:3:3:4:	3:3:	C[5]-4:C[6a]-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:C-4:	C[5]-3:C-3:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CCo2C)	C(C[5]C[5,6a]2)(CC[6a]C[5])	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CCo2C){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2)(CC[6a]C[5])	123.3880	0.580	2	123.3880	0.336	2	123.3880	0.336	2	123.3880	0.336	2	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	4:4:3:1:	3:1:	C[5]-4:C-3:C-2:	C[5]-4:C[5]-4:C-3:H-1:	C-3:N-1:	C(C[5]C[5]2H)(CCH)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H)	C(CC[5]C)(N)	C(C[5]C[5]2H)(CCH)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)(H){1|S<4>,2|H<1>}	C(CC[5]C)(N)	118.8450	0.000	1	118.8450	0.000	1	118.8450	0.000	1	118.8450	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:3:2:	4:4:3:2:	3:1:	C[5]-4:C-3:C-2:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:N-1:	C(C[5]C[5,6]C[5]O)(CHH)(CN)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(OH)	C(CC[5]C)(N)	C(C[5]C[5,6]C[5]O)(CHH)(CN)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCC)(OH){2|C<4>,5|H<1>}	C(CC[5]C)(N)	118.4450	0.000	1	118.4450	0.000	1	118.4450	0.000	1	118.4450	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:4:2:	3:3:3:2:	3:3:	C[5]-4:C-4:C-2:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:C-3:	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(OH)	C(CC[5]C)(CCH)	C(C[5]C[5,6a]C[5]O)(CH3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(CCH)	119.2630	0.000	1	119.2630	0.000	1	119.2630	0.000	1	119.2630	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	983	0:SP2_SP1_SP3	C	C[5]	C	4:4:2:	3:3:3:3:	3:3:	C[5]-4:Si-4:C-2:	C[5,6a]-3:C[5]-3:C-3:C-3:	C-3:C-3:	C(C[5]C[5,6a]C[5]C)(SiC3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO)	C(CC[5]Si)(CHH)	C(C[5]C[5,6a]C[5]C)(SiC3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO){2|C<3>,2|H<1>}	C(CC[5]Si)(CHH)	115.2880	0.000	1	115.2880	0.000	1	115.2880	0.000	1	115.2880	0.000	1	121.9429	16.257	20	121.4437	21.798	27
930	474	992	0:SP2_SP3_SP3	C	C[5]	P	4:4:3:	3:4:3:1:	3:3:3:3:	C[5]-4:P-4:C-3:	C[5,6]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(PC[6a]3)(COsH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCP)(H)	P(C[6a]C[6a]2)3(CC[5]C)	C(C[5]C[5,6]C[5]H)(PC[6a]3)(COsH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCP)(H){1|Os<8>,1|C<4>,1|H<1>,2|C<3>}	P(C[6a]C[6a]2)3(CC[5]C)	120.1090	0.000	1	120.1090	0.000	1	120.1090	0.000	1	120.1090	0.000	1	120.4015	0.682	4	120.4015	0.682	4
930	474	992	0:SP2_SP3_SP3	C	C[5]	P	4:4:3:	4:4:3:1:	3:3:3:3:	C[5]-4:P-4:C-3:	C[5,6]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6]C[5]H)(PC[6a]3)(COsH)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCP)(H)	P(C[6a]C[6a]2)3(CC[5]C)	C(C[5]C[5,6]C[5]H)(PC[6a]3)(COsH)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCP)(H){1|C<3>,1|H<1>,2|C<4>}	P(C[6a]C[6a]2)3(CC[5]C)	120.4990	0.983	3	120.4990	0.966	3	120.4990	0.966	3	120.4990	0.966	3	120.4015	0.682	4	120.4015	0.682	4
930	478	486	0:SP2_SP3_SP3	C	C[4]	C[3]	4:4:1:	4:3:3:1:	4:4:3:1:	C[3]-4:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C[3,3]-4:C[3,3]-4:C-3:H-1:	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[3]O)(H)	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H)	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[3]O)(H)	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H){8|H<1>}	119.8850	0.000	1	119.8850	0.000	1	119.8850	0.000	1	117.7593	3.972	3	118.2752	3.713	4	118.2752	3.713	4
930	478	486	0:SP2_SP3_SP3	C	C[4]	C[3]	4:4:1:	4:3:3:1:	4:4:3:1:	C[4]-4:C[3]-4:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CC[3]O)(H)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CC[3]O)(H){1|O<1>}	C[3](C[3]C[3]HH)2(CC[4]O)(H)	117.4600	0.000	1	117.4600	0.000	1	116.6965	1.166	2	117.7593	3.972	3	118.2752	3.713	4	118.2752	3.713	4
930	478	486	0:SP2_SP3_SP3	C	C[4]	C[3]	4:4:1:	4:3:3:1:	4:4:3:1:	C[4]-4:C[3]-4:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]H)(CC[3]O)(H)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]H)(CC[3]O)(H){1|O<1>}	C[3](C[3]C[3]HH)2(CC[4]O)(H)	115.9330	0.000	1	115.9330	0.000	1	116.6965	1.166	2	117.7593	3.972	3	118.2752	3.713	4	118.2752	3.713	4
930	478	486	0:SP2_SP3_SP3	C	C[4]	C[3]	4:4:1:	4:3:3:3:	4:4:3:1:	C[4]-4:C[3]-4:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO){1|C<4>,1|O<2>,2|O<1>}	C[3](C[3]C[3]HH)2(CC[4]O)(H)	119.8230	0.000	1	119.8230	0.000	1	119.8230	0.000	1	119.8230	0.000	1	118.2752	3.713	4	118.2752	3.713	4
930	478	490	0:SP2_SP3_SP3	C	C[4,6]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[4,6]-4:C-4:O-1:	C[4,5,6]-4:C[4]-4:C[6]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	C[4,6](C[4,5,6]C[6,6a]C[4,5]O[5])(C[4]C[4,5]HH)(C[6]C[6]H)(CCO)	C(CC[4,6]O)(H)3	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	C[4,6](C[4,5,6]C[6,6a]C[4,5]O[5])(C[4]C[4,5]HH)(C[6]C[6]H)(CCO){2|C<3>,2|C<4>,2|H<1>}	C(CC[4,6]O)(H)3	117.2560	0.000	1	117.2560	0.000	1	117.2560	0.000	1	117.2560	0.000	1	117.2560	0.000	1	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:2:4:	4:3:3:1:	3:4:4:4:	C[4]-4:N-2:C-4:	B[4]-4:C[4]-3:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H)	C(CC[4]N)(CH3)3	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H){1|C<3>}	C(CC[4]N)(CH3)3	113.6910	0.000	1	113.6910	0.000	1	113.6910	0.000	1	113.6910	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:3:4:	4:3:3:1:	3:1:1:1:	C[4]-4:C-3:C-4:	C[4]-4:N[4]-3:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCC)(H)	C(CC[4]C)(H)3	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCC)(H){1|O<1>}	C(CC[4]C)(H)3	117.3870	0.000	1	117.3870	0.000	1	117.3870	0.000	1	117.3870	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:3:3:1:	3:4:4:4:	C[4]-4:C-4:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[4]C[4]N[4]H)(CC3)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCO)(H)	C(CC[4]O)(CH3)3	C(C[4]C[4]N[4]H)(CC3)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCO)(H){1|O<1>}	C(CC[4]O)(CH3)3	118.4520	0.000	1	118.4520	0.000	1	118.4520	0.000	1	118.4520	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:Cl-1:H-1:H-1:	C(C[4]C[4]2H)(CClHH)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	C(CC[4]O)(Cl)(H)2	C(C[4]C[4]2H)(CClHH)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	C(CC[4]O)(Cl)(H)2	113.2780	0.000	1	113.2780	0.000	1	113.2780	0.000	1	116.1000	3.556	4	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H)	C(CC[4]O)(H)3	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H){1|C<2>,1|H<1>}	C(CC[4]O)(H)3	116.8820	0.000	1	117.0407	0.025	3	117.0407	0.025	3	116.1000	3.556	4	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H)	C(CC[4]O)(H)3	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H){1|C<3>,1|H<1>}	C(CC[4]O)(H)3	117.1960	0.000	1	117.0407	0.025	3	117.0407	0.025	3	116.1000	3.556	4	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H)	C(CC[4]O)(H)3	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H){1|C<4>,1|H<1>}	C(CC[4]O)(H)3	117.0440	0.000	1	117.0407	0.025	3	117.0407	0.025	3	116.1000	3.556	4	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	3:2:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C(C[4]C[4]2H)(CHHO)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	C(CC[4]O)(OC[6a])(H)2	C(C[4]C[4]2H)(CHHO)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	C(CC[4]O)(OC[6a])(H)2	119.0570	0.000	1	119.0570	0.000	1	119.0570	0.000	1	119.0570	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C(C[4]C[4]2H)(CN[5]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	C(N[5]C[5]2)(CC[4]O)(H)2	C(C[4]C[4]2H)(CN[5]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	C(N[5]C[5]2)(CC[4]O)(H)2	114.5880	0.000	1	114.5880	0.000	1	114.5880	0.000	1	116.7170	3.458	3	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C(C[4]C[4]2H)(CN[6]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	C(N[6]C[6]2)(CC[4]O)(H)2	C(C[4]C[4]2H)(CN[6]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	C(N[6]C[6]2)(CC[4]O)(H)2	117.7815	0.342	2	117.7815	0.117	2	117.7815	0.117	2	116.7170	3.458	3	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:1:	4:3:1:1:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCO)(H)	C(CC[6]HH)(CC[4]O)(H)2	C(C[4]C[4]2H)(CCHH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCO)(H){2|C<4>}	C(CC[6]HH)(CC[4]O)(H)2	118.5044	0.725	5	118.5044	0.526	5	118.5044	0.526	5	118.5044	0.526	5	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[4]-4:C-4:O-1:	C[4,6]-4:C[4]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[4]C[4,6]C[4]O)(CH3)(O)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC)	C(CC[4]O)(H)3	C(C[4]C[4,6]C[4]O)(CH3)(O)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC){1|Cl<1>,3|C<3>}	C(CC[4]O)(H)3	117.4920	0.000	1	117.4920	0.000	1	117.4920	0.000	1	117.4920	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:2:	4:4:3:1:	3:1:1:1:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2H)(CH3)(NN)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CCN)(H)	C(CC[4]N)(H)3	C(C[4]C[4]2H)(CH3)(NN)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CCN)(H){1|C<4>,3|C<3>}	C(CC[4]N)(H)3	119.2570	2.953	2	119.2570	8.719	2	119.2570	8.719	2	119.2570	8.719	2	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:2:	4:4:3:1:	3:3:1:1:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C(C[4]C[4]2H)(CN[5]HH)(NN)	C[4](C[4]C[4]HH)2(CCN)(H)	C(N[5]C[5]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[5]HH)(NN)	C[4](C[4]C[4]HH)2(CCN)(H){1|C<3>,1|C<4>}	C(N[5]C[5]2)(CC[4]N)(H)2	118.3870	0.000	1	118.3870	0.000	1	120.3970	8.080	2	120.6320	4.206	3	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:2:	4:4:3:1:	3:3:1:1:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C(C[4]C[4]2H)(CN[5]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H)	C(N[5]C[5]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[5]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H){1|C<3>,1|C<4>}	C(N[5]C[5]2)(CC[4]N)(H)2	122.4070	0.000	1	122.4070	0.000	1	120.3970	8.080	2	120.6320	4.206	3	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:2:	4:4:3:1:	3:3:1:1:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C(C[4]C[4]2H)(CN[6]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H)	C(N[6]C[6]2)(CC[4]N)(H)2	C(C[4]C[4]2H)(CN[6]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H){1|C<3>,1|C<4>}	C(N[6]C[6]2)(CC[4]N)(H)2	121.1020	0.000	1	121.1020	0.000	1	121.1020	0.000	1	120.6320	4.206	3	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:3:	3:3:3:2:	3:1:1:1:	C[4]-4:C-4:C-3:	C[4,5]-3:C[4]-3:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])(CCC)(OC)	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])(CCC)(OC){2|C<4>,3|C<3>}	C(CC[4]C)(H)3	114.6290	0.467	2	114.6290	0.218	2	114.6290	0.218	2	114.6290	0.218	2	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:3:	4:4:3:1:	3:4:1:1:	C[4]-4:C-4:C-3:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H)	C(CC[4]C)(CCHH)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H){2|C<4>}	C(CC[4]C)(CCHH)(H)2	118.4075	0.144	2	118.4075	0.021	2	118.4075	0.021	2	118.4075	0.021	2	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[4]-4:C-4:C-3:	C[4]-4:C[4]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H)	C(CC[3]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H){2|C<4>}	C(CC[3]HH)(CC[4]C)(H)2	119.4305	3.436	2	119.4305	11.805	2	117.6599	2.408	16	117.6599	2.408	16	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:3:	4:4:3:1:	4:3:1:1:	C[4]-4:C-4:C-3:	C[4]-4:C[4]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H)	C(CC[6]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H){2|C<4>}	C(CC[6]HH)(CC[4]C)(H)2	117.4069	1.148	14	117.4069	1.319	14	117.6599	2.408	16	117.6599	2.408	16	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:3:	4:4:3:2:	3:1:1:1:	C[4]-4:C-4:C-3:	C[4,5]-4:C[4]-4:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(CCC)(OH)	C(CC[4]C)(H)3	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(CCC)(OH){2|C<4>,3|H<1>}	C(CC[4]C)(H)3	119.1730	0.000	1	119.1730	0.000	1	119.1730	0.000	1	119.1730	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:3:	4:4:4:3:	3:1:1:1:	C[4]-4:C-4:C-3:	C[4]-4:C[4]-4:C-4:C-3:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2C)(CH3)(CHH)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CH3)(CCC)	C(CC[4]C)(H)3	C(C[4]C[4]2C)(CH3)(CHH)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CH3)(CCC){1|H<1>,3|C<3>}	C(CC[4]C)(H)3	117.7530	0.505	2	117.7530	0.255	2	117.7530	0.255	2	117.7530	0.255	2	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[4]-4:C-4:C-4:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CH3)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H)	C(CC[4]C)(H)3	C(C[4]C[4]2H)(CCHH)(CH3)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H){2|C<4>}	C(CC[4]C)(H)3	121.8580	0.000	1	121.8580	0.000	1	121.8580	0.000	1	121.8580	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	490	0:SP2_SP3_SP3	C	C[4]	C	4:4:4:	4:4:3:1:	4:3:1:1:	C[4]-4:C-4:C-4:	C[4]-4:C[4]-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CH3)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H)	C(CC[6]HH)(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CH3)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H){2|C<4>}	C(CC[6]HH)(CC[4]C)(H)2	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	117.7991	3.869	47	117.7878	3.793	48
930	478	542	0:SP2_SP2_SP3	C	C[4,5]	N[5,5]	3:4:1:	4:4:3:1:	4:4:3:	N[5,5]-3:C[4,5]-4:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C[4,5,5]-4:C[5,5]-4:C-3:	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CN[5,5]O)(H)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(CC[4,5]O)	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CN[5,5]O)(H){1|C<3>,4|H<1>}	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(CC[4,5]O){1|C<3>,4|H<1>}	116.5073	1.313	3	116.5073	1.725	3	116.5073	1.725	3	116.5073	1.725	3	116.5073	1.725	3	117.9975	1.509	13
930	478	542	0:SP2_SP2_SP3	C	C[4,6]	N[5]	4:3:1:	3:4:4:3:	4:4:3:	C[4,6]-4:N[5]-3:O-1:	C[6,6a]-3:C[4,6]-4:C[4]-4:C-3:	C[5]-4:C[5]-4:C-3:	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]C)(C[4]C[4]CC)(CN[5]O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O)	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]C)(C[4]C[4]CC)(CN[5]O){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O){4|H<1>}	118.0055	0.323	2	118.0055	0.104	2	117.9167	0.076	3	117.9167	0.076	3	118.4156	0.741	9	117.9975	1.509	13
930	478	542	0:SP2_SP2_SP3	C	C[4,6]	N[5]	4:3:1:	3:4:4:3:	4:4:3:	C[4,6]-4:N[5]-3:O-1:	C[6,6a]-3:C[4,6]-4:C[4]-4:C-3:	C[5]-4:C[5]-4:C-3:	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]O)(C[4]C[4]CC)(CN[5]O)	N[5](C[5]C[5]HH)2(CC[4,6]O)	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]O)(C[4]C[4]CC)(CN[5]O){3|H<1>,4|C<3>}	N[5](C[5]C[5]HH)2(CC[4,6]O){4|H<1>}	117.7390	0.000	1	117.7390	0.000	1	117.9167	0.076	3	117.9167	0.076	3	118.4156	0.741	9	117.9975	1.509	13
930	478	542	0:SP2_SP2_SP3	C	C[4,6]	N[5]	4:3:1:	4:4:3:3:	4:3:3:	C[4,6]-4:N[5]-3:O-1:	C[4,6]-4:C[4,6]-4:C[6]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	C[4,6](C[4,6]C[6,6a]C[4,6]H)2(C[6]O[6]O)(CN[5]O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O)	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	C[4,6](C[4,6]C[6,6a]C[4,6]H)2(C[6]O[6]O)(CN[5]O){6|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O){2|H<1>}	118.6650	0.965	6	118.6650	0.931	6	118.6650	0.931	6	118.6650	0.931	6	118.4156	0.741	9	117.9975	1.509	13
930	478	542	0:SP2_SP2_SP3	C	C[4]	N[5]	4:3:1:	4:2:3:1:	4:3:3:	C[4]-4:N[5]-3:O-1:	C[4]-4:O[4]-2:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	C[4](C[4]C[4]HN)(O[4]C[4])(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O)	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	C[4](C[4]C[4]HN)(O[4]C[4])(CN[5]O)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O){1|C<3>,1|H<1>}	118.7050	0.000	1	118.7050	0.000	1	118.7050	0.000	1	118.7050	0.000	1	118.7050	0.000	1	117.9975	1.509	13
930	478	643	0:SP2_SP2_SP3	C	C[4,5]	C[6a]	4:3:1:	4:4:3:4:	3:3:3:	C[4,5]-4:C[6a]-3:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[4,5]C[4,5,5]2C)(C[6a]C[6a]2)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)2(CC[6a]O)(CH3)	C[6a](C[6a]C[6a]H)2(CC[4,5]O)	C(C[4,5]C[4,5,5]2C)(C[6a]C[6a]2)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)2(CC[6a]O)(CH3){6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[4,5]O){1|C<3>,2|H<1>}	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:3:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CC[6a]O)(H){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.1070	0.000	1	118.1070	0.000	1	118.1070	0.000	1	118.1070	0.000	1	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:3:3:4:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CC[6a]O)(CCHH){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	119.9000	0.000	1	119.9000	0.000	1	119.6290	0.147	2	119.6290	0.147	2	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:3:3:4:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[6a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	119.3580	0.000	1	119.3580	0.000	1	119.6290	0.147	2	119.6290	0.147	2	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:2:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[4]O)	C(C[6a]C[6a]N[6a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H){1|C<2>,1|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[4]O){1|C<3>,2|H<1>}	117.7355	0.414	2	117.7355	0.171	2	117.7355	0.171	2	117.7355	0.171	2	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	119.4120	0.000	1	119.4120	0.000	1	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.7395	0.018	2	118.7395	0.000	2	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H){1|C<2>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[4]O){1|C<3>,2|H<1>}	118.7740	1.496	2	118.7740	2.239	2	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H){1|B<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.4715	0.713	2	118.4715	0.509	2	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[4]O){1|C<3>,1|F<1>,1|H<1>}	118.1830	0.000	1	117.3423	0.388	4	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[4]O){1|C<3>,2|H<1>}	117.0620	0.332	3	117.3423	0.388	4	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.4838	1.114	18	118.4838	1.240	18	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,1|H<1>,1|N<3>}	117.3960	0.000	1	117.6999	0.796	11	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	117.3660	0.120	4	117.6999	0.796	11	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|N<2>,2|H<1>}	117.9732	1.177	6	117.6999	0.796	11	118.2040	1.101	40	118.2040	1.101	40	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:2:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2O)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(ON[5a])	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2O)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(ON[5a]){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.6140	0.000	1	118.6140	0.000	1	118.6140	0.000	1	118.6140	0.000	1	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.3700	0.000	1	118.3700	0.000	1	118.3700	0.000	1	119.8115	4.156	2	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2N)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[6a]C[6a]2)(C[4]C[4]2N)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	121.2530	0.000	1	121.2530	0.000	1	121.2530	0.000	1	119.8115	4.156	2	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	3:4:2:	4:4:3:2:	3:3:3:	C[6a]-3:C[4]-4:C-2:	C[4]-4:C[4]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2O)(CC)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]C)(OC)	C[6a](C[6a]C[6a]H)2(CC[4]C)	C(C[6a]C[6a]2)(C[4]C[4]2O)(CC)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]C)(OC){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[4]C){1|C<3>,2|H<1>}	121.0230	0.000	1	121.0230	0.000	1	121.0230	0.000	1	121.0230	0.000	1	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:O[4]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]C)(O[4]C[4])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]C)(O[4]C[4])(CC[6a]O)(H){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	4:3:1:	4:3:2:3:	3:3:3:	C[4]-4:C[6a]-3:O-1:	C[4,5]-4:C[6a]-3:O[4]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[4,5]C[6a]O[4])(C[6a]C[6a]2)(O)	C[4](C[4,5]C[5,6a]C[4,5]C)(C[6a]C[6a]2)(O[4]C[4,5])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[4]C[4,5]C[6a]O[4])(C[6a]C[6a]2)(O)	C[4](C[4,5]C[5,6a]C[4,5]C)(C[6a]C[6a]2)(O[4]C[4,5])(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	121.0400	0.000	1	121.0400	0.000	1	121.0400	0.000	1	121.0400	0.000	1	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:N[4,5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4,5]C[6a]H)(N[4,5]C[4,5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4,5]C[6a]H)(N[4,5]C[4,5]C[5])(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	117.7170	0.000	1	117.7170	0.000	1	117.7170	0.000	1	117.9650	0.616	3	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]CH)(N[4]C[4]O)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]CH)(N[4]C[4]O)(CC[6a]O)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.8440	0.000	1	118.8440	0.000	1	118.0890	1.140	2	117.9650	0.616	3	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CC[6a]O)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	117.3340	0.000	1	117.3340	0.000	1	118.0890	1.140	2	117.9650	0.616	3	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	4:3:1:	4:3:3:3:	3:3:3:	C[4]-4:C[6a]-3:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[4,5]N[4]C)(C[6a]C[6a]2)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[4]C[4,5]N[4]C)(C[6a]C[6a]2)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO){1|C<4>,1|O<2>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	121.7560	0.217	3	121.7560	0.047	3	121.7560	0.047	3	121.7560	0.047	3	118.5930	1.816	61	118.6565	2.036	62
930	478	643	0:SP2_SP2_SP3	C	C[4]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:S[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[4]S[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]O)	C(C[4]C[4]S[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[4]O){1|C<3>,2|H<1>}	118.3010	0.256	4	118.3010	0.065	4	118.3010	0.065	4	118.3010	0.065	4	118.5930	1.816	61	118.6565	2.036	62
930	478	727	0:SP2_SP2_SP3	C	C[4,3x6]	C[5a]	4:3:3:	3:2:3:3:	3:3:3:	C[4,3x6]-4:C[5a]-3:C[5a]-3:	C[4,4,6,6]-3:C[4,6]-2:C[3x6]-3:C-3:	C-3:N[5a]-3:C[5a]-3:	C(C[4,3x6]C[4,4,6,6]C[3x6]C[4,6])(C[5a]C[5a]N[5a])2	C[4,3x6](C[4,4,6,6]C[4,4,6,6]C[4,6])(C[4,6]C[4,4,6,6])(C[3x6]C[3x6]H)(CC[5a]2)	C[5a](CC[4,3x6]C[5a])(N[5a]C[5a]Ru)(C[5a]C[5a]H)	C(C[4,3x6]C[4,4,6,6]C[3x6]C[4,6])(C[5a]C[5a]N[5a])2	C[4,3x6](C[4,4,6,6]C[4,4,6,6]C[4,6])(C[4,6]C[4,4,6,6])(C[3x6]C[3x6]H)(CC[5a]2){1|C<4>,1|H<1>}	C[5a](CC[4,3x6]C[5a])(N[5a]C[5a]Ru)(C[5a]C[5a]H){1|C<3>,1|H<1>}	117.1750	0.701	2	117.1750	0.492	2	117.1750	0.492	2	117.1750	0.492	2	117.1750	0.492	2	117.0678	0.516	5
930	478	727	0:SP2_SP2_SP3	C	C[4]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[5a]O)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[4]O)	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[5a]O)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	116.2500	0.000	1	116.2500	0.000	1	116.9963	0.766	3	116.9963	0.766	3	116.9963	0.766	3	117.0678	0.516	5
930	478	727	0:SP2_SP2_SP3	C	C[4]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[5a]O)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O)	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[5a]O)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	117.3695	0.835	2	117.3695	0.697	2	116.9963	0.766	3	116.9963	0.766	3	116.9963	0.766	3	117.0678	0.516	5
930	478	813	0:SP2_SP2_SP3	C	C[4]	N[5a]	3:4:1:	4:2:3:3:	3:3:3:	N[5a]-3:C[4]-4:O-1:	C[4]-4:N[4]-2:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O)	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O){2|C<3>,2|H<1>}	115.3460	0.000	1	115.3460	0.000	1	115.3460	0.000	1	115.3460	0.000	1	118.5728	3.246	9	118.5728	3.246	9
930	478	813	0:SP2_SP2_SP3	C	C[4]	N[5a]	3:4:1:	4:4:3:1:	3:3:3:	N[5a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HS)(CN[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O)	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HS)(CN[5a]O)(H){2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O){1|H<1>,2|C<3>}	118.9761	1.427	8	118.9761	2.036	8	118.9761	2.036	8	118.9761	2.036	8	118.5728	3.246	9	118.5728	3.246	9
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C)(C[3x4,3x6]C[3x4,3x6]2H)2(COO)	O(CC[3x4,3x6]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C)(C[3x4,3x6]C[3x4,3x6]2H)2(COO){2|C<4>,2|H<1>}	O(CC[3x4,3x6]O)	125.5180	0.033	2	125.5180	0.001	2	124.5308	3.189	24	124.5308	3.189	24	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2F)(C[3x4,3x6]C[3x4,3x6]2H)2(COO)	O(CC[3x4,3x6]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2F)(C[3x4,3x6]C[3x4,3x6]2H)2(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)	125.2290	0.000	1	125.2290	0.000	1	124.5308	3.189	24	124.5308	3.189	24	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO)	O(CC[3x4,3x6]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO){1|C<4>,1|F<1>,2|H<1>}	O(CC[3x4,3x6]O)	125.9910	0.000	1	125.5164	0.460	14	124.5308	3.189	24	124.5308	3.189	24	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO)	O(CC[3x4,3x6]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)	125.4798	0.691	13	125.5164	0.460	14	124.5308	3.189	24	124.5308	3.189	24	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(COO)	O(CC[3x4,3x6]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)	120.3310	0.000	1	120.3310	0.000	1	124.5308	3.189	24	124.5308	3.189	24	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO)	O(CC[3x4,3x6]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)	122.4855	1.311	6	122.4855	1.718	6	124.5308	3.189	24	124.5308	3.189	24	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO)	O(CC[3x4,3x6]N)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	O(CC[3x4,3x6]N)	118.5570	0.000	1	118.1360	0.205	6	119.1043	1.436	17	119.1043	1.436	17	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO)	O(CC[3x4,3x6]N)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO){1|C<4>,2|C<3>,3|H<1>}	O(CC[3x4,3x6]N)	118.0518	0.451	5	118.1360	0.205	6	119.1043	1.436	17	119.1043	1.436	17	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	O(CC[3x4,3x6]N)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<3>,1|C<4>,2|H<1>}	O(CC[3x4,3x6]N)	118.8715	0.476	6	119.4601	1.358	8	119.1043	1.436	17	119.1043	1.436	17	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	O(CC[3x4,3x6]N)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]N)	121.2260	0.242	2	119.4601	1.358	8	119.1043	1.436	17	119.1043	1.436	17	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(CNO)	O(CC[3x4,3x6]N)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(CNO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]N)	119.4780	0.000	1	119.4780	0.000	1	119.1043	1.436	17	119.1043	1.436	17	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	O(CC[3x4,3x6]N)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]N)	121.4730	0.000	1	121.4730	0.000	1	119.1043	1.436	17	119.1043	1.436	17	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:	C(C[3x4,3x6]C[3x4,3x6]3)(NHH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	O(CC[3x4,3x6]N)	C(C[3x4,3x6]C[3x4,3x6]3)(NHH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]N)	119.3250	0.000	1	119.3250	0.000	1	119.1043	1.436	17	119.1043	1.436	17	122.2808	9.733	41	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4,6]	O	4:2:1:	4:4:4:3:	3:	C[3x4,6]-4:O-2:O-1:	C[4,4,5,3x6]-4:C[4,4,5,3x6]-4:C[3x4,6]-4:C-3:	C-3:	C(C[3x4,6]C[4,4,5,3x6]2C[3x4,6])(OC)(O)	C[3x4,6](C[4,4,5,3x6]C[4,4,5,3x6]C[4,5,5,6,6]H)2(C[3x4,6]C[4,4,5,3x6]2H)(COO)	O(CC[3x4,6]O)	C(C[3x4,6]C[4,4,5,3x6]2C[3x4,6])(OC)(O)	C[3x4,6](C[4,4,5,3x6]C[4,4,5,3x6]C[4,5,5,6,6]H)2(C[3x4,6]C[4,4,5,3x6]2H)(COO){2|C<4>,3|H<1>}	O(CC[3x4,6]O)	125.0630	0.000	1	125.0630	0.000	1	125.0630	0.000	1	125.0630	0.000	1	125.0630	0.000	1	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:N-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(NC)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(CNO)	O(CC[3x4]N)	C(C[3x4]C[4,4]3)(NC)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(CNO){1|C<3>}	O(CC[3x4]N)	120.1120	0.368	2	120.1120	0.135	2	120.1120	0.135	2	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]ClH)(C[4,4]C[3x4]HH)(COO)	O(CC[3x4]O)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]ClH)(C[4,4]C[3x4]HH)(COO){1|C<3>}	O(CC[3x4]O)	123.7385	0.531	2	123.7385	0.282	2	122.6972	2.015	17	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]HH)2(COO)	O(CC[3x4]O)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]HH)2(COO){1|C<3>}	O(CC[3x4]O)	123.5800	0.598	2	123.5800	0.358	2	122.6972	2.015	17	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]ClH)2(C[4,4]C[3x4]HH)(COO)	O(CC[3x4]O)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]ClH)2(C[4,4]C[3x4]HH)(COO){1|C<3>}	O(CC[3x4]O)	123.4140	0.253	2	123.4140	0.064	2	122.6972	2.015	17	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO)	O(CC[3x4]O)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO){1|N<3>}	O(CC[3x4]O)	123.9640	0.000	1	123.9640	0.000	1	122.6972	2.015	17	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(COO)	O(CC[3x4]O)	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(COO){1|C<3>}	O(CC[3x4]O)	122.1386	0.297	8	122.1386	0.088	8	122.6972	2.015	17	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO)	O(CC[3x4]O)	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO){1|F<1>}	O(CC[3x4]O)	118.5030	0.000	1	121.6570	19.895	2	122.6972	2.015	17	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO)	O(CC[3x4]O)	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO){1|N<3>}	O(CC[3x4]O)	124.8110	0.000	1	121.6570	19.895	2	122.6972	2.015	17	122.4251	2.463	19	122.4251	2.463	19	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,4,6]	O	4:2:1:	4:4:4:3:	3:	C[4,4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-3:	C-3:	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]C)(C[4,4,6]C[4,4,6]C[4,6]H)(C[4,6]C[6,6a]C[4,6]H)(COO)	O(CC[4,4,6]O)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]C)(C[4,4,6]C[4,4,6]C[4,6]H)(C[4,6]C[6,6a]C[4,6]H)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[4,4,6]O)	124.4660	0.402	2	124.4660	0.161	2	124.8999	1.048	8	124.8999	1.048	8	124.8999	1.048	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,4,6]	O	4:2:1:	4:4:4:3:	3:	C[4,4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-3:	C-3:	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(COO)	O(CC[4,4,6]O)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[4,4,6]O)	126.2295	0.234	2	126.2295	0.055	2	124.8999	1.048	8	124.8999	1.048	8	124.8999	1.048	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,4,6]	O	4:2:1:	4:4:4:3:	3:	C[4,4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-3:	C-3:	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]O)2(C[4,6]C[6,6a]C[4,6]H)(COO)	O(CC[4,4,6]O)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]O)2(C[4,6]C[6,6a]C[4,6]H)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[4,4,6]O)	124.4520	0.896	4	124.4520	0.802	4	124.8999	1.048	8	124.8999	1.048	8	124.8999	1.048	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,4]	O	4:2:1:	4:4:3:1:	3:	C[4,4]-4:O-2:O-1:	C[3x4]-4:C[3x4]-4:C-3:H-1:	C-3:	C(C[4,4]C[3x4]2H)(OC)(O)	C[4,4](C[3x4]C[4,4]2C)2(COO)(H)	O(CC[4,4]O)	C(C[4,4]C[3x4]2H)(OC)(O)	C[4,4](C[3x4]C[4,4]2C)2(COO)(H){1|C<3>,3|H<1>}	O(CC[4,4]O)	124.9668	0.949	10	124.9668	0.900	10	124.9668	0.900	10	124.9668	0.900	10	124.9058	0.758	12	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,4]	O	4:2:1:	4:4:4:3:	3:	C[4,4]-4:O-2:O-1:	C[4,4]-4:C[4]-4:C[4]-4:C-3:	C-3:	C(C[4,4]C[4,4]C[4]2)(OC)(O)	C[4,4](C[4,4]C[4]2C)(C[4]C[4]CH)2(COO)	O(CC[4,4]O)	C(C[4,4]C[4,4]C[4]2)(OC)(O)	C[4,4](C[4,4]C[4]2C)(C[4]C[4]CH)2(COO){2|C<4>,2|H<1>}	O(CC[4,4]O)	124.6010	0.151	2	124.6010	0.023	2	124.6010	0.023	2	124.6010	0.023	2	124.9058	0.758	12	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,5]	O	4:2:1:	4:4:3:3:	3:	C[4,5,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:N[5,5]-3:C-3:	C-3:	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO)	O(CC[4,5,5]O)	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO){1|C<4>,2|H<1>}	O(CC[4,5,5]O)	124.7220	0.000	1	123.8077	0.751	3	123.8077	0.751	3	123.8077	0.751	3	123.8077	0.751	3	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,5]	O	4:2:1:	4:4:3:3:	3:	C[4,5,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:N[5,5]-3:C-3:	C-3:	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO)	O(CC[4,5,5]O)	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO){1|F<1>,2|H<1>}	O(CC[4,5,5]O)	122.9980	0.000	1	123.8077	0.751	3	123.8077	0.751	3	123.8077	0.751	3	123.8077	0.751	3	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,5]	O	4:2:1:	4:4:3:3:	3:	C[4,5,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:N[5,5]-3:C-3:	C-3:	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO)	O(CC[4,5,5]O)	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO){3|H<1>}	O(CC[4,5,5]O)	123.7030	0.000	1	123.8077	0.751	3	123.8077	0.751	3	123.8077	0.751	3	123.8077	0.751	3	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:3:3:	3:	C[4,5,6]-4:O-2:O-1:	C[4,5,6,6]-4:C[4,3x6]-4:C[5]-3:C-3:	C-3:	C(C[4,5,6]C[4,5,6,6]C[4,3x6]C[5])(OC)(O)	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO)	O(CC[4,5,6]O)	C(C[4,5,6]C[4,5,6,6]C[4,3x6]C[5])(OC)(O)	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO){2|H<1>,5|C<4>}	O(CC[4,5,6]O)	123.2330	0.000	1	123.2330	0.000	1	123.2330	0.000	1	123.2330	0.000	1	122.8595	4.677	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:	C[4,5,6]-4:O-2:O-1:	C[4,5,6]-4:C[4,5,6]-4:C[5,5,6]-4:C-3:	C-3:	C(C[4,5,6]C[4,5,6]2C[5,5,6])(OC)(O)	C[4,5,6](C[4,5,6]C[4,5,6]C[5,5,6]C)(C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,5]C)(COO)	O(CC[4,5,6]O)	C(C[4,5,6]C[4,5,6]2C[5,5,6])(OC)(O)	C[4,5,6](C[4,5,6]C[4,5,6]C[5,5,6]C)(C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,5]C)(COO){1|O<1>,2|C<3>,2|H<1>,4|C<4>}	O(CC[4,5,6]O)	124.2070	0.106	2	124.2070	0.011	2	124.2070	0.011	2	123.4613	2.910	6	122.8595	4.677	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:	C[4,5,6]-4:O-2:O-1:	C[4,5,6]-4:C[5,5,6]-4:C[4,5]-4:C-3:	C-3:	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]C[5]H)(COO)	O(CC[4,5,6]O)	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]C[5]H)(COO){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(CC[4,5,6]O)	120.2050	0.000	1	120.2050	0.000	1	121.6260	4.038	2	123.4613	2.910	6	122.8595	4.677	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:	C[4,5,6]-4:O-2:O-1:	C[4,5,6]-4:C[5,5,6]-4:C[4,5]-4:C-3:	C-3:	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]N[5]H)(COO)	O(CC[4,5,6]O)	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]N[5]H)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[4,5,6]O)	123.0470	0.000	1	123.0470	0.000	1	121.6260	4.038	2	123.4613	2.910	6	122.8595	4.677	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:	C[4,5,6]-4:O-2:O-1:	C[4,5]-4:C[4,6]-4:C[5,6]-4:C-3:	C-3:	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(C[5,6]O[5]O[6]O)(COO)	O(CC[4,5,6]O)	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(C[5,6]O[5]O[6]O)(COO){1|O<1>,2|H<1>,3|C<4>}	O(CC[4,5,6]O)	124.5510	0.525	2	124.5510	0.275	2	124.5510	0.275	2	123.4613	2.910	6	122.8595	4.677	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:3:1:	4:4:3:3:	3:	C[4,5,6]-4:N-3:O-1:	C[4,5]-4:C[4,6]-4:N[5,6]-3:C-3:	C-3:	C(C[4,5,6]C[4,5]C[4,6]N[5,6])(NCH)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(N[5,6]C[5]C[6])(CNO)	O(CC[4,5,6]N)	C(C[4,5,6]C[4,5]C[4,6]N[5,6])(NCH)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(N[5,6]C[5]C[6])(CNO){1|C<3>,1|C<4>,7|H<1>}	O(CC[4,5,6]N)	118.8750	0.000	1	118.8750	0.000	1	118.8750	0.000	1	118.8750	0.000	1	122.8595	4.677	8	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	3:4:1:	4:4:3:1:	3:	N[5,5]-3:C[4,5]-4:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C-3:	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CN[5,5]O)(H)	O(CC[4,5]N[5,5])	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CN[5,5]O)(H){1|C<3>,4|H<1>}	O(CC[4,5]N[5,5])	121.7020	1.747	3	121.7020	3.051	3	121.7020	3.051	3	121.7020	3.051	3	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:1:1:	3:3:3:3:	3:	C[4,5]-4:O-1:O-1:	C[5,6a]-3:N[4,5]-3:C[4]-3:C-3:	C-3:	C(C[4,5]C[5,6a]N[4,5]C[4])(O)2	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4]S[5])(C[4]C[4]C)(COO)	O(CC[4,5]O)	C(C[4,5]C[5,6a]N[4,5]C[4])(O)2	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4]S[5])(C[4]C[4]C)(COO){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	O(CC[4,5]O)	116.5240	4.412	2	116.5240	19.469	2	116.5240	19.469	2	116.5240	19.469	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	3:3:3:3:	3:	C[4,5]-4:O-2:O-1:	C[5,6a]-3:N[4,5]-3:C[4]-3:C-3:	C-3:	C(C[4,5]C[5,6a]N[4,5]C[4])(OC)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4]S[5])(C[4]C[4]C)(COO)	O(CC[4,5]O)	C(C[4,5]C[5,6a]N[4,5]C[4])(OC)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4]S[5])(C[4]C[4]C)(COO){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	O(CC[4,5]O)	121.6840	0.000	1	121.6840	0.000	1	121.6840	0.000	1	121.6840	0.000	1	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:3:3:3:	3:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4]-3:C[5]-3:C-3:	C-3:	C(C[4,5]C[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO)	O(CC[4,5]O)	C(C[4,5]C[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO){5|C<3>}	O(CC[4,5]O)	124.2410	0.000	1	124.2410	0.000	1	124.2410	0.000	1	122.8460	2.321	4	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:3:3:3:	3:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[5]-3:N[4]-3:C-3:	C-3:	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO)	O(CC[4,5]O)	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO){1|O<1>,1|O<2>,2|H<1>}	O(CC[4,5]O)	123.0875	1.172	2	123.0875	1.373	2	123.0875	1.373	2	122.8460	2.321	4	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:3:3:3:	3:	C[4,5]-4:O-2:O-1:	C[4]-4:N[4,5]-3:C[5]-3:C-3:	C-3:	C(C[4,5]N[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO)	O(CC[4,5]O)	C(C[4,5]N[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[4,5]O)	120.9680	0.000	1	120.9680	0.000	1	120.9680	0.000	1	122.8460	2.321	4	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:2:3:	3:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:S[5]-2:C-3:	C-3:	C(C[4,5]C[4,5]2S[5])(OH)(O)	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(COO)	O(CC[4,5]O)	C(C[4,5]C[4,5]2S[5])(OH)(O)	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[4,5]O)	122.0920	2.490	2	122.0920	6.202	2	122.0920	6.202	2	122.0920	6.202	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:1:	3:	C[4,5]-4:O-2:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C-3:	C(C[4,5]C[4,5,5]2H)(OC)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H)	O(CC[4,5]O)	C(C[4,5]C[4,5,5]2H)(OC)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H){1|C<3>,4|H<1>}	O(CC[4,5]O)	124.6130	0.000	1	124.6130	0.000	1	124.5050	0.023	2	124.5050	0.023	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:1:	3:	C[4,5]-4:O-2:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C-3:	C(C[4,5]C[4,5,5]2H)(OH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H)	O(CC[4,5]O)	C(C[4,5]C[4,5,5]2H)(OH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H){1|C<3>,4|H<1>}	O(CC[4,5]O)	124.3970	0.000	1	124.3970	0.000	1	124.5050	0.023	2	124.5050	0.023	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:3:	3:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4]-4:N[5]-3:C-3:	C-3:	C(C[4,5]C[4,5]C[4]N[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[3,4]C[6a])(C[4]C[3,4]CH)(N[5]C[5,6a]H)(COO)	O(CC[4,5]O)	C(C[4,5]C[4,5]C[4]N[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[3,4]C[6a])(C[4]C[3,4]CH)(N[5]C[5,6a]H)(COO){2|C<4>,4|C<3>}	O(CC[4,5]O)	123.4580	0.000	1	123.4580	0.000	1	123.4580	0.000	1	123.7610	0.184	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:3:	3:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:N[4]-3:C-3:	C-3:	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]O[5]CH)(N[4]C[4]S)(COO)	O(CC[4,5]O)	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]O[5]CH)(N[4]C[4]S)(COO){1|C<3>,3|H<1>}	O(CC[4,5]O)	124.0640	0.000	1	124.0640	0.000	1	124.0640	0.000	1	123.7610	0.184	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:4:3:	3:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:C[5]-4:C-3:	C-3:	C(C[4,5]C[4,5]2C[5])(OC)(O)	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]S[5]CH)(COO)	O(CC[4,5]O)	C(C[4,5]C[4,5]2C[5])(OC)(O)	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]S[5]CH)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[4,5]O)	125.3660	0.000	1	125.3660	0.000	1	125.3660	0.000	1	126.1920	1.365	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:4:3:	3:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4,6]-4:C[5,5]-4:C-3:	C-3:	C(C[4,5]C[4,5]C[4,6]C[5,5])(OC)(O)	C[4,5](C[4,5]C[4,6]O[5]Cl)(C[4,6]C[4,6]C[6]H)(C[5,5]N[5,5]C[5]H)(COO)	O(CC[4,5]O)	C(C[4,5]C[4,5]C[4,6]C[5,5])(OC)(O)	C[4,5](C[4,5]C[4,6]O[5]Cl)(C[4,6]C[4,6]C[6]H)(C[5,5]N[5,5]C[5]H)(COO){4|C<4>,5|H<1>}	O(CC[4,5]O)	127.0180	0.000	1	127.0180	0.000	1	127.0180	0.000	1	126.1920	1.365	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:C-3:O-1:	C[4,5,5,6]-4:C[4,3x5]-4:C-3:H-1:	C-3:	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	C[4,5](C[4,5,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,3x5]C[4,5,5,6]C[3x5,6]H)(CCO)(H)	O(CC[4,5]C)	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	C[4,5](C[4,5,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,3x5]C[4,5,5,6]C[3x5,6]H)(CCO)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	O(CC[4,5]C)	119.0200	0.000	1	119.0200	0.000	1	119.0200	0.000	1	121.0465	8.213	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:3:1:	4:4:3:1:	3:	C[4,5]-4:N-3:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C-3:	C(C[4,5]C[4,5,5]2H)(NCH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CNO)(H)	O(CC[4,5]N)	C(C[4,5]C[4,5,5]2H)(NCH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CNO)(H){1|C<3>,4|H<1>}	O(CC[4,5]N)	123.0730	0.000	1	123.0730	0.000	1	123.0730	0.000	1	121.0465	8.213	2	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,5]	O	4:3:1:	4:4:3:4:	3:	C[4,5]-4:C[6a]-3:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:C-4:	C-3:	C(C[4,5]C[4,5,5]2C)(C[6a]C[6a]2)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)2(CC[6a]O)(CH3)	O(CC[4,5]C[6a])	C(C[4,5]C[4,5,5]2C)(C[6a]C[6a]2)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)2(CC[6a]O)(CH3){6|H<1>}	O(CC[4,5]C[6a])	118.6410	0.000	1	118.6410	0.000	1	118.6410	0.000	1	118.6410	0.000	1	122.1455	8.915	21	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:3:4:3:	3:	C[4,6,6]-4:O-2:O-1:	C[4,6]-4:N[4,6]-3:C[6,6]-4:C-3:	C-3:	C(C[4,6,6]C[4,6]C[6,6]N[4,6])(OH)(O)	C[4,6,6](C[4,6]C[4,6,6]HH)(N[4,6]C[4,6,6]C)(C[6,6]C[6,6]HH)(COO)	O(CC[4,6,6]O)	C(C[4,6,6]C[4,6]C[6,6]N[4,6])(OH)(O)	C[4,6,6](C[4,6]C[4,6,6]HH)(N[4,6]C[4,6,6]C)(C[6,6]C[6,6]HH)(COO){1|C<4>,3|H<1>}	O(CC[4,6,6]O)	120.4800	0.000	1	120.4800	0.000	1	120.4800	0.000	1	120.4800	0.000	1	124.6985	3.283	11	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:4:4:3:	3:	C[4,6,6]-4:O-2:O-1:	C[4,6,6]-4:C[4,6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO)	O(CC[4,6,6]O)	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO){1|H<1>,3|C<4>,5|C<3>}	O(CC[4,6,6]O)	125.2903	0.421	4	124.6762	0.766	8	125.1203	1.473	10	125.1203	1.473	10	124.6985	3.283	11	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:4:4:3:	3:	C[4,6,6]-4:O-2:O-1:	C[4,6,6]-4:C[4,6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO)	O(CC[4,6,6]O)	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO){2|H<1>,3|C<4>,4|C<3>}	O(CC[4,6,6]O)	124.0623	0.777	4	124.6762	0.766	8	125.1203	1.473	10	125.1203	1.473	10	124.6985	3.283	11	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:4:4:3:	3:	C[4,6,6]-4:O-2:O-1:	C[4,6,6]-4:C[4,6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]O[6,6]C)2(C[6,6]C[4,6,6]C[6a]H)(COO)	O(CC[4,6,6]O)	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]O[6,6]C)2(C[6,6]C[4,6,6]C[6a]H)(COO){3|C<4>,4|C<3>}	O(CC[4,6,6]O)	126.8965	0.077	2	126.8965	0.006	2	125.1203	1.473	10	125.1203	1.473	10	124.6985	3.283	11	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:2:3:	3:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[4,6]-4:O[6]-2:C-3:	C-3:	C(C[4,6]C[4,6]2O[6])(OC)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(COO)	O(CC[4,6]O)	C(C[4,6]C[4,6]2O[6])(OC)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[4,6]O)	122.7850	1.414	3	122.7850	1.998	3	122.7850	1.998	3	122.7850	1.998	3	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:3:1:	3:	C[4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C-3:H-1:	C-3:	C(C[4,6]C[4,4,6]2H)(OH)(O)	C[4,6](C[4,4,6]C[3x4]C[4,6]H)2(COO)(H)	O(CC[4,6]O)	C(C[4,6]C[4,4,6]2H)(OH)(O)	C[4,6](C[4,4,6]C[3x4]C[4,6]H)2(COO)(H){2|Cl<1>,1|C<4>,3|H<1>}	O(CC[4,6]O)	119.7040	0.000	1	119.7040	0.000	1	119.7040	0.000	1	119.7040	0.000	1	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:3:3:	3:	C[4,6]-4:O-2:O-1:	C[4,5]-4:C[4,6]-4:C[6]-3:C-3:	C-3:	C(C[4,6]C[4,5]C[4,6]C[6])(OC)(O)	C[4,6](C[4,5]C[4,5]C[5]H)(C[4,6]C[4,5]C[6]H)(C[6]C[6]O)(COO)	O(CC[4,6]O)	C(C[4,6]C[4,5]C[4,6]C[6])(OC)(O)	C[4,6](C[4,5]C[4,5]C[5]H)(C[4,6]C[4,5]C[6]H)(C[6]C[6]O)(COO){1|O<1>,3|C<3>,3|H<1>}	O(CC[4,6]O)	125.5840	0.000	1	125.5840	0.000	1	125.5840	0.000	1	125.5840	0.000	1	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:4:3:	3:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C[6]-4:C-3:	C-3:	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[4]C[4]HH)(C[6]C[6]HH)(COO)	O(CC[4,6]O)	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[4]C[4]HH)(C[6]C[6]HH)(COO){2|H<1>,3|C<3>}	O(CC[4,6]O)	124.6385	0.095	2	124.6385	0.009	2	124.6385	0.009	2	125.5510	4.645	4	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:4:3:	3:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[6]-4:C[4]-4:C-3:	C-3:	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO)	O(CC[4,6]O)	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[4,6]O)	124.1620	0.000	1	126.4635	10.594	2	126.4635	10.594	2	125.5510	4.645	4	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:4:3:	3:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[6]-4:C[4]-4:C-3:	C-3:	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO)	O(CC[4,6]O)	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO){2|H<1>,5|C<3>}	O(CC[4,6]O)	128.7650	0.000	1	126.4635	10.594	2	126.4635	10.594	2	125.5510	4.645	4	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	3:4:4:3:	3:	C[4,6]-4:N[5]-3:O-1:	C[6,6a]-3:C[4,6]-4:C[4]-4:C-3:	C-3:	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]C)(C[4]C[4]CC)(CN[5]O)	O(CC[4,6]N[5])	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]C)(C[4]C[4]CC)(CN[5]O){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CC[4,6]N[5])	121.1195	1.206	2	121.1195	1.454	2	121.6777	1.661	3	121.6777	1.661	3	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	3:4:4:3:	3:	C[4,6]-4:N[5]-3:O-1:	C[6,6a]-3:C[4,6]-4:C[4]-4:C-3:	C-3:	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]O)(C[4]C[4]CC)(CN[5]O)	O(CC[4,6]N[5])	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	C[4,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]C[6]O)(C[4]C[4]CC)(CN[5]O){3|H<1>,4|C<3>}	O(CC[4,6]N[5])	122.7940	0.000	1	122.7940	0.000	1	121.6777	1.661	3	121.6777	1.661	3	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	4:4:2:3:	3:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4,6]-4:O[6]-2:C-3:	C-3:	C(C[4,6]C[4,6]2O[6])(NCH)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(CNO)	O(CC[4,6]N)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(CNO){1|H<1>,1|O<1>,4|C<3>}	O(CC[4,6]N)	118.9926	0.647	10	118.9926	0.419	10	118.9926	0.419	10	119.5738	1.537	13	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	4:4:2:3:	3:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:O[6]-2:C-3:	C-3:	C(C[4,6]C[4,6]C[4]O[6])(NC[6a]C)(O)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[4]CH)(O[6]C[6])(CNO)	O(CC[4,6]N)	C(C[4,6]C[4,6]C[4]O[6])(NC[6a]C)(O)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[4]CH)(O[6]C[6])(CNO){1|O<1>,2|H<1>,3|C<4>}	O(CC[4,6]N)	121.5113	0.116	3	121.5113	0.013	3	121.5113	0.013	3	119.5738	1.537	13	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	4:4:3:3:	3:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO)	O(CC[4,6]N)	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO){1|C<2>,2|C<3>,2|C<4>}	O(CC[4,6]N)	117.9790	0.000	1	118.8345	1.464	2	118.6365	0.777	4	120.7484	4.188	10	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	4:4:3:3:	3:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO)	O(CC[4,6]N)	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO){1|O<2>,2|C<3>,2|C<4>}	O(CC[4,6]N)	119.6900	0.000	1	118.8345	1.464	2	118.6365	0.777	4	120.7484	4.188	10	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	4:4:3:3:	3:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO)	O(CC[4,6]N)	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO){1|C<4>,1|O<2>,2|C<3>}	O(CC[4,6]N)	117.8430	0.000	1	118.4385	0.709	2	118.6365	0.777	4	120.7484	4.188	10	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	4:4:3:3:	3:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO)	O(CC[4,6]N)	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO){1|H<1>,1|O<2>,2|C<3>}	O(CC[4,6]N)	119.0340	0.000	1	118.4385	0.709	2	118.6365	0.777	4	120.7484	4.188	10	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:3:1:	4:4:3:3:	3:	C[4,6]-4:N[5]-3:O-1:	C[4,6]-4:C[4,6]-4:C[6]-3:C-3:	C-3:	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	C[4,6](C[4,6]C[6,6a]C[4,6]H)2(C[6]O[6]O)(CN[5]O)	O(CC[4,6]N[5])	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	C[4,6](C[4,6]C[6,6a]C[4,6]H)2(C[6]O[6]O)(CN[5]O){6|C<3>}	O(CC[4,6]N[5])	122.1563	1.061	6	122.1563	1.126	6	122.1563	1.126	6	120.7484	4.188	10	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4,6]	O	4:4:1:	4:4:3:3:	3:	C[4,6]-4:C-4:O-1:	C[4,5,6]-4:C[4]-4:C[6]-3:C-3:	C-3:	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	C[4,6](C[4,5,6]C[6,6a]C[4,5]O[5])(C[4]C[4,5]HH)(C[6]C[6]H)(CCO)	O(CC[4,6]C)	C(C[4,6]C[4,5,6]C[4]C[6])(CH3)(O)	C[4,6](C[4,5,6]C[6,6a]C[4,5]O[5])(C[4]C[4,5]HH)(C[6]C[6]H)(CCO){2|C<3>,2|C<4>,2|H<1>}	O(CC[4,6]C)	121.3060	0.000	1	121.3060	0.000	1	121.3060	0.000	1	121.3060	0.000	1	121.2258	6.263	36	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:2:3:3:	3:	N[5a]-3:C[4]-4:O-1:	C[4]-4:N[4]-2:C-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO)	O(CN[5a]C[4])	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO){3|C<3>}	O(CN[5a]C[4])	122.4020	0.000	1	122.4020	0.000	1	122.4020	0.000	1	122.4020	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CC[6a]O)(H){1|C<4>,2|C<3>}	O(CC[6a]C[4])	121.6900	0.000	1	121.6900	0.000	1	121.6900	0.000	1	121.6900	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:3:3:4:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CC[6a]O)(CCHH)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CC[6a]O)(CCHH){1|C<4>,2|C<3>}	O(CC[6a]C[4])	119.9260	0.000	1	119.9260	0.000	1	119.8635	0.008	2	119.8635	0.008	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:3:3:4:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[6a]O)(CCHH)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[6a]O)(CCHH)	O(CC[6a]C[4])	119.8010	0.000	1	119.8010	0.000	1	119.8635	0.008	2	119.8635	0.008	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[5a]O)(H)	O(CC[5a]C[4])	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[5a]O)(H){1|C<3>,1|C<4>}	O(CC[5a]C[4])	123.1780	0.200	3	123.1780	0.040	3	123.1780	0.040	3	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[4])	120.6970	0.000	1	120.6970	0.000	1	121.2524	1.009	42	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H){1|C<4>,1|H<1>}	O(CC[6a]C[4])	120.5815	0.028	2	120.5815	0.001	2	121.2524	1.009	42	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H){1|B<3>,1|C<4>}	O(CC[6a]C[4])	121.3165	0.250	2	120.6790	1.188	4	121.2524	1.009	42	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(H){1|C<2>,1|H<1>}	O(CC[6a]C[4])	120.0415	1.370	2	120.6790	1.188	4	121.2524	1.009	42	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CC[6a]O)(H){1|H<1>,3|C<3>}	O(CC[6a]C[4])	121.1400	1.144	22	121.1400	1.309	22	121.2524	1.009	42	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2H)(O)	C[4](C[4]C[6a]C[4]H)2(CC[6a]O)(H){1|H<1>,5|C<3>}	O(CC[6a]C[4])	121.7925	0.582	11	121.7925	0.338	11	121.2524	1.009	42	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]N[6a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[6a]C[6a]N[6a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]CH)2(CC[6a]O)(H){1|C<2>,1|H<1>}	O(CC[6a]C[4])	121.6135	0.804	2	121.6135	0.646	2	121.2524	1.009	42	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:1:	3:	N[5a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HS)(CN[5a]O)(H)	O(CN[5a]C[4])	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HS)(CN[5a]O)(H){2|H<1>}	O(CN[5a]C[4])	122.8280	0.756	8	122.8280	0.571	8	122.8280	0.571	8	121.5992	1.347	53	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:O-2:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2O)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(ON[5a])	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2O)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(ON[5a]){2|H<1>}	O(CC[6a]C[4])	120.1010	0.000	1	120.1010	0.000	1	120.1010	0.000	1	120.1010	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2C)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO){1|H<1>,3|C<3>}	O(CC[6a]C[4])	120.8750	0.000	1	120.8750	0.000	1	120.8750	0.000	1	119.8755	1.998	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[4]-4:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:	C(C[6a]C[6a]2)(C[4]C[4]2N)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO)	O(CC[6a]C[4])	C(C[6a]C[6a]2)(C[4]C[4]2N)(O)	C[4](C[4]C[4]HH)2(CC[6a]O)(NHO){2|H<1>}	O(CC[6a]C[4])	118.8760	0.000	1	118.8760	0.000	1	118.8760	0.000	1	119.8755	1.998	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:1:1:	3:3:4:3:	3:	C[4]-4:H-1:O-1:	C[4]-3:C[4]-3:C-4:C-3:	C-3:	C(C[4]C[4]2C)(H)(O)	C[4](C[4]C[4]N[5])(C[4]C[4]C)(CC[6a]HH)(CHO)	O(CC[4]H)	C(C[4]C[4]2C)(H)(O)	C[4](C[4]C[4]N[5])(C[4]C[4]C)(CC[6a]HH)(CHO){1|Br<1>,2|C<4>}	O(CC[4]H)	127.0400	0.000	1	127.0400	0.000	1	127.0400	0.000	1	127.0400	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:1:1:	4:4:3:1:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(O)2	C[4](C[4]C[4]CH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(O)2	C[4](C[4]C[4]CH)2(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)	118.1174	2.290	8	118.1174	5.246	8	117.9669	5.426	10	117.9669	5.426	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:1:1:	4:4:3:1:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(O)2	C[4](C[4]C[6a]C[4]H)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(O)2	C[4](C[4]C[6a]C[4]H)2(COO)(H){2|H<1>,4|C<3>}	O(CC[4]O)	117.3650	3.347	2	117.3650	11.205	2	117.9669	5.426	10	117.9669	5.426	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:1:1:	4:4:3:3:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(O)2	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(O)2	C[4](C[4]C[4]HH)2(COO)2{2|H<1>}	O(CC[4]O)	117.7708	1.672	34	117.7708	2.795	34	117.7708	2.795	34	117.7708	2.795	34	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:1:1:	4:4:4:3:	3:	C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:N-4:C-3:	C-3:	C(C[4]C[4]2N)(O)2	C[4](C[4]C[4]HH)2(NH3)(COO)	O(CC[4]O)	C(C[4]C[4]2N)(O)2	C[4](C[4]C[4]HH)2(NH3)(COO){1|C<4>,1|O<2>}	O(CC[4]O)	117.0440	0.393	2	117.0440	0.155	2	117.0440	0.155	2	117.0440	0.155	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:2:3:1:	3:	C[4]-4:O-2:O-1:	N[4,6a]-3:S[4]-2:C-3:H-1:	C-3:	C(C[4]N[4,6a]S[4]H)(OH)(O)	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H)	O(CC[4]O)	C(C[4]N[4,6a]S[4]H)(OH)(O)	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H){3|C<3>}	O(CC[4]O)	119.7990	0.000	1	119.7990	0.000	1	119.7990	0.000	1	119.7990	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:2:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-3:O[4]-2:C-4:C-3:	C-3:	C(C[4]C[4]O[4]C)(OC)(O)	C[4](C[4]C[4]C)(O[4]C[4])(CF3)(COO)	O(CC[4]O)	C(C[4]C[4]O[4]C)(OC)(O)	C[4](C[4]C[4]C)(O[4]C[4])(CF3)(COO){1|C<3>}	O(CC[4]O)	122.8850	0.000	1	122.8850	0.000	1	122.8850	0.000	1	122.8850	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H){1|Cu<4>}	O(CC[4]O)	125.0680	0.933	2	125.2410	0.525	3	125.2410	0.525	3	125.2410	0.525	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H){1|Ni<4>}	O(CC[4]O)	125.5870	0.000	1	125.2410	0.525	3	125.2410	0.525	3	125.2410	0.525	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6a]-3:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6a]C[4]H)(OH)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4,6a]C[4]H)(OH)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]CH)(COO)(H){1|H<1>,2|C<3>}	O(CC[4]O)	122.3100	0.000	1	122.3100	0.000	1	122.3100	0.000	1	123.6185	1.194	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CH)(COO)(H){1|N<3>,2|C<3>}	O(CC[4]O)	123.7420	0.000	1	123.7420	0.000	1	124.0547	0.649	3	123.6185	1.194	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CC)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CC)(COO)(H){2|C<3>}	O(CC[4]O)	123.4520	0.000	1	123.4520	0.000	1	124.0547	0.649	3	123.6185	1.194	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CP)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CP)(COO)(H){2|C<3>}	O(CC[4]O)	124.9700	0.000	1	124.9700	0.000	1	124.0547	0.649	3	123.6185	1.194	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4,6a]-3:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4,6a]C[4]C)(OC)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]HH)(COO)2	O(CC[4]O)	C(C[4]C[4,6a]C[4]C)(OC)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]HH)(COO)2{1|H<1>,2|C<3>}	O(CC[4]O)	125.9165	0.863	2	125.9165	0.745	2	125.9165	0.745	2	125.1676	1.226	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:	C[4]-4:O-2:O-1:	C[6a]-3:C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(C[4]C[4]C)(COO)	O(CC[4]O)	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(C[4]C[4]C)(COO){2|H<1>,3|C<3>}	O(CC[4]O)	125.6970	0.000	1	125.6970	0.000	1	125.5195	0.510	4	125.1676	1.226	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:	C[4]-4:O-2:O-1:	C[6a]-3:C[4]-4:C[4]-3:C-3:	C-3:	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(COO)	O(CC[4]O)	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(COO){2|H<1>,3|C<3>}	O(CC[4]O)	125.4603	0.862	3	125.4603	0.744	3	125.5195	0.510	4	125.1676	1.226	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:	C[4]-4:O-2:O-1:	C[6a]-3:C[4]-4:N[4]-3:C-3:	C-3:	C(C[4]C[6a]C[4]N[4])(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(N[4]C[4]C)(COO)	O(CC[4]O)	C(C[4]C[6a]C[4]N[4])(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(N[4]C[4]C)(COO){1|Cl<1>,1|H<1>,3|C<3>}	O(CC[4]O)	124.8170	0.000	1	124.8170	0.000	1	124.8170	0.000	1	125.1676	1.226	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:	C[4]-4:O-2:O-1:	N[4]-3:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](N[4]C[6a]C[4])(C[4]C[4]HH)(COO)2	O(CC[4]O)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](N[4]C[6a]C[4])(C[4]C[4]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[4]O)	123.8900	1.591	2	123.8900	2.531	2	123.8900	2.531	2	125.1676	1.226	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:O[4]-2:C-3:H-1:	C-3:	C(C[4]C[4,6]O[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(O[4]C[4])(COO)(H)	O(CC[4]O)	C(C[4]C[4,6]O[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(O[4]C[4])(COO)(H){1|O<1>,2|C<4>,4|H<1>}	O(CC[4]O)	125.6645	0.221	2	125.6645	0.049	2	125.6645	0.049	2	125.4100	0.219	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:O[4]-2:C-3:H-1:	C-3:	C(C[4]C[4]O[4]H)(OC)(O)	C[4](C[4]C[4]HO)(O[4]C[4])(COO)(H)	O(CC[4]O)	C(C[4]C[4]O[4]H)(OC)(O)	C[4](C[4]C[4]HO)(O[4]C[4])(COO)(H){1|C<4>,1|H<1>}	O(CC[4]O)	124.9010	0.000	1	124.9010	0.000	1	124.9010	0.000	1	125.4100	0.219	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-2:C-3:C-3:	C-3:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(COO)2	O(CC[4]O)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(COO)2{1|C<3>}	O(CC[4]O)	123.1040	0.935	2	123.1040	0.874	2	122.8567	0.620	3	122.8567	0.620	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-2:C-3:C-3:	C-3:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO)	O(CC[4]O)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO){3|C<3>}	O(CC[4]O)	122.3620	0.000	1	122.3620	0.000	1	122.8567	0.620	3	122.8567	0.620	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-2:P-4:C-3:	C-3:	C(C[4]C[4]N[4]P)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(PO3)(COO)	O(CC[4]O)	C(C[4]C[4]N[4]P)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(PO3)(COO){1|C<3>}	O(CC[4]O)	122.1540	0.000	1	122.1540	0.000	1	122.1540	0.000	1	122.0490	0.031	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:O[4]-2:C-4:C-3:	C-3:	C(C[4]C[4]O[4]C)(OH)(O)	C[4](C[4]C[4]BrC)(O[4]C[4])(CH3)(COO)	O(CC[4]O)	C(C[4]C[4]O[4]C)(OH)(O)	C[4](C[4]C[4]BrC)(O[4]C[4])(CH3)(COO){1|O<1>}	O(CC[4]O)	121.9965	0.213	2	121.9965	0.045	2	121.9965	0.045	2	122.0490	0.031	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:2:3:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[6a]-3:O[4]-2:C-3:	C-3:	C(C[4]C[4,5]C[6a]O[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[6a]C[6a]2)(O[4]C[4,5])(COO)	O(CC[4]O)	C(C[4]C[4,5]C[6a]O[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[6a]C[6a]2)(O[4]C[4,5])(COO){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(CC[4]O)	122.3370	0.065	2	122.3370	0.004	2	122.3370	0.004	2	122.8510	0.795	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:2:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:S-2:C-3:	C-3:	C(C[4]C[4]2S)(OC)(O)	C[4](C[4]C[6a]N[4]C)(C[4]N[4]O)(SC[6a])(COO)	O(CC[4]O)	C(C[4]C[4]2S)(OC)(O)	C[4](C[4]C[6a]N[4]C)(C[4]N[4]O)(SC[6a])(COO){3|C<3>}	O(CC[4]O)	123.8790	0.000	1	123.8790	0.000	1	123.8790	0.000	1	122.8510	0.795	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[6]2N[4])(C[4]N[4]O)(COO)(H)	O(CC[4]O)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[6]2N[4])(C[4]N[4]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[4]O)	123.9370	0.000	1	123.9370	0.000	1	123.9370	0.000	1	122.5944	3.053	7	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4,6]N[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(N[4]C[4]C)(COO)(H)	O(CC[4]O)	C(C[4]C[4,6]N[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(N[4]C[4]C)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[4]O)	124.8170	0.000	1	124.8170	0.000	1	124.8170	0.000	1	122.5944	3.053	7	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(COO)(H){1|C<4>}	O(CC[4]O)	123.8570	0.000	1	123.8570	0.000	1	123.8570	0.000	1	122.5944	3.053	7	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)(H)	O(CC[4]O)	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)(H){1|C<4>,1|H<1>}	O(CC[4]O)	122.5250	0.000	1	122.5250	0.000	1	121.3875	1.384	4	122.5944	3.053	7	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(COO)(H)	O(CC[4]O)	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(COO)(H){2|H<1>}	O(CC[4]O)	120.5310	1.030	2	120.5310	1.060	2	121.3875	1.384	4	122.5944	3.053	7	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(COO)(H)	O(CC[4]O)	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(COO)(H){2|H<1>}	O(CC[4]O)	121.9630	0.000	1	121.9630	0.000	1	121.3875	1.384	4	122.5944	3.053	7	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C-3:	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO)	O(CC[4]O)	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO){1|C<4>,1|O<2>,2|O<1>}	O(CC[4]O)	121.3810	0.000	1	121.3810	0.000	1	123.8492	2.722	4	123.7232	1.511	11	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C-3:	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO)	O(CC[4]O)	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO){1|C<4>,1|O<2>,2|O<1>}	O(CC[4]O)	124.6720	0.149	3	124.6720	0.022	3	123.8492	2.722	4	123.7232	1.511	11	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-3:C[6a]-3:C-3:	C-3:	C(C[4]C[4,6]C[6a]C[4])(OC)(O)	C[4](C[4,6]C[6,6a]N[4,6]H)(C[4]N[4,6]O)(C[6a]C[6a]2)(COO)	O(CC[4]O)	C(C[4]C[4,6]C[6a]C[4])(OC)(O)	C[4](C[4,6]C[6,6a]N[4,6]H)(C[4]N[4,6]O)(C[6a]C[6a]2)(COO){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O(CC[4]O)	124.4530	0.000	1	124.4530	0.000	1	124.4530	0.000	1	123.7232	1.511	11	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:C-3:	C-3:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)2	O(CC[4]O)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)2{1|C<3>,1|H<1>}	O(CC[4]O)	123.5528	0.890	4	123.5528	0.792	4	123.5175	1.219	6	123.7232	1.511	11	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:C-3:	C-3:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(COO)2	O(CC[4]O)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(COO)2{1|H<1>,3|C<3>}	O(CC[4]O)	123.4470	1.925	2	123.4470	3.705	2	123.5175	1.219	6	123.7232	1.511	11	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:C-4:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO){1|C<4>,2|C<3>}	O(CC[4]O)	123.8940	0.000	1	123.7138	0.529	4	123.7138	0.529	4	123.7138	0.529	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:C-4:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO){3|C<3>}	O(CC[4]O)	123.6537	0.879	3	123.7138	0.529	4	123.7138	0.529	4	123.7138	0.529	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[3,4]-4:C[4,5]-4:C-3:H-1:	C-3:	C(C[4]C[3,4]C[4,5]H)(OC)(O)	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H)	O(CC[4]O)	C(C[4]C[3,4]C[4,5]H)(OC)(O)	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H){3|C<3>,5|H<1>}	O(CC[4]O)	124.2910	0.000	1	124.2910	0.000	1	124.2910	0.000	1	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,4]-4:C[4,5]-4:C-3:H-1:	C-3:	C(C[4]C[4,4]C[4,5]H)(OC)(O)	C[4](C[4,4]C[4,4,5]C[3,4]H)(C[4,5]C[4,4,5]C[5]H)(COO)(H)	O(CC[4]O)	C(C[4]C[4,4]C[4,5]H)(OC)(O)	C[4](C[4,4]C[4,4,5]C[3,4]H)(C[4,5]C[4,4,5]C[5]H)(COO)(H){2|C<4>,2|O<2>,3|H<1>}	O(CC[4]O)	124.5990	0.000	1	124.5990	0.000	1	124.5990	0.000	1	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,5,6]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,5,6]C[4]H)(OC)(O)	C[4](C[4,5,6]C[4,6]N[5,6]S[5])(C[4]C[4,6]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4,5,6]C[4]H)(OC)(O)	C[4](C[4,5,6]C[4,6]N[5,6]S[5])(C[4]C[4,6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[4]O)	124.5890	0.000	1	124.5890	0.000	1	124.5890	0.000	1	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:F-1:	C-3:	C(C[4]C[4,5]C[4]F)(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(COO)(F)	O(CC[4]O)	C(C[4]C[4,5]C[4]F)(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(COO)(F){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[4]O)	124.2710	0.000	1	124.2710	0.000	1	124.2710	0.000	1	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,5]C[4]H)(OC)(O)	C[4](C[4,5]C[4,5]N[5]C)(C[4]C[4,5]C[6a]H)(COO)(H)	O(CC[4]O)	C(C[4]C[4,5]C[4]H)(OC)(O)	C[4](C[4,5]C[4,5]N[5]C)(C[4]C[4,5]C[6a]H)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[4]O)	124.5170	0.395	2	124.5170	0.156	2	124.9210	0.346	6	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,5]C[4]H)(OH)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4,5]C[4]H)(OH)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(COO)(H){1|C<4>,1|S<4>,3|H<1>}	O(CC[4]O)	125.1230	0.601	4	125.1230	0.361	4	124.9210	0.346	6	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:Br-1:	C-3:	C(C[4]C[4,6]C[4]Br)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]BrC)(COO)(Br)	O(CC[4]O)	C(C[4]C[4,6]C[4]Br)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]BrC)(COO)(Br){2|C<4>,3|H<1>}	O(CC[4]O)	123.7080	1.075	2	123.7080	1.155	2	123.7080	1.155	2	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,5,6]C[6,6a]H)(C[4]C[4,5,6]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,5,6]C[6,6a]H)(C[4]C[4,5,6]CH)(COO)(H){1|N<3>,1|S<2>,2|C<3>}	O(CC[4]O)	125.5320	0.000	1	125.5320	0.000	1	125.2167	0.339	6	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]C)(C[4]C[4,6]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]C)(C[4]C[4,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[4]O)	126.1420	0.000	1	126.1420	0.000	1	125.2167	0.339	6	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(COO)(H)	O(CC[4]O)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(COO)(H){2|C<4>,3|H<1>}	O(CC[4]O)	124.4160	0.000	1	124.4160	0.000	1	125.2167	0.339	6	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	O(CC[4]O)	125.0700	0.126	3	125.0700	0.016	3	125.2167	0.339	6	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H){2|H<1>}	O(CC[4]O)	124.7450	0.000	1	124.7450	0.000	1	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(H){2|H<1>}	O(CC[4]O)	125.5010	0.000	1	125.5010	0.000	1	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HN)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HN)(COO)(H){1|C<4>,1|H<1>}	O(CC[4]O)	125.9340	0.846	2	125.9340	0.715	2	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)	126.2880	0.000	1	125.0000	1.270	3	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H){1|H<1>,1|N<4>}	O(CC[4]O)	124.3560	0.226	2	125.0000	1.270	3	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H){1|H<1>,1|O<2>}	O(CC[4]O)	123.2660	0.000	1	125.0280	2.356	3	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H){2|H<1>}	O(CC[4]O)	125.9090	0.235	2	125.0280	2.356	3	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)2(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)	126.1430	0.000	1	126.1430	0.000	1	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H){1|H<1>,2|O<2>,3|C<3>}	O(CC[4]O)	125.6430	0.475	2	125.6430	0.226	2	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)	124.8300	0.000	1	124.8300	0.000	1	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	O(CC[4]O)	125.0547	1.203	4	125.0547	1.447	4	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)	125.6310	0.000	1	125.6310	0.000	1	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H){1|H<1>,5|C<3>}	O(CC[4]O)	125.9099	0.497	8	125.9099	0.247	8	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OC[6a])(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OC[6a])(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[4]O)	127.4210	0.000	1	127.4210	0.000	1	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4,4]HH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4,4]HH)2(COO)(H){2|C<4>}	O(CC[4]O)	124.6767	0.241	4	124.6767	0.058	4	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)	125.8060	0.000	1	124.6305	2.764	2	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H){1|O<1>}	O(CC[4]O)	123.4550	0.000	1	124.6305	2.764	2	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CH)2(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)	123.3388	0.577	25	123.3388	0.333	25	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)	124.3680	1.564	2	124.3680	2.446	2	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H){1|B<3>,1|C<4>}	O(CC[4]O)	123.1555	0.827	4	123.4513	0.589	7	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H){1|O<1>}	O(CC[4]O)	123.1840	0.000	1	123.4513	0.589	7	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H){2|H<1>}	O(CC[4]O)	124.1765	0.086	2	123.4513	0.589	7	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H){1|H<1>,2|O<2>,3|C<3>}	O(CC[4]O)	123.4210	0.287	2	123.4210	0.082	2	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)	126.7000	0.000	1	126.7000	0.000	1	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)	123.4782	0.495	6	123.4782	0.245	6	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H){1|H<1>,5|C<3>}	O(CC[4]O)	122.9603	0.949	16	122.7987	1.017	18	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H)	O(CC[4]O)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H){2|H<1>,4|C<3>}	O(CC[4]O)	121.5055	0.114	2	122.7987	1.017	18	124.0435	1.875	95	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]CC)(COO)(H)	O(CC[4]O)	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]CC)(COO)(H){2|H<1>}	O(CC[4]O)	120.9790	0.000	1	120.9790	0.000	1	120.9790	0.000	1	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:	C[4]-4:O-2:O-1:	N[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(OC)(O)	C[4](N[4]C[4]C[5]C)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)	C(C[4]C[4]N[4]H)(OC)(O)	C[4](N[4]C[4]C[5]C)(C[4]C[4]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[4]O)	124.6205	2.570	2	124.6205	6.607	2	124.6205	6.607	2	124.1409	1.828	116	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:C-2:	C-3:	C(C[4]C[4,6]C[4]C)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CH)(COO)(CN)	O(CC[4]O)	C(C[4]C[4,6]C[4]C)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CH)(COO)(CN){2|C<4>,3|H<1>}	O(CC[4]O)	123.8360	0.000	1	123.8360	0.000	1	123.8360	0.000	1	122.9708	0.985	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-2:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(CN)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(CN){2|H<1>}	O(CC[4]O)	122.8317	1.146	6	122.8317	1.314	6	122.7816	1.112	7	122.9708	0.985	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-2:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(CN)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(CN){2|H<1>}	O(CC[4]O)	122.4810	0.000	1	122.4810	0.000	1	122.7816	1.112	7	122.9708	0.985	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:O-2:	C-3:	C(C[4]C[4]2O)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(OH)	O(CC[4]O)	C(C[4]C[4]2O)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(OH){2|H<1>}	O(CC[4]O)	123.4300	0.000	1	123.4300	0.000	1	123.4300	0.000	1	122.9708	0.985	9	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:N-2:O-1:	C[4]-4:C[4]-4:C[6]-3:C-3:	C-3:	C(C[4]C[4]2C[6])(NC[6])(O)	C[4](C[4]C[4]C[6]H)2(C[6]C[6]2)(CNO)	O(CC[4]N)	C(C[4]C[4]2C[6])(NC[6])(O)	C[4](C[4]C[4]C[6]H)2(C[6]C[6]2)(CNO){6|C<2>}	O(CC[4]N)	121.4600	0.000	1	121.4600	0.000	1	121.4600	0.000	1	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[4,4,5]C[5,6a]H)(C[4]C[4,4,5]HH)(COO)2	O(CC[4]O)	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[4,4,5]C[5,6a]H)(C[4]C[4,4,5]HH)(COO)2{2|C<3>,2|C<4>}	O(CC[4]O)	124.0720	1.451	4	124.0720	2.105	4	123.8635	2.116	6	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]HH)(COO)2	O(CC[4]O)	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]HH)(COO)2{3|C<3>}	O(CC[4]O)	123.4465	1.934	2	123.4465	3.740	2	123.8635	2.116	6	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:N-3:	C-3:	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH)	O(CC[4]O)	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH){1|H<1>,2|C<4>}	O(CC[4]O)	124.2920	0.000	1	124.2920	0.000	1	124.8930	0.722	2	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:N-3:	C-3:	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH)	O(CC[4]O)	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[4]O)	125.4940	0.000	1	125.4940	0.000	1	124.8930	0.722	2	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO){1|H<1>,3|C<3>}	O(CC[4]O)	125.3310	0.000	1	125.3310	0.000	1	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HN)(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HN)(COO)2{3|C<3>}	O(CC[4]O)	124.4730	2.568	2	124.4730	6.596	2	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(OCu)(O)	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(OCu)(O)	C[4](C[4]C[4]HH)2(COO)2{2|H<1>}	O(CC[4]O)	120.4745	1.122	2	120.4745	1.259	2	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]HH)2(COO)2{2|H<1>}	O(CC[4]O)	122.0054	2.129	9	122.0054	4.532	9	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(OPd)(O)	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(OPd)(O)	C[4](C[4]C[4]HH)2(COO)2{2|H<1>}	O(CC[4]O)	121.1283	0.764	6	121.1283	0.583	6	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(OPt)(O)	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(OPt)(O)	C[4](C[4]C[4]HH)2(COO)2{1|H<1>,1|O<2>}	O(CC[4]O)	120.0160	1.461	6	120.0459	1.496	27	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(OPt)(O)	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(OPt)(O)	C[4](C[4]C[4]HH)2(COO)2{2|H<1>}	O(CC[4]O)	120.0545	1.188	21	120.0459	1.496	27	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(ORu)(O)	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)	C(C[4]C[4]2C)(ORu)(O)	C[4](C[4]C[4]HH)2(COO)2{2|H<1>}	O(CC[4]O)	121.0790	0.539	4	121.0790	0.290	4	120.8941	3.269	51	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:	C(C[4]C[4]2N)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH)	O(CC[4]O)	C(C[4]C[4]2N)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH){2|H<1>}	O(CC[4]O)	123.9372	0.262	5	123.9372	0.069	5	123.9372	0.069	5	121.5341	4.374	65	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:	C[4]-4:O-2:O-1:	C[4,6,6]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4,6,6]C[4]C)(OC[6])(O)	C[4](C[4,6,6]C[4,3x6]C[6]2)(C[4]C[4,3x6]HH)(CH3)(COO)	O(CC[4]O)	C(C[4]C[4,6,6]C[4]C)(OC[6])(O)	C[4](C[4,6,6]C[4,3x6]C[6]2)(C[4]C[4,3x6]HH)(CH3)(COO){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	O(CC[4]O)	122.7460	0.000	1	122.7460	0.000	1	122.7460	0.000	1	124.2841	2.745	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]B[5]C[4]H)(C[4]C[4]HH)(CC[6a]HO)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]B[5]C[4]H)(C[4]C[4]HH)(CC[6a]HO)(COO){2|H<1>,2|O<2>}	O(CC[4]O)	124.6820	0.000	1	124.6820	0.000	1	124.9114	2.449	7	124.2841	2.745	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CH3)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CH3)(COO){2|H<1>}	O(CC[4]O)	125.5790	0.000	1	125.5790	0.000	1	124.9114	2.449	7	124.2841	2.745	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(COO){1|O<1>}	O(CC[4]O)	123.6640	0.000	1	123.6640	0.000	1	124.9114	2.449	7	124.2841	2.745	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]IrC)(C[4]C[4]CC)(CCHH)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]IrC)(C[4]C[4]CC)(CCHH)(COO){1|Ir<6>,1|C<3>}	O(CC[4]O)	126.5135	0.295	2	126.5135	0.087	2	124.9114	2.449	7	124.2841	2.745	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CH3)(COO)	O(CC[4]O)	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CH3)(COO){1|C<3>,1|H<1>}	O(CC[4]O)	123.7140	2.134	2	123.7140	4.554	2	124.9114	2.449	7	124.2841	2.745	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:N-4:C-3:	C-3:	C(C[4]C[4]2N)(OH)(O)	C[4](C[4]C[4]HH)2(NH3)(COO)	O(CC[4]O)	C(C[4]C[4]2N)(OH)(O)	C[4](C[4]C[4]HH)2(NH3)(COO){1|C<4>,1|O<2>}	O(CC[4]O)	122.8575	0.904	2	122.8575	0.818	2	122.8575	0.818	2	124.2841	2.745	10	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	3:3:4:3:	3:	C[4]-4:N-3:O-1:	C[6a]-3:N[4]-3:C[4]-4:C-3:	C-3:	C(C[4]C[6a]C[4]N[4])(NCH)(O)	C[4](C[6a]C[6a]N[6a])(N[4]C[6a]C[4])(C[4]C[4]CH)(CNO)	O(CC[4]N)	C(C[4]C[6a]C[4]N[4])(NCH)(O)	C[4](C[6a]C[6a]N[6a])(N[4]C[6a]C[4])(C[4]C[4]CH)(CNO){1|H<1>,1|O<1>,4|C<3>}	O(CC[4]N)	118.9540	0.000	1	118.9540	0.000	1	118.9540	0.000	1	118.9540	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	3:4:3:3:	3:	C[4]-4:N[4]-3:O-1:	C[6a]-3:C[4]-4:N[4]-3:C-3:	C-3:	C(C[4]C[6a]C[4]N[4])(N[4]C[4]2)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(N[4]C[4]C)(CN[4]O)	O(CC[4]N[4])	C(C[4]C[6a]C[4]N[4])(N[4]C[4]2)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(N[4]C[4]C)(CN[4]O){2|C<3>,4|H<1>}	O(CC[4]N[4])	119.3450	3.089	2	119.3450	9.540	2	119.3450	9.540	2	119.3450	9.540	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	3:4:4:3:	3:	C[4]-4:N-3:O-1:	N[6,6]-3:C[4]-4:C[4]-4:C-3:	C-3:	C(C[4]N[6,6]C[4]2)(NCH)(O)	C[4](N[6,6]C[6,6]2)(C[4]C[4]HH)2(CNO)	O(CC[4]N)	C(C[4]N[6,6]C[4]2)(NCH)(O)	C[4](N[6,6]C[6,6]2)(C[4]C[4]HH)2(CNO){2|C<3>,2|C<4>,4|H<1>}	O(CC[4]N)	122.1030	0.000	1	122.1030	0.000	1	122.1030	0.000	1	122.1030	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:2:3:1:	3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:O[4]-2:C-3:H-1:	C-3:	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]C)(O[4]C[4])(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]C)(O[4]C[4])(CC[6a]O)(H){1|O<1>,2|C<3>}	O(CC[6a]C[4])	117.1800	0.000	1	117.1800	0.000	1	117.1800	0.000	1	119.6825	12.525	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:2:3:1:	3:	C[4]-4:N[5]-3:O-1:	C[4]-4:O[4]-2:C-3:H-1:	C-3:	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	C[4](C[4]C[4]HN)(O[4]C[4])(CN[5]O)(H)	O(CC[4]N[5])	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	C[4](C[4]C[4]HN)(O[4]C[4])(CN[5]O)(H){2|H<1>}	O(CC[4]N[5])	122.1850	0.000	1	122.1850	0.000	1	122.1850	0.000	1	119.6825	12.525	2	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:2:3:	3:	C[4]-4:C[6a]-3:O-1:	C[4,5]-4:C[6a]-3:O[4]-2:C-3:	C-3:	C(C[4]C[4,5]C[6a]O[4])(C[6a]C[6a]2)(O)	C[4](C[4,5]C[5,6a]C[4,5]C)(C[6a]C[6a]2)(O[4]C[4,5])(CC[6a]O)	O(CC[6a]C[4])	C(C[4]C[4,5]C[6a]O[4])(C[6a]C[6a]2)(O)	C[4](C[4,5]C[5,6a]C[4,5]C)(C[6a]C[6a]2)(O[4]C[4,5])(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6a]C[4])	117.8000	0.000	1	117.8000	0.000	1	117.8000	0.000	1	117.8000	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:N[4,5]-3:C-3:H-1:	C-3:	C(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4,5]C[6a]H)(N[4,5]C[4,5]C[5])(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4,5]C[6a]H)(N[4,5]C[4,5]C[5])(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]C[4])	120.0590	0.000	1	120.0590	0.000	1	120.0590	0.000	1	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]CH)(N[4]C[4]O)(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]CH)(N[4]C[4]O)(CC[6a]O)(H){1|O<1>}	O(CC[6a]C[4])	119.6940	0.000	1	119.6940	0.000	1	120.1635	0.441	2	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[4]C[4]N[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[4])	120.6330	0.000	1	120.6330	0.000	1	120.1635	0.441	2	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NCC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]N)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NCC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]N)(CNO)(H){1|C<3>}	O(CC[4]N)	120.3400	0.000	1	120.3400	0.000	1	121.1382	0.442	6	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NCO)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NCO)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H){1|C<4>}	O(CC[4]N)	121.9020	0.018	2	121.9020	0.000	2	121.1382	0.442	6	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H){1|C<4>}	O(CC[4]N)	120.8950	0.339	3	120.8950	0.115	3	121.1382	0.442	6	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]N[4]H)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H){2|H<1>}	O(CC[4]N)	120.6320	0.000	1	120.6320	0.000	1	120.4127	0.639	9	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]N[4]H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H){2|H<1>}	O(CC[4]N)	120.3386	1.104	5	120.3386	1.219	5	120.4127	0.639	9	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]N[4]H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CNO)(H){2|C<3>,2|H<1>}	O(CC[4]N)	120.7750	0.000	1	120.7750	0.000	1	120.4127	0.639	9	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H){1|O<1>}	O(CC[4]N)	120.2470	0.000	1	120.3070	0.007	2	120.4127	0.639	9	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H){2|H<1>}	O(CC[4]N)	120.3670	0.000	1	120.3070	0.007	2	120.4127	0.639	9	120.6072	0.617	18	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:2:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:O-2:	C-3:	C(C[4]C[4]2O)(NCH)(O)	C[4](C[4]C[5]N[4]H)(C[4]N[4]O)(CNO)(OC)	O(CC[4]N)	C(C[4]C[4]2O)(NCH)(O)	C[4](C[4]C[5]N[4]H)(C[4]N[4]O)(CNO)(OC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[4]N)	119.7160	0.000	1	119.7160	0.000	1	119.7160	0.000	1	119.7160	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:3:3:	3:	C[4]-4:C[6a]-3:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C-3:	C(C[4]C[4,5]N[4]C)(C[6a]C[6a]2)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO)	O(CC[6a]C[4])	C(C[4]C[4,5]N[4]C)(C[6a]C[6a]2)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO){1|C<4>,1|O<2>,2|O<1>}	O(CC[6a]C[4])	116.5003	0.716	3	116.5003	0.513	3	116.5003	0.513	3	116.5003	0.513	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:4:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[6a]-3:C[4]-4:C-3:	C-3:	C(C[4]C[6a]C[4]2)(NCS)(O)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(C[4]C[4]HH)(CNO)	O(CC[4]N)	C(C[4]C[6a]C[4]2)(NCS)(O)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(C[4]C[4]HH)(CNO){3|H<1>,5|C<3>}	O(CC[4]N)	121.7930	0.000	1	121.7930	0.000	1	121.7930	0.000	1	120.6130	1.071	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:3:4:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-4:C-3:	C-3:	C(C[4]C[4]N[4]C)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CH3)(CNO)	O(CC[4]N)	C(C[4]C[4]N[4]C)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CH3)(CNO){2|H<1>}	O(CC[4]N)	120.0230	0.229	2	120.0230	0.052	2	120.0230	0.052	2	120.6130	1.071	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCH)(O)	C[4](C[4]C[6a]C[4]H)2(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CCH)(O)	C[4](C[4]C[6a]C[4]H)2(CCO)(H){1|H<1>,5|C<3>}	O(CC[4]C)	122.4905	0.022	2	122.4905	0.000	2	122.4905	0.000	2	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:C[6a]-3:O-1:	C[4]-4:S[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]S[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H)	O(CC[6a]C[4])	C(C[4]C[4]S[4]H)(C[6a]C[6a]2)(O)	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H){1|C<3>,1|H<1>}	O(CC[6a]C[4])	119.9868	0.187	4	119.9868	0.035	4	119.9868	0.035	4	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4,5]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,5]C[4]H)(NC[6a]H)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(CNO)(H)	O(CC[4]N)	C(C[4]C[4,5]C[4]H)(NC[6a]H)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(CNO)(H){1|H<1>,2|C<4>}	O(CC[4]N)	122.3430	0.000	1	122.3430	0.000	1	122.3430	0.000	1	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(NCH)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a]H)(CNO)(H)	O(CC[4]N)	C(C[4]C[4,6]C[4]H)(NCH)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a]H)(CNO)(H){2|C<4>,4|C<3>}	O(CC[4]N)	120.5960	0.000	1	120.5960	0.000	1	120.5960	0.000	1	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:F-1:	C-3:	C(C[4]C[4]2F)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(F)	O(CC[4]N)	C(C[4]C[4]2F)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(F){2|H<1>}	O(CC[4]N)	118.9240	0.000	1	118.9240	0.000	1	118.9240	0.000	1	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CNO)(H){2|H<1>}	O(CC[4]N)	123.0700	0.000	1	123.0700	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	O(CC[4]N)	123.5490	0.000	1	122.9015	0.839	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	O(CC[4]N)	122.2540	0.000	1	122.9015	0.839	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H){2|H<1>}	O(CC[4]N)	120.5415	0.568	2	120.5415	0.322	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	O(CC[4]N)	122.3580	0.000	1	122.3580	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]CH)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]CH)2(CNO)(H){1|C<3>,1|H<1>}	O(CC[4]N)	124.1340	0.000	1	124.1340	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[4]N)	123.6870	0.000	1	123.8565	0.057	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H){2|H<1>,3|C<4>}	O(CC[4]N)	124.0260	0.000	1	123.8565	0.057	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]HH)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]HH)2(CNO)(H){1|C<3>,1|H<1>}	O(CC[4]N)	121.5720	0.000	1	121.5720	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]SiH)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]SiH)2(CNO)(H){2|H<1>}	O(CC[4]N)	122.7490	0.000	1	122.7490	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[5a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[5a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	O(CC[4]N)	123.0550	0.000	1	123.0550	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H){1|H<1>,3|C<3>}	O(CC[4]N)	121.2985	0.320	2	121.2985	0.103	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CNO)(H){1|H<1>,3|C<3>}	O(CC[4]N)	121.9100	0.000	1	121.9100	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	O(CC[4]N)	123.0170	0.000	1	123.5850	0.386	6	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	O(CC[4]N)	123.6986	0.621	5	123.5850	0.386	6	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NHH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NHH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	O(CC[4]N)	120.1295	1.128	2	120.1295	1.272	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H){1|H<1>,3|C<3>}	O(CC[4]N)	122.1290	0.617	2	122.1290	0.380	2	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	O(CC[4]N)	122.1060	0.000	1	122.1060	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:1:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NN[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H)	O(CC[4]N)	C(C[4]C[4]2H)(NN[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H){2|H<1>}	O(CC[4]N)	121.1780	0.000	1	121.1780	0.000	1	122.4206	1.706	27	122.0041	2.214	36	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:2:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-2:	C-3:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NC)	O(CC[4]N)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NC){2|H<1>}	O(CC[4]N)	120.6440	0.000	1	120.6440	0.000	1	120.6440	0.000	1	120.6440	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:	C(C[4]C[4]2C)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)2	O(CC[4]N)	C(C[4]C[4]2C)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)2{2|H<1>}	O(CC[4]N)	120.1210	2.963	2	120.1210	8.778	2	120.1210	8.778	2	120.1196	1.621	16	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH)	O(CC[4]N)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH){2|H<1>}	O(CC[4]N)	122.0060	0.000	1	122.0060	0.000	1	120.2241	1.128	13	120.1196	1.621	16	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NCH)	O(CC[4]N)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NCH){2|H<1>}	O(CC[4]N)	120.0985	0.639	2	120.0985	0.408	2	120.2241	1.128	13	120.1196	1.621	16	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	O(CC[4]N)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	O(CC[4]N)	119.5962	0.477	5	119.5962	0.228	5	120.2241	1.128	13	120.1196	1.621	16	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:	C(C[4]C[4]2N)(NC[4]H)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	O(CC[4]N)	C(C[4]C[4]2N)(NC[4]H)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	O(CC[4]N)	120.5458	1.277	5	120.5458	1.631	5	120.2241	1.128	13	120.1196	1.621	16	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:3:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:N[5]-3:C-3:	C-3:	C(C[4]C[4]2N[5])(NCH)(O)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(CNO)	O(CC[4]N)	C(C[4]C[4]2N[5])(NCH)(O)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(CNO){1|C<4>,1|N<3>,2|H<1>,2|O<1>}	O(CC[4]N)	118.7590	0.000	1	118.7590	0.000	1	118.7590	0.000	1	120.1196	1.621	16	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:4:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(CNO)	O(CC[4]N)	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(CNO){2|H<1>}	O(CC[4]N)	122.0055	1.190	2	122.0055	1.416	2	122.2680	0.915	3	122.2680	0.915	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:3:1:	4:4:4:3:	3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CHHO)(CNO)	O(CC[4]N)	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CHHO)(CNO){2|C<3>,2|H<1>}	O(CC[4]N)	122.7930	0.000	1	122.7930	0.000	1	122.2680	0.915	3	122.2680	0.915	3	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:3:3:1:	3:	C[3]-4:C[4]-4:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[3]O)(H)	O(CC[3]C[4])	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	C[4](C[4]O[4]CH)(C[4]O[4]O)(CC[3]O)(H)	O(CC[3]C[4])	118.4800	0.000	1	118.4800	0.000	1	118.4800	0.000	1	119.4720	3.324	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:3:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(CC3)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCO)(H)	O(CC[4]C)	C(C[4]C[4]N[4]H)(CC3)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCO)(H){1|O<1>}	O(CC[4]C)	119.1000	0.000	1	119.1000	0.000	1	119.1000	0.000	1	119.4720	3.324	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:3:3:1:	3:	C[4]-4:C[3]-4:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CC[3]O)(H)	O(CC[3]C[4])	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CC[3]O)(H){1|O<1>}	O(CC[3]C[4])	118.1640	0.000	1	118.1640	0.000	1	120.1540	7.920	2	119.4720	3.324	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:3:3:1:	3:	C[4]-4:C[3]-4:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]H)(CC[3]O)(H)	O(CC[3]C[4])	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[4](C[4]C[4]CH)(N[4]C[4]H)(CC[3]O)(H){1|O<1>}	O(CC[3]C[4])	122.1440	0.000	1	122.1440	0.000	1	120.1540	7.920	2	119.4720	3.324	4	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:3:3:3:	3:	C[4]-4:C[3]-4:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C-3:	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO)	O(CC[3]C[4])	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO){1|C<4>,1|O<2>,2|O<1>}	O(CC[3]C[4])	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCHH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CCHH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCO)(H){2|C<4>}	O(CC[4]C)	121.3656	0.237	5	121.3656	0.056	5	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CClHH)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CClHH)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	O(CC[4]C)	123.9460	0.000	1	123.9460	0.000	1	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H){1|C<2>,1|H<1>}	O(CC[4]C)	121.3200	0.000	1	121.6347	0.135	3	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H){1|C<3>,1|H<1>}	O(CC[4]C)	122.0390	0.000	1	121.6347	0.135	3	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CH3)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CCO)(H){1|C<4>,1|H<1>}	O(CC[4]C)	121.5450	0.000	1	121.6347	0.135	3	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CHHO)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CHHO)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	O(CC[4]C)	123.1200	0.000	1	123.1200	0.000	1	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CN[5]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CN[5]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	O(CC[4]C)	124.7960	0.000	1	124.7960	0.000	1	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C-4:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CN[6]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H)	O(CC[4]C)	C(C[4]C[4]2H)(CN[6]HH)(O)	C[4](C[4]C[4]HH)2(CCO)(H){1|C<3>,1|C<4>}	O(CC[4]C)	122.2510	0.047	2	122.2510	0.002	2	122.1612	1.296	13	122.1612	1.296	13	122.0136	6.381	466	122.1665	6.666	626
930	478	863	0:SP2_SP2_SP3	C	C[4]	O	4:4:1:	4:4:3:2:	3:	C[4]-4:C-4:O-1:	C[4,6]-4:C[4]-4:C-3:O-2:	C-3:	C(C[4]C[4,6]C[4]O)(CH3)(O)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC)	O(CC[4]C)	C(C[4]C[4,6]C[4]O)(CH3)(O)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC){1|Cl<1>,3|C<3>}	O(CC[4]C)	119.1650	0.000	1	119.1650	0.000	1	119.1650	0.000	1	119.1650	0.000	1	122.0136	6.381	466	122.1665	6.666	626
930	478	893	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:H-1:	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(COO)	O(CC[3x4,3x6]O)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)(H)	115.9710	0.000	1	115.9710	0.000	1	116.2427	2.957	7	116.2427	2.957	7	113.4192	10.188	28	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:1:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:H-1:	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO)	O(CC[3x4,3x6]O)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(OH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)(H)	116.2880	1.879	6	116.2880	3.531	6	116.2427	2.957	7	116.2427	2.957	7	113.4192	10.188	28	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C)(C[3x4,3x6]C[3x4,3x6]2H)2(COO)	O(CC[3x4,3x6]O)(CH3)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C)(C[3x4,3x6]C[3x4,3x6]2H)2(COO){2|C<4>,2|H<1>}	O(CC[3x4,3x6]O)(CH3)	111.1200	0.066	2	111.1200	0.004	2	111.0857	0.485	17	111.0857	0.485	17	113.4192	10.188	28	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2F)(C[3x4,3x6]C[3x4,3x6]2H)2(COO)	O(CC[3x4,3x6]O)(CH3)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2F)(C[3x4,3x6]C[3x4,3x6]2H)2(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)(CH3)	111.5590	0.000	1	111.5590	0.000	1	111.0857	0.485	17	111.0857	0.485	17	113.4192	10.188	28	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO)	O(CC[3x4,3x6]O)(CH3)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO){1|C<4>,1|F<1>,2|H<1>}	O(CC[3x4,3x6]O)(CH3)	110.3390	0.000	1	111.0470	0.577	14	111.0857	0.485	17	111.0857	0.485	17	113.4192	10.188	28	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4,3x6]-4:O-2:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO)	O(CC[3x4,3x6]O)(CH3)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)(CH3)	111.1015	0.762	13	111.0470	0.577	14	111.0857	0.485	17	111.0857	0.485	17	113.4192	10.188	28	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4,3x6]	O	4:2:2:	4:4:4:3:	3:2:	C[3x4,3x6]-4:O-2:O-2:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:H-2:	C(C[3x4,3x6]C[3x4,3x6]3)(OH)2	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO)	O(CC[3x4,3x6]O)(HH)	C(C[3x4,3x6]C[3x4,3x6]3)(OH)2	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(COO){1|C<4>,3|H<1>}	O(CC[3x4,3x6]O)(HH)	118.3953	0.847	4	118.3953	0.717	4	118.3953	0.717	4	118.3953	0.717	4	113.4192	10.188	28	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4,6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4,6]-4:O-2:O-1:	C[4,4,5,3x6]-4:C[4,4,5,3x6]-4:C[3x4,6]-4:C-3:	C-3:C-4:	C(C[3x4,6]C[4,4,5,3x6]2C[3x4,6])(OC)(O)	C[3x4,6](C[4,4,5,3x6]C[4,4,5,3x6]C[4,5,5,6,6]H)2(C[3x4,6]C[4,4,5,3x6]2H)(COO)	O(CC[3x4,6]O)(CH3)	C(C[3x4,6]C[4,4,5,3x6]2C[3x4,6])(OC)(O)	C[3x4,6](C[4,4,5,3x6]C[4,4,5,3x6]C[4,5,5,6,6]H)2(C[3x4,6]C[4,4,5,3x6]2H)(COO){2|C<4>,3|H<1>}	O(CC[3x4,6]O)(CH3)	111.6380	0.000	1	111.6380	0.000	1	111.6380	0.000	1	111.6380	0.000	1	111.6380	0.000	1	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:1:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:H-1:	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(COO)	O(CC[3x4]O)(H)	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(COO){1|C<3>}	O(CC[3x4]O)(H)	112.8921	0.178	8	112.8921	0.032	8	113.2484	1.912	10	113.2484	1.912	10	112.4365	2.201	17	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:1:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:H-1:	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO)	O(CC[3x4]O)(H)	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO){1|F<1>}	O(CC[3x4]O)(H)	117.1140	0.000	1	114.6735	11.912	2	113.2484	1.912	10	113.2484	1.912	10	112.4365	2.201	17	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:1:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:H-1:	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO)	O(CC[3x4]O)(H)	C(C[3x4]C[4,4]3)(OH)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO){1|N<3>}	O(CC[3x4]O)(H)	112.2330	0.000	1	114.6735	11.912	2	113.2484	1.912	10	113.2484	1.912	10	112.4365	2.201	17	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:C-4:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]ClH)(C[4,4]C[3x4]HH)(COO)	O(CC[3x4]O)(CH3)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]ClH)(C[4,4]C[3x4]HH)(COO){1|C<3>}	O(CC[3x4]O)(CH3)	110.7180	0.109	2	110.7180	0.012	2	111.2766	0.332	7	111.2766	0.332	7	112.4365	2.201	17	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:C-4:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]HH)2(COO)	O(CC[3x4]O)(CH3)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]Cl2)(C[4,4]C[3x4]HH)2(COO){1|C<3>}	O(CC[3x4]O)(CH3)	111.5480	0.942	2	111.5480	0.887	2	111.2766	0.332	7	111.2766	0.332	7	112.4365	2.201	17	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:C-4:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]ClH)2(C[4,4]C[3x4]HH)(COO)	O(CC[3x4]O)(CH3)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]ClH)2(C[4,4]C[3x4]HH)(COO){1|C<3>}	O(CC[3x4]O)(CH3)	111.2940	0.178	2	111.2940	0.032	2	111.2766	0.332	7	111.2766	0.332	7	112.4365	2.201	17	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[3x4]	O	4:2:1:	4:4:4:3:	3:4:	C[3x4]-4:O-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-3:C-4:	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO)	O(CC[3x4]O)(CH3)	C(C[3x4]C[4,4]3)(OC)(O)	C[3x4](C[4,4]C[3x4]HH)3(COO){1|N<3>}	O(CC[3x4]O)(CH3)	111.8160	0.000	1	111.8160	0.000	1	111.2766	0.332	7	111.2766	0.332	7	112.4365	2.201	17	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,4,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-3:	C-3:C-4:	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]C)(C[4,4,6]C[4,4,6]C[4,6]H)(C[4,6]C[6,6a]C[4,6]H)(COO)	O(CC[4,4,6]O)(CCCH)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]C)(C[4,4,6]C[4,4,6]C[4,6]H)(C[4,6]C[6,6a]C[4,6]H)(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[4,4,6]O)(CCCH)	111.2460	0.472	2	111.2460	0.223	2	110.7982	2.216	8	110.7982	2.216	8	110.7982	2.216	8	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,4,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-3:	C-3:C-4:	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(COO)	O(CC[4,4,6]O)(CCCH)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[4,4,6]O)(CCCH)	108.5650	0.148	2	108.5650	0.022	2	110.7982	2.216	8	110.7982	2.216	8	110.7982	2.216	8	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,4,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-3:	C-3:C-4:	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]O)2(C[4,6]C[6,6a]C[4,6]H)(COO)	O(CC[4,4,6]O)(CH3)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]O)2(C[4,6]C[6,6a]C[4,6]H)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[4,4,6]O)(CH3)	111.6910	0.754	4	111.6910	0.568	4	110.7982	2.216	8	110.7982	2.216	8	110.7982	2.216	8	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,4]	O	4:2:1:	4:4:3:1:	3:4:	C[4,4]-4:O-2:O-1:	C[3x4]-4:C[3x4]-4:C-3:H-1:	C-3:C-4:	C(C[4,4]C[3x4]2H)(OC)(O)	C[4,4](C[3x4]C[4,4]2C)2(COO)(H)	O(CC[4,4]O)(CH3)	C(C[4,4]C[3x4]2H)(OC)(O)	C[4,4](C[3x4]C[4,4]2C)2(COO)(H){1|C<3>,3|H<1>}	O(CC[4,4]O)(CH3)	110.7094	1.033	10	110.7094	1.068	10	110.7094	1.068	10	110.7094	1.068	10	110.8085	0.952	12	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,4]	O	4:2:1:	4:4:4:3:	3:4:	C[4,4]-4:O-2:O-1:	C[4,4]-4:C[4]-4:C[4]-4:C-3:	C-3:C-4:	C(C[4,4]C[4,4]C[4]2)(OC)(O)	C[4,4](C[4,4]C[4]2C)(C[4]C[4]CH)2(COO)	O(CC[4,4]O)(CH3)	C(C[4,4]C[4,4]C[4]2)(OC)(O)	C[4,4](C[4,4]C[4]2C)(C[4]C[4]CH)2(COO){2|C<4>,2|H<1>}	O(CC[4,4]O)(CH3)	111.3040	0.520	2	111.3040	0.271	2	111.3040	0.271	2	111.3040	0.271	2	110.8085	0.952	12	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[4,5,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:N[5,5]-3:C-3:	C-3:C-4:	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO)	O(CC[4,5,5]O)(CH3)	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO){1|C<4>,2|H<1>}	O(CC[4,5,5]O)(CH3)	110.3090	0.000	1	111.1730	0.859	3	111.1730	0.859	3	111.1730	0.859	3	111.1730	0.859	3	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[4,5,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:N[5,5]-3:C-3:	C-3:C-4:	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO)	O(CC[4,5,5]O)(CH3)	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO){1|F<1>,2|H<1>}	O(CC[4,5,5]O)(CH3)	112.1520	0.000	1	111.1730	0.859	3	111.1730	0.859	3	111.1730	0.859	3	111.1730	0.859	3	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[4,5,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:N[5,5]-3:C-3:	C-3:C-4:	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO)	O(CC[4,5,5]O)(CH3)	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]C)(COO){3|H<1>}	O(CC[4,5,5]O)(CH3)	111.0580	0.000	1	111.1730	0.859	3	111.1730	0.859	3	111.1730	0.859	3	111.1730	0.859	3	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[4,5,6]-4:O-2:O-1:	C[4,5,6,6]-4:C[4,3x6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[4,5,6]C[4,5,6,6]C[4,3x6]C[5])(OC)(O)	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO)	O(CC[4,5,6]O)(CH3)	C(C[4,5,6]C[4,5,6,6]C[4,3x6]C[5])(OC)(O)	C[4,5,6](C[4,5,6,6]C[4,6,6]O[6,6]C[5])(C[4,3x6]C[4,6,6]C[3x6]H)(C[5]O[5]O)(COO){2|H<1>,5|C<4>}	O(CC[4,5,6]O)(CH3)	112.8960	0.000	1	112.8960	0.000	1	112.8960	0.000	1	112.8960	0.000	1	112.6816	0.779	7	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,5,6]-4:O-2:O-1:	C[4,5,6]-4:C[4,5,6]-4:C[5,5,6]-4:C-3:	C-3:C-4:	C(C[4,5,6]C[4,5,6]2C[5,5,6])(OC)(O)	C[4,5,6](C[4,5,6]C[4,5,6]C[5,5,6]C)(C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,5]C)(COO)	O(CC[4,5,6]O)(CH3)	C(C[4,5,6]C[4,5,6]2C[5,5,6])(OC)(O)	C[4,5,6](C[4,5,6]C[4,5,6]C[5,5,6]C)(C[4,5,6]C[4,5,6]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,5]C)(COO){1|O<1>,2|C<3>,2|H<1>,4|C<4>}	O(CC[4,5,6]O)(CH3)	113.4405	0.606	2	113.4405	0.367	2	113.4405	0.367	2	112.6458	0.925	6	112.6816	0.779	7	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,5,6]-4:O-2:O-1:	C[4,5,6]-4:C[5,5,6]-4:C[4,5]-4:C-3:	C-3:C-4:	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]C[5]H)(COO)	O(CC[4,5,6]O)(CCHH)	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]C[5]H)(COO){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(CC[4,5,6]O)(CCHH)	113.5090	0.000	1	113.5090	0.000	1	112.8645	0.831	2	112.6458	0.925	6	112.6816	0.779	7	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,5,6]-4:O-2:O-1:	C[4,5,6]-4:C[5,5,6]-4:C[4,5]-4:C-3:	C-3:C-4:	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]N[5]H)(COO)	O(CC[4,5,6]O)(CCHH)	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	C[4,5,6](C[4,5,6]C[5,5,6]C[4,5]C)(C[5,5,6]C[5,6]O[5,5]H)(C[4,5]C[4,5]N[5]H)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[4,5,6]O)(CCHH)	112.2200	0.000	1	112.2200	0.000	1	112.8645	0.831	2	112.6458	0.925	6	112.6816	0.779	7	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,5,6]-4:O-2:O-1:	C[4,5]-4:C[4,6]-4:C[5,6]-4:C-3:	C-3:C-4:	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(C[5,6]O[5]O[6]O)(COO)	O(CC[4,5,6]O)(CH3)	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(C[5,6]O[5]O[6]O)(COO){1|O<1>,2|H<1>,3|C<4>}	O(CC[4,5,6]O)(CH3)	111.6325	0.112	2	111.6325	0.013	2	111.6325	0.013	2	112.6458	0.925	6	112.6816	0.779	7	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	3:3:3:3:	3:4:	C[4,5]-4:O-2:O-1:	C[5,6a]-3:N[4,5]-3:C[4]-3:C-3:	C-3:C-4:	C(C[4,5]C[5,6a]N[4,5]C[4])(OC)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4]S[5])(C[4]C[4]C)(COO)	O(CC[4,5]O)(CCHH)	C(C[4,5]C[5,6a]N[4,5]C[4])(OC)(O)	C[4,5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4]S[5])(C[4]C[4]C)(COO){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	O(CC[4,5]O)(CCHH)	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:3:3:3:	3:4:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4]-3:C[5]-3:C-3:	C-3:C-4:	C(C[4,5]C[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO)	O(CC[4,5]O)(CH3)	C(C[4,5]C[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[4]H)(C[4]C[6a]C[4])(C[5]C[5,6a]O)(COO){5|C<3>}	O(CC[4,5]O)(CH3)	111.1230	0.000	1	111.1230	0.000	1	111.1230	0.000	1	111.4913	0.110	4	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:3:3:3:	3:4:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[5]-3:N[4]-3:C-3:	C-3:C-4:	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO)	O(CC[4,5]O)(CH3)	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]C[5]H)(N[4]C[4]C)(COO){1|O<1>,1|O<2>,2|H<1>}	O(CC[4,5]O)(CH3)	111.4675	0.146	2	111.4675	0.021	2	111.4675	0.021	2	111.4913	0.110	4	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:3:3:3:	3:4:	C[4,5]-4:O-2:O-1:	C[4]-4:N[4,5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[4,5]N[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO)	O(CC[4,5]O)(CCHH)	C(C[4,5]N[4,5]C[4]C[5])(OC)(O)	C[4,5](C[4]C[6a]C[4]H)(N[4,5]C[4]C[5])(C[5]N[5]O)(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[4,5]O)(CCHH)	111.9070	0.000	1	111.9070	0.000	1	111.9070	0.000	1	111.4913	0.110	4	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:2:3:	3:1:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:S[5]-2:C-3:	C-3:H-1:	C(C[4,5]C[4,5]2S[5])(OH)(O)	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(COO)	O(CC[4,5]O)(H)	C(C[4,5]C[4,5]2S[5])(OH)(O)	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[4,5]O)(H)	113.0190	2.270	2	113.0190	5.152	2	113.0190	5.152	2	113.0190	5.152	2	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:1:	3:1:	C[4,5]-4:O-2:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C-3:H-1:	C(C[4,5]C[4,5,5]2H)(OH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H)	O(CC[4,5]O)(H)	C(C[4,5]C[4,5,5]2H)(OH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H){1|C<3>,4|H<1>}	O(CC[4,5]O)(H)	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:1:	3:4:	C[4,5]-4:O-2:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C-3:C-4:	C(C[4,5]C[4,5,5]2H)(OC)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H)	O(CC[4,5]O)(CH3)	C(C[4,5]C[4,5,5]2H)(OC)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(COO)(H){1|C<3>,4|H<1>}	O(CC[4,5]O)(CH3)	111.1140	0.000	1	111.1140	0.000	1	111.1140	0.000	1	111.1140	0.000	1	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:3:	3:4:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4]-4:N[5]-3:C-3:	C-3:C-4:	C(C[4,5]C[4,5]C[4]N[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[3,4]C[6a])(C[4]C[3,4]CH)(N[5]C[5,6a]H)(COO)	O(CC[4,5]O)(CCHH)	C(C[4,5]C[4,5]C[4]N[5])(OC)(O)	C[4,5](C[4,5]C[5,6a]C[3,4]C[6a])(C[4]C[3,4]CH)(N[5]C[5,6a]H)(COO){2|C<4>,4|C<3>}	O(CC[4,5]O)(CCHH)	112.8640	0.000	1	112.8640	0.000	1	112.8640	0.000	1	112.0640	1.280	2	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:3:3:	3:4:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:N[4]-3:C-3:	C-3:C-4:	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]O[5]CH)(N[4]C[4]S)(COO)	O(CC[4,5]O)(CH3)	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	C[4,5](C[4,5]C[4]C[5]H)(C[5]O[5]CH)(N[4]C[4]S)(COO){1|C<3>,3|H<1>}	O(CC[4,5]O)(CH3)	111.2640	0.000	1	111.2640	0.000	1	111.2640	0.000	1	112.0640	1.280	2	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:4:3:	3:4:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4,5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[4,5]C[4,5]2C[5])(OC)(O)	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]S[5]CH)(COO)	O(CC[4,5]O)(CH3)	C(C[4,5]C[4,5]2C[5])(OC)(O)	C[4,5](C[4,5]C[4,5]C[5]H)2(C[5]S[5]CH)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[4,5]O)(CH3)	111.7930	0.000	1	111.7930	0.000	1	111.7930	0.000	1	110.4070	3.842	2	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,5]	O	4:2:1:	4:4:4:3:	3:4:	C[4,5]-4:O-2:O-1:	C[4,5]-4:C[4,6]-4:C[5,5]-4:C-3:	C-3:C-4:	C(C[4,5]C[4,5]C[4,6]C[5,5])(OC)(O)	C[4,5](C[4,5]C[4,6]O[5]Cl)(C[4,6]C[4,6]C[6]H)(C[5,5]N[5,5]C[5]H)(COO)	O(CC[4,5]O)(CH3)	C(C[4,5]C[4,5]C[4,6]C[5,5])(OC)(O)	C[4,5](C[4,5]C[4,6]O[5]Cl)(C[4,6]C[4,6]C[6]H)(C[5,5]N[5,5]C[5]H)(COO){4|C<4>,5|H<1>}	O(CC[4,5]O)(CH3)	109.0210	0.000	1	109.0210	0.000	1	109.0210	0.000	1	110.4070	3.842	2	111.7347	1.625	13	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:3:4:3:	3:1:	C[4,6,6]-4:O-2:O-1:	C[4,6]-4:N[4,6]-3:C[6,6]-4:C-3:	C-3:H-1:	C(C[4,6,6]C[4,6]C[6,6]N[4,6])(OH)(O)	C[4,6,6](C[4,6]C[4,6,6]HH)(N[4,6]C[4,6,6]C)(C[6,6]C[6,6]HH)(COO)	O(CC[4,6,6]O)(H)	C(C[4,6,6]C[4,6]C[6,6]N[4,6])(OH)(O)	C[4,6,6](C[4,6]C[4,6,6]HH)(N[4,6]C[4,6,6]C)(C[6,6]C[6,6]HH)(COO){1|C<4>,3|H<1>}	O(CC[4,6,6]O)(H)	117.2680	0.000	1	117.2680	0.000	1	117.2680	0.000	1	117.2680	0.000	1	111.5008	4.704	11	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,6,6]-4:O-2:O-1:	C[4,6,6]-4:C[4,6,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO)	O(CC[4,6,6]O)(CCHH)	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO){1|H<1>,3|C<4>,5|C<3>}	O(CC[4,6,6]O)(CCHH)	110.1910	0.711	4	111.0190	1.394	8	110.9241	1.162	10	110.9241	1.162	10	111.5008	4.704	11	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,6,6]-4:O-2:O-1:	C[4,6,6]-4:C[4,6,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO)	O(CC[4,6,6]O)(CCHH)	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]N[6,6]H)2(C[6,6]C[4,6,6]C[6a]H)(COO){2|H<1>,3|C<4>,4|C<3>}	O(CC[4,6,6]O)(CCHH)	111.8470	0.958	4	111.0190	1.394	8	110.9241	1.162	10	110.9241	1.162	10	111.5008	4.704	11	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,6,6]-4:O-2:O-1:	C[4,6,6]-4:C[4,6,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]O[6,6]C)2(C[6,6]C[4,6,6]C[6a]H)(COO)	O(CC[4,6,6]O)(CCHH)	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	C[4,6,6](C[4,6,6]C[4,6,6]O[6,6]C)2(C[6,6]C[4,6,6]C[6a]H)(COO){3|C<4>,4|C<3>}	O(CC[4,6,6]O)(CCHH)	110.5445	0.585	2	110.5445	0.342	2	110.9241	1.162	10	110.9241	1.162	10	111.5008	4.704	11	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:2:3:	3:4:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[4,6]-4:O[6]-2:C-3:	C-3:C-4:	C(C[4,6]C[4,6]2O[6])(OC)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(COO)	O(CC[4,6]O)(CCHH)	C(C[4,6]C[4,6]2O[6])(OC)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[4,6]O)(CCHH)	110.4700	0.000	1	110.4700	0.000	1	111.7413	1.914	3	111.7413	1.914	3	111.7924	4.772	9	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:2:3:	3:4:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[4,6]-4:O[6]-2:C-3:	C-3:C-4:	C(C[4,6]C[4,6]2O[6])(OC)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(COO)	O(CC[4,6]O)(CH3)	C(C[4,6]C[4,6]2O[6])(OC)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[4,6]O)(CH3)	112.3770	1.185	2	112.3770	1.404	2	111.7413	1.914	3	111.7413	1.914	3	111.7924	4.772	9	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:3:1:	3:1:	C[4,6]-4:O-2:O-1:	C[4,4,6]-4:C[4,4,6]-4:C-3:H-1:	C-3:H-1:	C(C[4,6]C[4,4,6]2H)(OH)(O)	C[4,6](C[4,4,6]C[3x4]C[4,6]H)2(COO)(H)	O(CC[4,6]O)(H)	C(C[4,6]C[4,4,6]2H)(OH)(O)	C[4,6](C[4,4,6]C[3x4]C[4,6]H)2(COO)(H){2|Cl<1>,1|C<4>,3|H<1>}	O(CC[4,6]O)(H)	116.4630	0.000	1	116.4630	0.000	1	116.4630	0.000	1	116.4630	0.000	1	111.7924	4.772	9	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:3:3:	3:4:	C[4,6]-4:O-2:O-1:	C[4,5]-4:C[4,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[4,6]C[4,5]C[4,6]C[6])(OC)(O)	C[4,6](C[4,5]C[4,5]C[5]H)(C[4,6]C[4,5]C[6]H)(C[6]C[6]O)(COO)	O(CC[4,6]O)(CH3)	C(C[4,6]C[4,5]C[4,6]C[6])(OC)(O)	C[4,6](C[4,5]C[4,5]C[5]H)(C[4,6]C[4,5]C[6]H)(C[6]C[6]O)(COO){1|O<1>,3|C<3>,3|H<1>}	O(CC[4,6]O)(CH3)	109.4040	0.000	1	109.4040	0.000	1	109.4040	0.000	1	109.4040	0.000	1	111.7924	4.772	9	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C[6]-4:C-3:	C-3:C-4:	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[4]C[4]HH)(C[6]C[6]HH)(COO)	O(CC[4,6]O)(CCHH)	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[4]C[4]HH)(C[6]C[6]HH)(COO){2|H<1>,3|C<3>}	O(CC[4,6]O)(CCHH)	112.0035	0.534	2	112.0035	0.285	2	112.0035	0.285	2	111.2602	1.897	4	111.7924	4.772	9	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[6]-4:C[4]-4:C-3:	C-3:C-4:	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO)	O(CC[4,6]O)(CCHH)	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[4,6]O)(CCHH)	111.7810	0.000	1	110.5170	3.195	2	110.5170	3.195	2	111.2602	1.897	4	111.7924	4.772	9	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4,6]-4:O-2:O-1:	C[4,6]-4:C[6]-4:C[4]-4:C-3:	C-3:C-4:	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO)	O(CC[4,6]O)(CCHH)	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	C[4,6](C[4,6]C[4]N[6]C)(C[6]C[6a]C[6]H)(C[4]C[4]HH)(COO){2|H<1>,5|C<3>}	O(CC[4,6]O)(CCHH)	109.2530	0.000	1	110.5170	3.195	2	110.5170	3.195	2	111.2602	1.897	4	111.7924	4.772	9	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:2:3:1:	3:1:	C[4]-4:O-2:O-1:	N[4,6a]-3:S[4]-2:C-3:H-1:	C-3:H-1:	C(C[4]N[4,6a]S[4]H)(OH)(O)	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H)	O(CC[4]O)(H)	C(C[4]N[4,6a]S[4]H)(OH)(O)	C[4](N[4,6a]C[6a,6a]C[4,6a])(S[4]C[4,6a])(COO)(H){3|C<3>}	O(CC[4]O)(H)	113.0670	0.000	1	113.0670	0.000	1	113.0670	0.000	1	113.0670	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:2:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-3:O[4]-2:C-4:C-3:	C-3:C-4:	C(C[4]C[4]O[4]C)(OC)(O)	C[4](C[4]C[4]C)(O[4]C[4])(CF3)(COO)	O(CC[4]O)(CCHH)	C(C[4]C[4]O[4]C)(OC)(O)	C[4](C[4]C[4]C)(O[4]C[4])(CF3)(COO){1|C<3>}	O(CC[4]O)(CCHH)	111.2810	0.000	1	111.2810	0.000	1	111.2810	0.000	1	111.2810	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:3:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-3:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H)	O(CC[4]O)(CCHH)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H){1|Cu<4>}	O(CC[4]O)(CCHH)	111.2690	0.000	1	111.2690	0.000	1	110.4310	0.532	3	110.4310	0.532	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:3:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-3:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H){1|Cu<4>}	O(CC[4]O)(CH3)	110.0830	0.000	1	110.0120	0.010	2	110.4310	0.532	3	110.4310	0.532	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:3:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-3:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]C)2(COO)(H){1|Ni<4>}	O(CC[4]O)(CH3)	109.9410	0.000	1	110.0120	0.010	2	110.4310	0.532	3	110.4310	0.532	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4,6a]-3:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4,6a]C[4]H)(OH)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]CH)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4,6a]C[4]H)(OH)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]CH)(COO)(H){1|H<1>,2|C<3>}	O(CC[4]O)(H)	114.7920	0.000	1	114.7920	0.000	1	114.7920	0.000	1	114.7920	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4])(C[4]C[4]CH)(COO)(H){1|N<3>,2|C<3>}	O(CC[4]O)(CH3)	112.2020	0.000	1	112.2020	0.000	1	111.2187	1.136	3	111.2187	1.136	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CC)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CC)(COO)(H){2|C<3>}	O(CC[4]O)(CH3)	111.3680	0.000	1	111.3680	0.000	1	111.2187	1.136	3	111.2187	1.136	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-3:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CP)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]N[4])(C[4]N[4]CP)(COO)(H){2|C<3>}	O(CC[4]O)(CH3)	110.0860	0.000	1	110.0860	0.000	1	111.2187	1.136	3	111.2187	1.136	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,6a]-3:C[4]-4:C-3:C-3:	C-3:C-4:	C(C[4]C[4,6a]C[4]C)(OC)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]HH)(COO)2	O(CC[4]O)(CH3)	C(C[4]C[4,6a]C[4]C)(OC)(O)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]HH)(COO)2{1|H<1>,2|C<3>}	O(CC[4]O)(CH3)	110.0300	0.791	2	110.0300	0.625	2	110.0300	0.625	2	110.9961	1.626	9	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[6a]-3:C[4]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(C[4]C[4]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(C[4]C[4]C)(COO){2|H<1>,3|C<3>}	O(CC[4]O)(CH3)	110.8100	0.000	1	110.8100	0.000	1	111.3035	2.322	4	110.9961	1.626	9	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[6a]-3:C[4]-4:C[4]-3:C-3:	C-3:C-4:	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[6a]C[4]2)(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(C[4]C[4]C)(COO){2|H<1>,3|C<3>}	O(CC[4]O)(CH3)	111.4680	1.822	3	111.4680	3.320	3	111.3035	2.322	4	110.9961	1.626	9	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[6a]-3:C[4]-4:N[4]-3:C-3:	C-3:C-4:	C(C[4]C[6a]C[4]N[4])(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(N[4]C[4]C)(COO)	O(CC[4]O)(CH3)	C(C[4]C[6a]C[4]N[4])(OC)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]CH)(N[4]C[4]C)(COO){1|Cl<1>,1|H<1>,3|C<3>}	O(CC[4]O)(CH3)	110.6270	0.000	1	110.6270	0.000	1	110.6270	0.000	1	110.9961	1.626	9	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	3:4:3:3:	3:4:	C[4]-4:O-2:O-1:	N[4]-3:C[4]-4:C-3:C-3:	C-3:C-4:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](N[4]C[6a]C[4])(C[4]C[4]HH)(COO)2	O(CC[4]O)(CH3)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](N[4]C[6a]C[4])(C[4]C[4]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[4]O)(CH3)	111.5320	1.568	2	111.5320	2.460	2	111.5320	2.460	2	110.9961	1.626	9	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:O[4]-2:C-3:H-1:	C-3:C-4:	C(C[4]C[4,6]O[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(O[4]C[4])(COO)(H)	O(CC[4]O)(CCHH)	C(C[4]C[4,6]O[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(O[4]C[4])(COO)(H){1|O<1>,2|C<4>,4|H<1>}	O(CC[4]O)(CCHH)	108.1965	0.127	2	108.1965	0.016	2	108.1965	0.016	2	108.8887	1.445	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:O[4]-2:C-3:H-1:	C-3:C-4:	C(C[4]C[4]O[4]H)(OC)(O)	C[4](C[4]C[4]HO)(O[4]C[4])(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]O[4]H)(OC)(O)	C[4](C[4]C[4]HO)(O[4]C[4])(COO)(H){1|C<4>,1|H<1>}	O(CC[4]O)(CH3)	110.2730	0.000	1	110.2730	0.000	1	110.2730	0.000	1	108.8887	1.445	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-2:C-3:C-3:	C-3:C-4:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(COO)2	O(CC[4]O)(CH3)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(COO)2{1|C<3>}	O(CC[4]O)(CH3)	111.0895	0.503	2	111.0895	0.253	2	111.4923	0.613	3	111.4923	0.613	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-2:C-3:C-3:	C-3:C-4:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4])(CN[5a]O)(COO){3|C<3>}	O(CC[4]O)(CH3)	112.2980	0.000	1	112.2980	0.000	1	111.4923	0.613	3	111.4923	0.613	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:4:3:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:O[4]-2:C-4:C-3:	C-3:H-1:	C(C[4]C[4]O[4]C)(OH)(O)	C[4](C[4]C[4]BrC)(O[4]C[4])(CH3)(COO)	O(CC[4]O)(H)	C(C[4]C[4]O[4]C)(OH)(O)	C[4](C[4]C[4]BrC)(O[4]C[4])(CH3)(COO){1|O<1>}	O(CC[4]O)(H)	112.2725	0.210	2	112.2725	0.044	2	112.2725	0.044	2	112.2725	0.044	2	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:2:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-2:P-4:C-3:	C-3:C-4:	C(C[4]C[4]N[4]P)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(PO3)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]N[4]P)(OC)(O)	C[4](C[4]C[4]CH)(N[4]C[4])(PO3)(COO){1|C<3>}	O(CC[4]O)(CH3)	111.9830	0.000	1	111.9830	0.000	1	111.9830	0.000	1	111.9830	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:2:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:S-2:C-3:	C-3:C-4:	C(C[4]C[4]2S)(OC)(O)	C[4](C[4]C[6a]N[4]C)(C[4]N[4]O)(SC[6a])(COO)	O(CC[4]O)(CCHH)	C(C[4]C[4]2S)(OC)(O)	C[4](C[4]C[6a]N[4]C)(C[4]N[4]O)(SC[6a])(COO){3|C<3>}	O(CC[4]O)(CCHH)	110.7370	0.000	1	110.7370	0.000	1	110.7370	0.000	1	110.7370	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:2:3:	4:3:	C[4]-4:O-2:O-1:	C[4,5]-4:C[6a]-3:O[4]-2:C-3:	C-4:C-3:	C(C[4]C[4,5]C[6a]O[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[6a]C[6a]2)(O[4]C[4,5])(COO)	O(CC[4,5]HH)(CC[4]O)	C(C[4]C[4,5]C[6a]O[4])(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[6a]C[6a]2)(O[4]C[4,5])(COO){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(CC[4,5]HH)(CC[4]O)	112.5630	0.074	2	112.5630	0.005	2	112.5630	0.005	2	112.5630	0.005	2	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:H-1:	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(COO)(H){2|H<1>}	O(CC[4]O)(H)	114.7805	1.409	2	114.7805	1.986	2	114.1787	2.080	3	114.1787	2.080	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:H-1:	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]N[4]H)(OH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(COO)(H){2|H<1>}	O(CC[4]O)(H)	112.9750	0.000	1	112.9750	0.000	1	114.1787	2.080	3	114.1787	2.080	3	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-3:C-3:H-1:	C-3:C-4:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[6]2N[4])(C[4]N[4]O)(COO)(H)	O(CC[4]O)(CCHH)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[6]2N[4])(C[4]N[4]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[4]O)(CCHH)	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	110.8903	3.117	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:N[4]-3:C-3:H-1:	C-3:C-4:	C(C[4]C[4,6]N[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(N[4]C[4]C)(COO)(H)	O(CC[4]O)(CC3)	C(C[4]C[4,6]N[4]H)(OC)(O)	C[4](C[4,6]C[4]C[6]2)(N[4]C[4]C)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[4]O)(CC3)	108.3790	0.000	1	108.3790	0.000	1	108.3790	0.000	1	110.8903	3.117	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(COO)(H){1|C<4>}	O(CC[4]O)(CH3)	112.4150	0.000	1	112.4150	0.000	1	112.4150	0.000	1	110.8903	3.117	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:C-4:	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)(H){1|C<4>,1|H<1>}	O(CC[4]O)(CH3)	111.7260	0.000	1	111.7260	0.000	1	111.7260	0.000	1	110.8903	3.117	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C-3:C-4:	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[3]O)(COO){1|C<4>,1|O<2>,2|O<1>}	O(CC[4]O)(CH3)	112.7390	0.000	1	112.7390	0.000	1	110.0327	3.273	4	110.6705	2.256	11	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:N[4]-3:C-3:C-3:	C-3:C-4:	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4,5]N[4]C)(OC)(O)	C[4](C[4,5]C[4]C[5]O[5])(N[4]C[4]C)(CC[6a]O)(COO){1|C<4>,1|O<2>,2|O<1>}	O(CC[4]O)(CH3)	109.1307	0.165	3	109.1307	0.027	3	110.0327	3.273	4	110.6705	2.256	11	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[4]C[4,6]C[6a]C[4])(OC)(O)	C[4](C[4,6]C[6,6a]N[4,6]H)(C[4]N[4,6]O)(C[6a]C[6a]2)(COO)	O(CC[4]O)(CCHH)	C(C[4]C[4,6]C[6a]C[4])(OC)(O)	C[4](C[4,6]C[6,6a]N[4,6]H)(C[4]N[4,6]O)(C[6a]C[6a]2)(COO){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O(CC[4]O)(CCHH)	110.4260	0.000	1	110.4260	0.000	1	110.4260	0.000	1	110.6705	2.256	11	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:C-3:	C-3:C-4:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)2	O(CC[4]O)(CCHH)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]S)(COO)2{1|C<3>,1|H<1>}	O(CC[4]O)(CCHH)	111.1033	1.354	4	111.1033	1.834	4	111.1363	1.950	6	110.6705	2.256	11	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-3:C-3:C-3:	C-3:C-4:	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(COO)2	O(CC[4]O)(CCHH)	C(C[4]C[4]N[4]C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(COO)2{1|H<1>,3|C<3>}	O(CC[4]O)(CCHH)	111.2025	2.058	2	111.2025	4.237	2	111.1363	1.950	6	110.6705	2.256	11	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:C-4:C-3:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO)	O(CC[4]O)(CC3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO){3|C<3>}	O(CC[4]O)(CC3)	110.4755	1.059	2	110.4755	1.121	2	111.0475	0.977	4	111.0475	0.977	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:C-4:C-3:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO){1|C<4>,2|C<3>}	O(CC[4]O)(CH3)	112.1210	0.000	1	111.6195	0.503	2	111.0475	0.977	4	111.0475	0.977	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:3:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-3:C-4:C-3:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CH3)(COO){3|C<3>}	O(CC[4]O)(CH3)	111.1180	0.000	1	111.6195	0.503	2	111.0475	0.977	4	111.0475	0.977	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4,5]C[4]H)(OH)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4,5]C[4]H)(OH)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(COO)(H){1|C<4>,1|S<4>,3|H<1>}	O(CC[4]O)(H)	111.8325	0.821	4	111.8325	0.674	4	111.8325	0.674	4	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4,4]HH)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4,4]HH)2(COO)(H){2|C<4>}	O(CC[4]O)(H)	112.6282	0.268	4	112.6282	0.072	4	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)(H)	112.4430	0.000	1	112.8995	0.417	2	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H){1|O<1>}	O(CC[4]O)(H)	113.3560	0.000	1	112.8995	0.417	2	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CH)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]CH)2(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)(H)	112.9820	1.170	25	112.9820	1.369	25	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CH)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)(H)	112.1095	1.778	2	112.1095	3.163	2	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H){1|B<3>,1|C<4>}	O(CC[4]O)(H)	113.9843	0.851	4	113.6214	0.567	7	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H){1|O<1>}	O(CC[4]O)(H)	113.1120	0.000	1	113.6214	0.567	7	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(H){2|H<1>}	O(CC[4]O)(H)	113.1505	0.012	2	113.6214	0.567	7	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H){1|H<1>,2|O<2>,3|C<3>}	O(CC[4]O)(H)	112.6615	0.373	2	112.6615	0.139	2	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)(H)	109.4120	0.000	1	109.4120	0.000	1	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)(H)	112.1640	1.498	6	112.1640	2.244	6	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H){1|H<1>,5|C<3>}	O(CC[4]O)(H)	112.9343	1.146	16	113.2967	1.857	19	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H)	O(CC[4]O)(H)	C(C[4]C[4]2H)(OH)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H){2|H<1>,4|C<3>}	O(CC[4]O)(H)	115.2293	0.465	3	113.2967	1.857	19	112.9528	1.620	68	112.8905	1.624	72	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[4]C[4]2H)(OC[6a])(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H)	O(C[6a]C[6a]2)(CC[4]O)	C(C[4]C[4]2H)(OC[6a])(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H){2|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CC[4]O)	108.5960	0.000	1	108.5960	0.000	1	108.5960	0.000	1	108.5960	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[3,4]-4:C[4,5]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[3,4]C[4,5]H)(OC)(O)	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H)	O(CC[4]O)(CCHH)	C(C[4]C[3,4]C[4,5]H)(OC)(O)	C[4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]N[5]C)(COO)(H){3|C<3>,5|H<1>}	O(CC[4]O)(CCHH)	111.8710	0.000	1	111.8710	0.000	1	111.8710	0.000	1	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,4]-4:C[4,5]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4,4]C[4,5]H)(OC)(O)	C[4](C[4,4]C[4,4,5]C[3,4]H)(C[4,5]C[4,4,5]C[5]H)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4,4]C[4,5]H)(OC)(O)	C[4](C[4,4]C[4,4,5]C[3,4]H)(C[4,5]C[4,4,5]C[5]H)(COO)(H){2|C<4>,2|O<2>,3|H<1>}	O(CC[4]O)(CH3)	111.8860	0.000	1	111.8860	0.000	1	111.8860	0.000	1	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,5,6]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4,5,6]C[4]H)(OC)(O)	C[4](C[4,5,6]C[4,6]N[5,6]S[5])(C[4]C[4,6]CH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4,5,6]C[4]H)(OC)(O)	C[4](C[4,5,6]C[4,6]N[5,6]S[5])(C[4]C[4,6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[4]O)(CH3)	111.0080	0.000	1	111.0080	0.000	1	111.0080	0.000	1	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:F-1:	C-3:C-4:	C(C[4]C[4,5]C[4]F)(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(COO)(F)	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4]F)(OC)(O)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(COO)(F){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[4]O)(CH3)	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4,5]C[4]H)(OC)(O)	C[4](C[4,5]C[4,5]N[5]C)(C[4]C[4,5]C[6a]H)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4]H)(OC)(O)	C[4](C[4,5]C[4,5]N[5]C)(C[4]C[4,5]C[6a]H)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[4]O)(CH3)	111.2495	1.105	2	111.2495	1.221	2	111.2495	1.221	2	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:Br-1:	C-3:C-4:	C(C[4]C[4,6]C[4]Br)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]BrC)(COO)(Br)	O(CC[4]O)(CH3)	C(C[4]C[4,6]C[4]Br)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]BrC)(COO)(Br){2|C<4>,3|H<1>}	O(CC[4]O)(CH3)	111.4895	0.149	2	111.4895	0.022	2	111.4895	0.022	2	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,5,6]C[6,6a]H)(C[4]C[4,5,6]CH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,5,6]C[6,6a]H)(C[4]C[4,5,6]CH)(COO)(H){1|N<3>,1|S<2>,2|C<3>}	O(CC[4]O)(CH3)	109.7750	0.000	1	109.7750	0.000	1	110.9855	0.827	6	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]C)(C[4]C[4,6]HH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]C)(C[4]C[4,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[4]O)(CH3)	110.0080	0.000	1	110.0080	0.000	1	110.9855	0.827	6	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(COO)(H){2|C<4>,3|H<1>}	O(CC[4]O)(CH3)	111.2350	0.000	1	111.2350	0.000	1	110.9855	0.827	6	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4,6]C[4]H)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	O(CC[4]O)(CH3)	111.6317	0.448	3	111.6317	0.201	3	110.9855	0.827	6	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(H){2|H<1>}	O(CC[4]O)(CH3)	110.8680	0.000	1	110.8680	0.000	1	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HN)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HN)(COO)(H){1|C<4>,1|H<1>}	O(CC[4]O)(CH3)	110.3600	0.335	2	110.3600	0.112	2	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)(CH3)	109.9230	0.000	1	111.2580	1.346	3	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)2(COO)(H){1|H<1>,1|N<4>}	O(CC[4]O)(CH3)	111.9255	0.139	2	111.2580	1.346	3	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H){1|H<1>,1|O<2>}	O(CC[4]O)(CH3)	113.2230	0.000	1	111.7800	1.826	3	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(COO)(H){2|H<1>}	O(CC[4]O)(CH3)	111.0585	0.728	2	111.7800	1.826	3	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)2(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]HH)2(COO)(H){1|C<3>,1|H<1>}	O(CC[4]O)(CH3)	110.4250	0.000	1	110.4250	0.000	1	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H)	O(CC[4]O)(CCHH)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[5a]C[4]H)2(COO)(H){1|H<1>,2|O<2>,3|C<3>}	O(CC[4]O)(CCHH)	110.1360	0.478	2	110.1360	0.228	2	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H)	O(CC[4]O)(CCCH)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)(CCCH)	112.7910	0.000	1	112.7910	0.000	1	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	O(CC[4]O)(CH3)	110.3485	1.382	4	110.3485	1.910	4	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[4]O)(CH3)	110.3910	0.000	1	110.3910	0.000	1	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H)	O(CC[4]O)(CH3)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[6a]C[4]H)2(COO)(H){1|H<1>,5|C<3>}	O(CC[4]O)(CH3)	110.7029	0.716	8	110.7029	0.512	8	110.8307	1.037	26	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:N[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]CC)(COO)(H)	O(CC[4]O)(CC3)	C(C[4]C[4]N[4]H)(OC)(O)	C[4](C[4]C[4]HH)(N[4]C[4]CC)(COO)(H){2|H<1>}	O(CC[4]O)(CC3)	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	3:4:	C[4]-4:O-2:O-1:	N[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:	C(C[4]C[4]N[4]H)(OC)(O)	C[4](N[4]C[4]C[5]C)(C[4]C[4]HH)(COO)(H)	O(CC[4]O)(CC3)	C(C[4]C[4]N[4]H)(OC)(O)	C[4](N[4]C[4]C[5]C)(C[4]C[4]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[4]O)(CC3)	107.9880	1.598	2	107.9880	2.554	2	107.9880	2.554	2	110.8106	1.332	43	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:1:	4:3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-4:C-3:	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(H)	O(CC[6a]HH)(CC[4]O)	C(C[4]C[4]2H)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(H){2|H<1>}	O(CC[6a]HH)(CC[4]O)	111.0930	0.000	1	111.0930	0.000	1	111.0930	0.000	1	111.0930	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:O-2:	C-3:H-1:	C(C[4]C[4]2O)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(OH)	O(CC[4]O)(H)	C(C[4]C[4]2O)(OH)(O)	C[4](C[4]C[4]HH)2(COO)(OH){2|H<1>}	O(CC[4]O)(H)	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:4:	C[4]-4:O-2:O-1:	C[4,6]-4:C[4]-4:C-3:C-2:	C-3:C-4:	C(C[4]C[4,6]C[4]C)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CH)(COO)(CN)	O(CC[4]O)(CH3)	C(C[4]C[4,6]C[4]C)(OC)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CH)(COO)(CN){2|C<4>,3|H<1>}	O(CC[4]O)(CH3)	111.0210	0.000	1	111.0210	0.000	1	111.0210	0.000	1	111.2814	1.325	8	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-2:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(CN)	O(CC[4]O)(CH3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(CN){2|H<1>}	O(CC[4]O)(CH3)	111.0777	1.163	6	111.0777	1.352	6	111.3186	1.533	7	111.2814	1.325	8	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:2:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-2:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(CN)	O(CC[4]O)(CH3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(CN){2|H<1>}	O(CC[4]O)(CH3)	112.7640	0.000	1	112.7640	0.000	1	111.3186	1.533	7	111.2814	1.325	8	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:H-1:	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]HH)2(COO)2	O(CC[4]O)(H)	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]HH)2(COO)2{2|H<1>}	O(CC[4]O)(H)	114.1480	1.315	9	114.1480	1.729	9	114.1480	1.729	9	114.1480	1.729	9	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:C-3:	C-3:C-4:	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[4,4,5]C[5,6a]H)(C[4]C[4,4,5]HH)(COO)2	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[4,4,5]C[5,6a]H)(C[4]C[4,4,5]HH)(COO)2{2|C<3>,2|C<4>}	O(CC[4]O)(CH3)	112.0175	1.507	4	112.0175	2.270	4	111.9667	1.843	6	111.8318	1.836	14	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:C-3:	C-3:C-4:	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]HH)(COO)2	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4]C)(OC)(O)	C[4](C[4,5]C[5,6a]C[4,5]H)(C[4]C[4,5]HH)(COO)2{3|C<3>}	O(CC[4]O)(CH3)	111.8650	1.540	2	111.8650	2.372	2	111.9667	1.843	6	111.8318	1.836	14	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:N-3:	C-3:C-4:	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH)	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(COO)(NCH){1|H<1>,2|C<4>}	O(CC[4]O)(CH3)	111.1850	0.000	1	111.1850	0.000	1	110.7095	0.452	2	111.8318	1.836	14	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4,5]-4:C[4]-4:C-3:N-3:	C-3:C-4:	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH)	O(CC[4]O)(CH3)	C(C[4]C[4,5]C[4]N)(OC)(O)	C[4](C[4,5]C[4]C[5]N[5])(C[4]C[6a]C[4]H)(COO)(NCH){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[4]O)(CH3)	110.2340	0.000	1	110.2340	0.000	1	110.7095	0.452	2	111.8318	1.836	14	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO)	O(CC[4]O)(CC3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]O)(COO){1|H<1>,3|C<3>}	O(CC[4]O)(CC3)	109.1560	0.000	1	109.1560	0.000	1	109.1560	0.000	1	111.8318	1.836	14	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:C-4:	C(C[4]C[4]2N)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH)	O(CC[4]O)(CH3)	C(C[4]C[4]2N)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(COO)(NCH){2|H<1>}	O(CC[4]O)(CH3)	112.6540	0.510	5	112.6540	0.260	5	112.6540	0.260	5	111.8318	1.836	14	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:3:3:	4:3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-4:C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HN)(COO)2	O(CC[6a]HH)(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HN)(COO)2{3|C<3>}	O(CC[6a]HH)(CC[4]O)	111.2615	0.698	2	111.2615	0.487	2	111.2615	0.487	2	111.2615	0.487	2	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:H-1:	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CH3)(COO)	O(CC[4]O)(H)	C(C[4]C[4]2C)(OH)(O)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CH3)(COO){1|C<3>,1|H<1>}	O(CC[4]O)(H)	112.8550	2.387	2	112.8550	5.699	2	112.8550	5.699	2	112.4592	2.159	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:1:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:N-4:C-3:	C-3:H-1:	C(C[4]C[4]2N)(OH)(O)	C[4](C[4]C[4]HH)2(NH3)(COO)	O(CC[4]O)(H)	C(C[4]C[4]2N)(OH)(O)	C[4](C[4]C[4]HH)2(NH3)(COO){1|C<4>,1|O<2>}	O(CC[4]O)(H)	112.0635	0.388	2	112.0635	0.151	2	112.0635	0.151	2	112.4592	2.159	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CH3)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CH3)(COO){2|H<1>}	O(CC[4]O)(CH3)	111.5550	0.000	1	111.5550	0.000	1	111.1130	0.222	4	111.1130	0.222	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(COO)	O(CC[4]O)(CC3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(COO){1|O<1>}	O(CC[4]O)(CC3)	110.4750	0.000	1	110.4750	0.000	1	111.1130	0.222	4	111.1130	0.222	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	3:4:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-3:C-4:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]IrC)(C[4]C[4]CC)(CCHH)(COO)	O(CC[4]O)(CH3)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]C[4]IrC)(C[4]C[4]CC)(CCHH)(COO){1|Ir<6>,1|C<3>}	O(CC[4]O)(CH3)	111.2110	0.211	2	111.2110	0.044	2	111.1130	0.222	4	111.1130	0.222	4	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	4:3:	C[4]-4:O-2:O-1:	C[4,6,6]-4:C[4]-4:C-4:C-3:	C[6]-4:C-3:	C(C[4]C[4,6,6]C[4]C)(OC[6])(O)	C[4](C[4,6,6]C[4,3x6]C[6]2)(C[4]C[4,3x6]HH)(CH3)(COO)	O(C[6]C[6,6]C[6]H)(CC[4]O)	C(C[4]C[4,6,6]C[4]C)(OC[6])(O)	C[4](C[4,6,6]C[4,3x6]C[6]2)(C[4]C[4,3x6]HH)(CH3)(COO){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	O(C[6]C[6,6]C[6]H)(CC[4]O)	119.2600	0.000	1	119.2600	0.000	1	119.2600	0.000	1	115.2140	32.740	2	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:2:1:	4:4:4:3:	4:3:	C[4]-4:O-2:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C-4:C-3:	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]B[5]C[4]H)(C[4]C[4]HH)(CC[6a]HO)(COO)	O(CC[6a]2H)(CC[4]O)	C(C[4]C[4]2C)(OC)(O)	C[4](C[4]B[5]C[4]H)(C[4]C[4]HH)(CC[6a]HO)(COO){2|H<1>,2|O<2>}	O(CC[6a]2H)(CC[4]O)	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	115.2140	32.740	2	111.9100	2.954	214	111.9848	3.652	323
930	478	893	0:SP2_SP2_SP3	C	C[4]	O	4:3:2:	4:4:3:2:	3:4:	C[4]-4:C-3:O-2:	C[4,6]-4:C[4]-4:C-3:O-2:	C-3:C-4:	C(C[4]C[4,6]C[4]O)(CHH)(OC)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC)	O(CC[4]C)(CH3)	C(C[4]C[4,6]C[4]O)(CHH)(OC)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC){1|Cl<1>,3|C<3>}	O(CC[4]C)(CH3)	109.0830	0.000	1	109.0830	0.000	1	109.0830	0.000	1	109.0830	0.000	1	111.9100	2.954	214	111.9848	3.652	323
930	478	930	0:SP2_SP2_SP3	C	C[4,5]	C	4:3:1:	4:4:3:1:	3:4:3:	C[4,5]-4:C-3:O-1:	C[4,5,5,6]-4:C[4,3x5]-4:C-3:H-1:	C-3:C-4:C-3:	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	C[4,5](C[4,5,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,3x5]C[4,5,5,6]C[3x5,6]H)(CCO)(H)	C(CC[4,5]O)(CH3)(CCH)	C(C[4,5]C[4,5,5,6]C[4,3x5]H)(CCC)(O)	C[4,5](C[4,5,5,6]C[4,5,5,6]C[5,5,6]H)(C[4,3x5]C[4,5,5,6]C[3x5,6]H)(CCO)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(CC[4,5]O)(CH3)(CCH)	120.1060	0.000	1	120.1060	0.000	1	120.1060	0.000	1	120.1060	0.000	1	120.1060	0.000	1	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4,5x6]	C	4:3:1:	4:4:4:3:	3:3:1:	C[4,5x6]-4:C-3:H-1:	C[4,4,3x6]-4:C[4,3x6]-4:C[6x6]-4:C-3:	C-3:C-3:H-1:	C(C[4,5x6]C[4,4,3x6]C[4,3x6]C[6x6])(CCH)(H)	C[4,5x6](C[4,4,3x6]C[4,4,3x6]C[4,3x6]H)(C[4,3x6]C[4,4,3x6]C[6,6]H)(C[6x6]C[6,6]C[6x6]H)(CCH)	C(CC[4,5x6]H)(COO)(H)	C(C[4,5x6]C[4,4,3x6]C[4,3x6]C[6x6])(CCH)(H)	C[4,5x6](C[4,4,3x6]C[4,4,3x6]C[4,3x6]H)(C[4,3x6]C[4,4,3x6]C[6,6]H)(C[6x6]C[6,6]C[6x6]H)(CCH){1|C<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	C(CC[4,5x6]H)(COO)(H)	127.5460	0.143	2	127.5460	0.020	2	127.5460	0.020	2	127.5460	0.020	2	127.5460	0.020	2	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4,6]	C	4:3:1:	4:4:2:3:	3:3:1:	C[4,6]-4:C-3:H-1:	C[4,6]-4:C[4]-4:O[6]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[4,6]C[4,6]C[4]O[6])(CC[6a]H)(H)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[6a]C[4]H)(O[6]C[6])(CCH)	C(C[6a]C[6a]2)(CC[4,6]H)(H)	C(C[4,6]C[4,6]C[4]O[6])(CC[6a]H)(H)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[6a]C[4]H)(O[6]C[6])(CCH){1|H<1>,1|O<1>,2|O<2>,3|C<3>}	C(C[6a]C[6a]2)(CC[4,6]H)(H)	125.5500	0.000	1	125.5500	0.000	1	125.5500	0.000	1	125.5500	0.000	1	125.5500	0.000	1	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	3:2:3:1:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-3:O[4]-2:C-3:H-1:	C-3:C-4:H-1:	C(C[4]C[4]O[4]H)(CCH)(H)	C[4](C[4]Ge[4]P)(O[4]Ge[4])(CCH)(H)	C(CC[4]H)(CH3)(H)	C(C[4]C[4]O[4]H)(CCH)(H)	C[4](C[4]Ge[4]P)(O[4]Ge[4])(CCH)(H){1|C<3>,1|C<4>}	C(CC[4]H)(CH3)(H)	126.0390	0.000	1	126.0390	0.000	1	126.0390	0.000	1	126.0390	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:2:3:1:	3:1:1:	C[4]-4:C-3:H-1:	C[4]-4:O[4]-2:C-3:H-1:	C-3:H-1:H-1:	C(C[4]C[4]O[4]H)(CHH)(H)	C[4](C[4]C[4]N[5]C)(O[4]C[4])(CCH)(H)	C(CC[4]H)(H)2	C(C[4]C[4]O[4]H)(CHH)(H)	C[4](C[4]C[4]N[5]C)(O[4]C[4])(CCH)(H){1|H<1>,3|C<4>}	C(CC[4]H)(H)2	123.8470	0.000	1	123.8470	0.000	1	123.8470	0.000	1	123.8470	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:1:1:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[4]C[4,5]C[4]H)(CHH)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(CCH)(H)	C(CC[4]H)(H)2	C(C[4]C[4,5]C[4]H)(CHH)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(CCH)(H){1|C<4>,1|N<3>,3|H<1>}	C(CC[4]H)(H)2	125.9760	1.172	2	125.9760	1.374	2	125.9760	1.374	2	125.8100	0.770	3	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:1:1:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[4]C[4]N[4]H)(CHH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H)	C(CC[4]H)(H)2	C(C[4]C[4]N[4]H)(CHH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H){1|C<3>}	C(CC[4]H)(H)2	125.4780	0.000	1	125.4780	0.000	1	125.4780	0.000	1	125.8100	0.770	3	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H){1|S<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	125.9320	1.679	2	125.9320	2.818	2	124.3268	4.386	4	123.9202	2.454	8	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]O[4]C)(C[4]O[4]O)(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]O[4]C)(C[4]O[4]O)(CCH)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	122.7215	0.185	2	122.7215	0.034	2	124.3268	4.386	4	123.9202	2.454	8	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:C-3:H-1:	C(C[4]C[4]N[4]H)(CCH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H)	C(CC[4]H)(COO)(H)	C(C[4]C[4]N[4]H)(CCH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H){1|C<3>}	C(CC[4]H)(COO)(H)	124.7310	0.000	1	124.7310	0.000	1	124.7310	0.000	1	123.9202	2.454	8	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH)(H){1|O<1>}	C(C[6a]C[6a]2)(CC[4]H)(H)	123.1560	0.000	1	123.1560	0.000	1	123.1080	0.362	3	123.9202	2.454	8	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[4]C)(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[4]C)(CCH)(H){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	122.4840	0.000	1	122.4840	0.000	1	123.1080	0.362	3	123.9202	2.454	8	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[6a]C[4])(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[6a]C[4])(CCH)(H){1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	123.6840	0.000	1	123.6840	0.000	1	123.1080	0.362	3	123.9202	2.454	8	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:2:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:C-3:H-1:	C[6a]-3:C-3:O-2:	C(C[4]C[4,6]C[4]H)(CC[6a]O)(H)	C[4](C[4,6]C[6]2O[4])(C[4]O[4]O)(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(OC)	C(C[4]C[4,6]C[4]H)(CC[6a]O)(H)	C[4](C[4,6]C[6]2O[4])(C[4]O[4]O)(CCH)(H){2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[4]H)(OC)	124.0130	0.000	1	124.0130	0.000	1	124.0130	0.000	1	124.0130	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:3:3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[4]2H)(CC[6a]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H)	C(C[6a]C[6a]2)2(CC[4]H)	C(C[4]C[4]2H)(CC[6a]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)2(CC[4]H)	127.5440	0.000	1	127.5440	0.000	1	127.5440	0.000	1	127.5440	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:1:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:C-4:H-1:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H)	C(CC[4]H)(CH3)(H)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H){1|S<4>,2|C<3>}	C(CC[4]H)(CH3)(H)	123.8130	0.000	1	123.8130	0.000	1	123.8130	0.000	1	123.8130	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:3:3:3:	3:3:3:	C[4]-4:C-3:H-1:	C[4]-4:C[6a]-3:N[4]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[4]C[6a]C[4]N[4])(CC[6a]2)(H)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(N[4]C[4]C)(CCH)	C(C[6a]C[6a]2)2(CC[4]H)	C(C[4]C[6a]C[4]N[4])(CC[6a]2)(H)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(N[4]C[4]C)(CCH){1|N<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)2(CC[4]H)	131.5380	0.000	1	131.5380	0.000	1	131.5380	0.000	1	131.5380	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4,4]Cl2)(C[4]C[4,4]CH)(CCH)(H)	C(CC[4]H)(CCH)(H)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4,4]Cl2)(C[4]C[4,4]CH)(CCH)(H){1|C<4>,1|O<2>}	C(CC[4]H)(CCH)(H)	124.6610	3.198	2	124.6610	10.224	2	126.7034	6.811	11	124.4812	20.007	18	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]CH)2(CCH)(H)	C(CC[4]H)(CCH)(H)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]CH)2(CCH)(H){1|C<3>,1|H<1>}	C(CC[4]H)(CCH)(H)	127.5806	2.229	8	127.5806	4.969	8	126.7034	6.811	11	124.4812	20.007	18	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]C[5]H)(C[4]C[4]CC)(CCH)(H)	C(CC[4]H)(CCO)(H)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]C[5]H)(C[4]C[4]CC)(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[4]H)(CCO)(H)	123.7700	0.000	1	123.7700	0.000	1	126.7034	6.811	11	124.4812	20.007	18	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)2(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)2(CCH)(H){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[4]H)(H)	122.0485	0.951	2	122.0485	0.905	2	123.5926	3.430	5	124.4812	20.007	18	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]C[4]H)2(CCH)(H)	C(C[6a]C[6a]2)(CC[4]H)(H)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]C[4]H)2(CCH)(H){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[4]H)(H)	124.6220	1.560	3	124.6220	2.434	3	123.5926	3.430	5	124.4812	20.007	18	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:C-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[4]C[4]2H)(CCH)(O)	C[4](C[4]C[6a]C[4]H)2(CCO)(H)	C(CC[6a]H)(CC[4]O)(H)	C(C[4]C[4]2H)(CCH)(O)	C[4](C[4]C[6a]C[4]H)2(CCO)(H){1|H<1>,5|C<3>}	C(CC[6a]H)(CC[4]O)(H)	114.4805	0.054	2	114.4805	0.003	2	114.4805	0.003	2	124.4812	20.007	18	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:4:1:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]CH)2(CCH)(H)	C(CC[4]H)(CH3)(H)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]CH)2(CCH)(H){1|C<3>,1|H<1>}	C(CC[4]H)(CH3)(H)	125.0480	0.000	1	125.0480	0.000	1	125.0480	0.000	1	125.0480	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:4:3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:C-3:	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CCH)(H)	C(CC[4]H)(CH3)(COO)	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CCH)(H){1|C<3>,1|C<4>}	C(CC[4]H)(CH3)(COO)	128.2430	1.969	2	128.2430	3.875	2	128.2430	3.875	2	128.2430	3.875	2	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:4:4:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[4]C[4,6]C[4]H)(CCC)(H)	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]CC)(CCH)(H)	C(CC[4]H)(CH3)2	C(C[4]C[4,6]C[4]H)(CCC)(H)	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]CC)(CCH)(H){1|H<1>,3|C<3>}	C(CC[4]H)(CH3)2	128.1080	0.000	1	128.1080	0.000	1	128.1080	0.000	1	128.0090	0.020	2	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	3:4:4:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[6a]2C[4])(C[4]C[4]CH)(CCH)(H)	C(CC[4]H)(CH3)2	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[6a]2C[4])(C[4]C[4]CH)(CCH)(H){2|H<1>,4|C<3>}	C(CC[4]H)(CH3)2	127.9100	0.000	1	127.9100	0.000	1	127.9100	0.000	1	128.0090	0.020	2	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:C-3:H-1:	C[4,6]-4:N[4]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[4]C[4,6]N[4]H)(CCH)(H)	C[4](C[4,6]C[4,6]C[6]H)(N[4]C[4,6]CH)(CCH)(H)	C(CC[6]CH)(CC[4]H)(H)	C(C[4]C[4,6]N[4]H)(CCH)(H)	C[4](C[4,6]C[4,6]C[6]H)(N[4]C[4,6]CH)(CCH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6]CH)(CC[4]H)(H)	129.0420	0.000	1	129.0420	0.000	1	129.0420	0.000	1	129.0420	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:2:	4:4:3:2:	3:1:1:	C[4]-4:C-3:O-2:	C[4,6]-4:C[4]-4:C-3:O-2:	C-3:H-1:H-1:	C(C[4]C[4,6]C[4]O)(CHH)(OC)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC)	C(CC[4]O)(H)2	C(C[4]C[4,6]C[4]O)(CHH)(OC)	C[4](C[4,6]C[6,6a]C[4,6]Cl)(C[4]C[4,6]HH)(CCO)(OC){1|Cl<1>,3|C<3>}	C(CC[4]O)(H)2	123.8280	0.000	1	123.8280	0.000	1	123.8280	0.000	1	123.8280	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:3:4:	4:3:3:1:	3:3:1:	C[4]-4:C-3:C-4:	C[4]-4:N[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCC)(H)	C(C[6a]C[6a]2)(CC[4]C)(H)	C(C[4]C[4]N[4]H)(CC[6a]H)(CH3)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCC)(H){1|O<1>}	C(C[6a]C[6a]2)(CC[4]C)(H)	122.5730	0.000	1	122.5730	0.000	1	122.5730	0.000	1	122.5730	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:4:3:	3:3:3:2:	3:1:1:	C[4]-4:C-4:C-3:	C[4,5]-3:C[4]-3:C-3:O-2:	C-3:H-1:H-1:	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])(CCC)(OC)	C(CC[4]C)(H)2	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])(CCC)(OC){2|C<4>,3|C<3>}	C(CC[4]C)(H)2	123.2000	0.366	2	123.2000	0.134	2	123.2000	0.134	2	123.2000	0.134	2	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:4:3:	4:4:3:1:	3:1:1:	C[4]-4:C-4:C-3:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H)	C(CC[4]C)(H)2	C(C[4]C[4]2H)(CCHH)(CHH)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CCC)(H){2|C<4>}	C(CC[4]C)(H)2	122.1947	1.173	18	122.1947	1.375	18	122.1947	1.375	18	122.1947	1.375	18	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:4:3:	4:4:3:2:	3:1:1:	C[4]-4:C-4:C-3:	C[4,5]-4:C[4]-4:C-3:O-2:	C-3:H-1:H-1:	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(CCC)(OH)	C(CC[4]C)(H)2	C(C[4]C[4,5]C[4]O)(CH3)(CHH)	C[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(CCC)(OH){2|C<4>,3|H<1>}	C(CC[4]C)(H)2	120.9660	0.000	1	120.9660	0.000	1	120.9660	0.000	1	120.9660	0.000	1	124.1039	9.914	66	124.1658	9.941	70
930	478	930	0:SP2_SP2_SP3	C	C[4]	C	4:4:3:	4:4:4:3:	3:1:1:	C[4]-4:C-4:C-3:	C[4]-4:C[4]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[4]C[4]2C)(CH3)(CHH)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CH3)(CCC)	C(CC[4]C)(H)2	C(C[4]C[4]2C)(CH3)(CHH)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CH3)(CCC){1|H<1>,3|C<3>}	C(CC[4]C)(H)2	122.3720	0.245	2	122.3720	0.060	2	122.3720	0.060	2	122.3720	0.060	2	124.1039	9.914	66	124.1658	9.941	70
930	478	941	0:SP2_SP2_SP3	C	C[3x4]	N	4:2:1:	4:4:4:3:	4:3:	C[3x4]-4:N-2:O-1:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-3:	C-4:C-3:	C(C[3x4]C[4,4]3)(NC)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(CNO)	N(CC[6a]CH)(CC[3x4]O)	C(C[3x4]C[4,4]3)(NC)(O)	C[3x4](C[4,4]C[3x4]CH)2(C[4,4]C[3x4]HH)(CNO){1|C<3>}	N(CC[6a]CH)(CC[3x4]O)	115.2080	1.544	2	115.2080	2.385	2	115.2080	2.385	2	115.2080	2.385	2	115.2080	2.385	2	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:2:1:	4:3:3:1:	4:3:	C[4]-4:N-2:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-4:C-3:	C(C[4]C[4]N[4]H)(NC)(H)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHN)(H)	N(CC[6a]CH)(CC[4]H)	C(C[4]C[4]N[4]H)(NC)(H)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHN)(H){1|O<1>,2|C<3>}	N(CC[6a]CH)(CC[4]H)	121.0070	0.000	1	121.0070	0.000	1	121.0070	0.000	1	121.0070	0.000	1	118.5276	10.723	9	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:2:1:	4:4:3:1:	3:3:	C[4]-4:N-2:H-1:	C[4]-4:C[4]-4:C-3:H-1:	N-3:C-3:	C(C[4]C[4]2H)(NN)(H)	C[4](C[4]C[5a]C[4]H)(C[4]C[6a]C[4]H)(CHN)(H)	N(NC[6a]H)(CC[4]H)	C(C[4]C[4]2H)(NN)(H)	C[4](C[4]C[5a]C[4]H)(C[4]C[6a]C[4]H)(CHN)(H){1|N<3>,2|H<1>,3|C<3>}	N(NC[6a]H)(CC[4]H)	121.5270	0.000	1	121.5270	0.000	1	121.5270	0.000	1	121.5270	0.000	1	118.5276	10.723	9	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:2:1:	4:4:3:3:	3:3:	C[4]-4:N-2:O-1:	C[4]-4:C[4]-4:C[6]-3:C-3:	C[6]-3:C-3:	C(C[4]C[4]2C[6])(NC[6])(O)	C[4](C[4]C[4]C[6]H)2(C[6]C[6]2)(CNO)	N(C[6]C[6,6]C[6])(CC[4]O)	C(C[4]C[4]2C[6])(NC[6])(O)	C[4](C[4]C[4]C[6]H)2(C[6]C[6]2)(CNO){6|C<2>}	N(C[6]C[6,6]C[6])(CC[4]O)	115.5260	0.000	1	115.5260	0.000	1	115.5260	0.000	1	115.5260	0.000	1	118.5276	10.723	9	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:2:4:	4:3:3:1:	3:3:	C[4]-4:N-2:C-4:	B[4]-4:C[4]-3:C-3:H-1:	C[6a]-3:C-3:	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H)	N(C[6a]C[6a]2)(CC[4]C)	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H){1|C<3>}	N(C[6a]C[6a]2)(CC[4]C)	116.4060	0.000	1	116.4060	0.000	1	116.4060	0.000	1	116.4060	0.000	1	118.5276	10.723	9	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:4:2:	4:4:3:1:	3:2:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	C-3:O-2:	C(C[4]C[4]2H)(CN[5]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H)	N(CC[4]C)(OH)	C(C[4]C[4]2H)(CN[5]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H){1|C<3>,1|C<4>}	N(CC[4]C)(OH)	117.0880	0.000	1	117.0880	0.000	1	120.9445	29.745	2	120.9445	29.745	2	118.5276	10.723	9	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:4:2:	4:4:3:1:	3:2:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	C-3:O-2:	C(C[4]C[4]2H)(CN[6]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H)	N(CC[4]C)(OH)	C(C[4]C[4]2H)(CN[6]HH)(NO)	C[4](C[4]C[4]HH)2(CCN)(H){1|C<3>,1|C<4>}	N(CC[4]C)(OH)	124.8010	0.000	1	124.8010	0.000	1	120.9445	29.745	2	120.9445	29.745	2	118.5276	10.723	9	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:4:2:	4:4:3:1:	3:3:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	C-3:N-3:	C(C[4]C[4]2H)(CH3)(NN)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CCN)(H)	N(CC[4]C)(NHS)	C(C[4]C[4]2H)(CH3)(NN)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CCN)(H){1|C<4>,3|C<3>}	N(CC[4]C)(NHS)	116.0230	1.768	2	116.0230	3.125	2	116.7977	3.363	3	116.7977	3.363	3	118.5276	10.723	9	117.9240	10.620	11
930	478	941	0:SP2_SP2_SP3	C	C[4]	N	4:4:2:	4:4:3:1:	3:3:	C[4]-4:C-4:N-2:	C[4]-4:C[4]-4:C-3:H-1:	C-3:N-3:	C(C[4]C[4]2H)(CN[5]HH)(NN)	C[4](C[4]C[4]HH)2(CCN)(H)	N(CC[4]C)(NCH)	C(C[4]C[4]2H)(CN[5]HH)(NN)	C[4](C[4]C[4]HH)2(CCN)(H){1|C<3>,1|C<4>}	N(CC[4]C)(NCH)	118.3470	0.000	1	118.3470	0.000	1	116.7977	3.363	3	116.7977	3.363	3	118.5276	10.723	9	117.9240	10.620	11
930	478	951	0:SP2_SP-NON_SP3	C	C[4,5x6]	H	4:3:1:	4:4:4:3:	3:	C[4,5x6]-4:C-3:H-1:	C[4,4,3x6]-4:C[4,3x6]-4:C[6x6]-4:C-3:	C-3:	C(C[4,5x6]C[4,4,3x6]C[4,3x6]C[6x6])(CCH)(H)	C[4,5x6](C[4,4,3x6]C[4,4,3x6]C[4,3x6]H)(C[4,3x6]C[4,4,3x6]C[6,6]H)(C[6x6]C[6,6]C[6x6]H)(CCH)	H(CC[4,5x6]C)	C(C[4,5x6]C[4,4,3x6]C[4,3x6]C[6x6])(CCH)(H)	C[4,5x6](C[4,4,3x6]C[4,4,3x6]C[4,3x6]H)(C[4,3x6]C[4,4,3x6]C[6,6]H)(C[6x6]C[6,6]C[6x6]H)(CCH){1|C<3>,1|O<1>,2|C<4>,2|O<2>,3|H<1>}	H(CC[4,5x6]C)	116.1245	0.227	2	116.1245	0.052	2	116.1245	0.052	2	116.1245	0.052	2	116.1245	0.052	2	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4,6]	H	4:3:1:	4:4:2:3:	3:	C[4,6]-4:C-3:H-1:	C[4,6]-4:C[4]-4:O[6]-2:C-3:	C-3:	C(C[4,6]C[4,6]C[4]O[6])(CC[6a]H)(H)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[6a]C[4]H)(O[6]C[6])(CCH)	H(CC[4,6]C)	C(C[4,6]C[4,6]C[4]O[6])(CC[6a]H)(H)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[6a]C[4]H)(O[6]C[6])(CCH){1|H<1>,1|O<1>,2|O<2>,3|C<3>}	H(CC[4,6]C)	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	117.2220	0.000	1	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:1:1:	3:3:4:3:	3:	C[4]-4:H-1:O-1:	C[4]-3:C[4]-3:C-4:C-3:	C-3:	C(C[4]C[4]2C)(H)(O)	C[4](C[4]C[4]N[5])(C[4]C[4]C)(CC[6a]HH)(CHO)	H(CC[4]O)	C(C[4]C[4]2C)(H)(O)	C[4](C[4]C[4]N[5])(C[4]C[4]C)(CC[6a]HH)(CHO){1|Br<1>,2|C<4>}	H(CC[4]O)	116.5460	0.000	1	116.5460	0.000	1	116.5460	0.000	1	116.5460	0.000	1	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:2:1:	4:3:3:1:	3:	C[4]-4:N-2:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(NC)(H)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHN)(H)	H(CC[4]N)	C(C[4]C[4]N[4]H)(NC)(H)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHN)(H){1|O<1>,2|C<3>}	H(CC[4]N)	119.4960	0.000	1	119.4960	0.000	1	119.4960	0.000	1	119.4960	0.000	1	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:2:1:	4:4:3:1:	3:	C[4]-4:N-2:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(NN)(H)	C[4](C[4]C[5a]C[4]H)(C[4]C[6a]C[4]H)(CHN)(H)	H(CC[4]N)	C(C[4]C[4]2H)(NN)(H)	C[4](C[4]C[5a]C[4]H)(C[4]C[6a]C[4]H)(CHN)(H){1|N<3>,2|H<1>,3|C<3>}	H(CC[4]N)	119.2700	0.000	1	119.2700	0.000	1	119.2700	0.000	1	119.2700	0.000	1	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	3:2:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-3:O[4]-2:C-3:H-1:	C-3:	C(C[4]C[4]O[4]H)(CCH)(H)	C[4](C[4]Ge[4]P)(O[4]Ge[4])(CCH)(H)	H(CC[4]C)	C(C[4]C[4]O[4]H)(CCH)(H)	C[4](C[4]Ge[4]P)(O[4]Ge[4])(CCH)(H){1|C<3>,1|C<4>}	H(CC[4]C)	116.9830	0.000	1	116.9830	0.000	1	116.9830	0.000	1	116.9830	0.000	1	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:2:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:O[4]-2:C-3:H-1:	C-3:	C(C[4]C[4]O[4]H)(CHH)(H)	C[4](C[4]C[4]N[5]C)(O[4]C[4])(CCH)(H)	H(CC[4]C)	C(C[4]C[4]O[4]H)(CHH)(H)	C[4](C[4]C[4]N[5]C)(O[4]C[4])(CCH)(H){1|H<1>,3|C<4>}	H(CC[4]C)	118.0730	0.000	1	118.0730	0.000	1	118.0730	0.000	1	118.0730	0.000	1	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4,5]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4,5]C[4]H)(CHH)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(CCH)(H)	H(CC[4]C)	C(C[4]C[4,5]C[4]H)(CHH)(H)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C)(CCH)(H){1|C<4>,1|N<3>,3|H<1>}	H(CC[4]C)	114.5745	4.106	2	114.5745	16.861	2	114.5745	16.861	2	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(CC[6a]O)(H)	C[4](C[4,6]C[6]2O[4])(C[4]O[4]O)(CCH)(H)	H(CC[4]C)	C(C[4]C[4,6]C[4]H)(CC[6a]O)(H)	C[4](C[4,6]C[6]2O[4])(C[4]O[4]O)(CCH)(H){2|C<4>,4|H<1>}	H(CC[4]C)	117.9940	0.000	1	117.9940	0.000	1	117.9940	0.000	1	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H){1|S<4>,2|C<3>}	H(CC[4]C)	118.1100	0.000	1	118.1100	0.000	1	117.6160	1.092	6	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CC[6a]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CC[6a]2)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H){1|C<4>,2|C<3>}	H(CC[4]C)	116.2660	0.000	1	116.2660	0.000	1	117.6160	1.092	6	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCH)(H){1|S<4>,2|C<3>}	H(CC[4]C)	117.0300	0.805	2	117.0300	0.648	2	117.6160	1.092	6	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]O[4]C)(C[4]O[4]O)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]O[4]C)(C[4]O[4]O)(CCH)(H){2|C<3>}	H(CC[4]C)	118.6300	0.049	2	118.6300	0.002	2	117.6160	1.092	6	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(CCH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]N[4]H)(CCH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H){1|C<3>}	H(CC[4]C)	117.6780	0.000	1	117.6780	0.000	1	118.0654	0.375	5	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)(N[4]C[4]C)(CCH)(H){1|O<1>}	H(CC[4]C)	118.4520	0.000	1	118.4520	0.000	1	118.0654	0.375	5	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[4]C)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[4]C)(CCH)(H){1|O<1>,2|C<3>}	H(CC[4]C)	118.7550	0.000	1	118.7550	0.000	1	118.0654	0.375	5	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[6a]C[4])(CCH)(H)	H(CC[4]C)	C(C[4]C[4]N[4]H)(CC[6a]H)(H)	C[4](C[4]C[4]N[5]H)(N[4]C[6a]C[4])(CCH)(H){1|O<1>,4|C<3>}	H(CC[4]C)	118.2150	0.000	1	118.2150	0.000	1	118.0654	0.375	5	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(CHH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]N[4]H)(CHH)(H)	C[4](C[4]N[4]HH)(N[4]N[4]S)(CCH)(H){1|C<3>}	H(CC[4]C)	117.2270	0.000	1	117.2270	0.000	1	118.0654	0.375	5	117.3690	3.279	14	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:3:3:3:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[6a]-3:N[4]-3:C-3:	C-3:	C(C[4]C[6a]C[4]N[4])(CC[6a]2)(H)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(N[4]C[4]C)(CCH)	H(CC[4]C)	C(C[4]C[6a]C[4]N[4])(CC[6a]2)(H)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(N[4]C[4]C)(CCH){1|N<2>,2|H<1>,4|C<3>}	H(CC[4]C)	114.2470	0.000	1	114.2470	0.000	1	114.2470	0.000	1	114.2470	0.000	1	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6]C[4]H)(CCC)(H)	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]CC)(CCH)(H)	H(CC[4]C)	C(C[4]C[4,6]C[4]H)(CCC)(H)	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]CC)(CCH)(H){1|H<1>,3|C<3>}	H(CC[4]C)	115.9310	0.000	1	115.9310	0.000	1	115.9310	0.000	1	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4,6]-4:N[4]-4:C-3:H-1:	C-3:	C(C[4]C[4,6]N[4]H)(CCH)(H)	C[4](C[4,6]C[4,6]C[6]H)(N[4]C[4,6]CH)(CCH)(H)	H(CC[4]C)	C(C[4]C[4,6]N[4]H)(CCH)(H)	C[4](C[4,6]C[4,6]C[6]H)(N[4]C[4,6]CH)(CCH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(CC[4]C)	115.4540	0.000	1	115.4540	0.000	1	115.4540	0.000	1	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[4]CC)(C[4]C[4]CH)(CCH)(H){1|C<3>,1|C<4>}	H(CC[4]C)	115.8700	0.976	2	115.8700	0.952	2	116.6737	3.740	20	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[6a]2C[4])(C[4]C[4]CH)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CCC)(H)	C[4](C[4]C[6a]2C[4])(C[4]C[4]CH)(CCH)(H){2|H<1>,4|C<3>}	H(CC[4]C)	116.0300	0.000	1	116.0300	0.000	1	116.6737	3.740	20	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4,4]Cl2)(C[4]C[4,4]CH)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4,4]Cl2)(C[4]C[4,4]CH)(CCH)(H){1|C<4>,1|O<2>}	H(CC[4]C)	114.6945	5.652	2	114.6945	31.944	2	116.6737	3.740	20	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]CH)2(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]CH)2(CCH)(H){1|C<3>,1|H<1>}	H(CC[4]C)	116.3519	1.135	9	116.3519	1.288	9	116.6737	3.740	20	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]C[5]H)(C[4]C[4]CC)(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CCH)(H)	C[4](C[4]C[4]C[5]H)(C[4]C[4]CC)(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	H(CC[4]C)	118.1250	0.000	1	118.1250	0.000	1	116.6737	3.740	20	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)2(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[4]CH)2(CCH)(H){1|C<3>,1|H<1>}	H(CC[4]C)	119.0025	0.486	2	119.0025	0.236	2	116.6737	3.740	20	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	951	0:SP2_SP-NON_SP3	C	C[4]	H	4:3:1:	4:4:3:1:	3:	C[4]-4:C-3:H-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]C[4]H)2(CCH)(H)	H(CC[4]C)	C(C[4]C[4]2H)(CC[6a]H)(H)	C[4](C[4]C[6a]C[4]H)2(CCH)(H){1|H<1>,5|C<3>}	H(CC[4]C)	117.6727	0.779	3	117.6727	0.606	3	116.6737	3.740	20	116.5845	3.473	22	116.9676	3.452	42	116.9358	3.251	45
930	478	956	0:SP2_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:	4:4:4:3:	3:1:1:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:H-1:H-1:	C(C[3x4,3x6]C[3x4,3x6]3)(NHH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	N(CC[3x4,3x6]O)(H)2	C(C[3x4,3x6]C[3x4,3x6]3)(NHH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<4>,3|H<1>}	N(CC[3x4,3x6]O)(H)2	118.0100	0.000	1	118.0100	0.000	1	118.0100	0.000	1	118.0100	0.000	1	118.4076	1.069	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:	4:4:4:3:	3:3:1:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-3:H-1:	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(CNO)	N(CC[3x4,3x6]O)(CNO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2Cl)(C[3x4,3x6]C[3x4,3x6]2H)2(CNO){1|C<4>,3|H<1>}	N(CC[3x4,3x6]O)(CNO)(H)	117.3320	0.000	1	117.3320	0.000	1	117.3320	0.000	1	117.3320	0.000	1	118.4076	1.069	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:	4:4:4:3:	3:3:4:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-3:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	N(CC[3x4,3x6]O)2(CCHH)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<4>,3|H<1>}	N(CC[3x4,3x6]O)2(CCHH)	118.1145	0.459	2	118.1145	0.211	2	118.1145	0.211	2	118.1145	0.211	2	118.4076	1.069	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:	4:4:4:3:	3:4:1:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:H-1:	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	N(CC[3x4,3x6]O)(CCHH)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<4>,3|H<1>}	N(CC[3x4,3x6]O)(CCHH)(H)	115.5660	0.000	1	115.5660	0.000	1	115.5660	0.000	1	115.5660	0.000	1	118.4076	1.069	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:	4:4:4:3:	3:4:4:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO)	N(CC[3x4,3x6]O)(CCCH)2	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N(CC[3x4,3x6]O)(CCCH)2	118.3990	0.000	1	119.2103	0.419	6	118.8160	0.485	12	118.8160	0.485	12	118.4076	1.069	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:	4:4:4:3:	3:4:4:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO)	N(CC[3x4,3x6]O)(CCCH)2	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2C[6a])(C[3x4,3x6]C[3x4,3x6]2H)2(CNO){1|C<4>,2|C<3>,3|H<1>}	N(CC[3x4,3x6]O)(CCCH)2	119.3726	0.571	5	119.2103	0.419	6	118.8160	0.485	12	118.8160	0.485	12	118.4076	1.069	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[3x4,3x6]	N	4:3:1:	4:4:4:3:	3:4:4:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:C-3:	C-3:C-4:C-4:	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO)	N(CC[3x4,3x6]O)(CCCH)2	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(CNO){1|C<3>,1|C<4>,2|H<1>}	N(CC[3x4,3x6]O)(CCCH)2	118.4217	0.524	6	118.4217	0.275	6	118.8160	0.485	12	118.8160	0.485	12	118.4076	1.069	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,5,6]	N	4:3:1:	4:4:3:3:	3:4:1:	C[4,5,6]-4:N-3:O-1:	C[4,5]-4:C[4,6]-4:N[5,6]-3:C-3:	C-3:C-4:H-1:	C(C[4,5,6]C[4,5]C[4,6]N[5,6])(NCH)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(N[5,6]C[5]C[6])(CNO)	N(CC[4,5,6]O)(CCHH)(H)	C(C[4,5,6]C[4,5]C[4,6]N[5,6])(NCH)(O)	C[4,5,6](C[4,5]C[4]C[5]H)(C[4,6]C[4]C[6]H)(N[5,6]C[5]C[6])(CNO){1|C<3>,1|C<4>,7|H<1>}	N(CC[4,5,6]O)(CCHH)(H)	117.5520	0.000	1	117.5520	0.000	1	117.5520	0.000	1	117.5520	0.000	1	117.5520	0.000	1	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,5]	N	4:3:1:	4:4:3:1:	4:3:1:	C[4,5]-4:N-3:O-1:	C[4,5,5]-4:C[4,5,5]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[4,5]C[4,5,5]2H)(NCH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CNO)(H)	N(CC[6a]CH)(CC[4,5]O)(H)	C(C[4,5]C[4,5,5]2H)(NCH)(O)	C[4,5](C[4,5,5]C[4,5]C[5,5]H)(C[4,5,5]C[4,5]N[5,5]H)(CNO)(H){1|C<3>,4|H<1>}	N(CC[6a]CH)(CC[4,5]O)(H)	114.2580	0.000	1	114.2580	0.000	1	114.2580	0.000	1	114.2580	0.000	1	114.2580	0.000	1	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,6]	N	4:3:1:	4:4:2:3:	3:3:4:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:O[6]-2:C-3:	C[6a]-3:C-3:C-4:	C(C[4,6]C[4,6]C[4]O[6])(NC[6a]C)(O)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[4]CH)(O[6]C[6])(CNO)	N(C[6a]C[6a]2)(CC[4,6]O)(CCHH)	C(C[4,6]C[4,6]C[4]O[6])(NC[6a]C)(O)	C[4,6](C[4,6]C[4]C[6]H)(C[4]C[4]CH)(O[6]C[6])(CNO){1|O<1>,2|H<1>,3|C<4>}	N(C[6a]C[6a]2)(CC[4,6]O)(CCHH)	115.3010	0.084	3	115.3010	0.007	3	115.3010	0.007	3	115.3010	0.007	3	117.0048	3.677	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,6]	N	4:3:1:	4:4:2:3:	3:4:1:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4,6]-4:O[6]-2:C-3:	C-3:C-4:H-1:	C(C[4,6]C[4,6]2O[6])(NCH)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(CNO)	N(CC[4,6]O)(CCCH)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(CNO){1|H<1>,1|O<1>,4|C<3>}	N(CC[4,6]O)(CCCH)(H)	116.1093	0.711	6	116.1093	0.505	6	116.1093	0.505	6	116.1093	0.505	6	117.0048	3.677	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,6]	N	4:3:1:	4:4:2:3:	4:3:1:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4,6]-4:O[6]-2:C-3:	C-4:C-3:H-1:	C(C[4,6]C[4,6]2O[6])(NCH)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(CNO)	N(CC[6a]CH)(CC[4,6]O)(H)	C(C[4,6]C[4,6]2O[6])(NCH)(O)	C[4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]C)(O[6]C[6,6a])(CNO){1|H<1>,1|O<1>,4|C<3>}	N(CC[6a]CH)(CC[4,6]O)(H)	116.6320	1.249	4	116.6320	1.559	4	116.6320	1.559	4	116.6320	1.559	4	117.0048	3.677	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,6]	N	4:3:1:	4:4:3:3:	3:4:4:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO)	N(CC[4,6]O)(CCHH)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO){1|C<2>,2|C<3>,2|C<4>}	N(CC[4,6]O)(CCHH)2	120.0530	0.000	1	119.9385	0.026	2	119.9988	0.560	4	119.9988	0.560	4	117.0048	3.677	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,6]	N	4:3:1:	4:4:3:3:	3:4:4:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO)	N(CC[4,6]O)(CCHH)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]N[6]O)(CNO){1|O<2>,2|C<3>,2|C<4>}	N(CC[4,6]O)(CCHH)2	119.8240	0.000	1	119.9385	0.026	2	119.9988	0.560	4	119.9988	0.560	4	117.0048	3.677	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,6]	N	4:3:1:	4:4:3:3:	3:4:4:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO)	N(CC[4,6]O)(CCHH)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO){1|C<4>,1|O<2>,2|C<3>}	N(CC[4,6]O)(CCHH)2	120.9640	0.000	1	120.0590	1.638	2	119.9988	0.560	4	119.9988	0.560	4	117.0048	3.677	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4,6]	N	4:3:1:	4:4:3:3:	3:4:4:	C[4,6]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C[6]-3:C-3:	C-3:C-4:C-4:	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO)	N(CC[4,6]O)(CCHH)2	C(C[4,6]C[4,6]C[4]C[6])(NCC)(O)	C[4,6](C[4,6]C[6,6a]C[4]C)(C[4]C[4]HH)(C[6]O[6]O)(CNO){1|H<1>,1|O<2>,2|C<3>}	N(CC[4,6]O)(CCHH)2	119.1540	0.000	1	120.0590	1.638	2	119.9988	0.560	4	119.9988	0.560	4	117.0048	3.677	17	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	3:3:4:3:	4:3:1:	C[4]-4:N-3:O-1:	C[6a]-3:N[4]-3:C[4]-4:C-3:	C-4:C-3:H-1:	C(C[4]C[6a]C[4]N[4])(NCH)(O)	C[4](C[6a]C[6a]N[6a])(N[4]C[6a]C[4])(C[4]C[4]CH)(CNO)	N(CC[6a]HH)(CC[4]O)(H)	C(C[4]C[6a]C[4]N[4])(NCH)(O)	C[4](C[6a]C[6a]N[6a])(N[4]C[6a]C[4])(C[4]C[4]CH)(CNO){1|H<1>,1|O<1>,4|C<3>}	N(CC[6a]HH)(CC[4]O)(H)	116.9410	0.000	1	116.9410	0.000	1	116.9410	0.000	1	116.9410	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	3:4:4:3:	3:4:1:	C[4]-4:N-3:O-1:	N[6,6]-3:C[4]-4:C[4]-4:C-3:	C-3:C-4:H-1:	C(C[4]N[6,6]C[4]2)(NCH)(O)	C[4](N[6,6]C[6,6]2)(C[4]C[4]HH)2(CNO)	N(CC[4]O)(CCHH)(H)	C(C[4]N[6,6]C[4]2)(NCH)(O)	C[4](N[6,6]C[6,6]2)(C[4]C[4]HH)2(CNO){2|C<3>,2|C<4>,4|H<1>}	N(CC[4]O)(CCHH)(H)	114.6230	0.000	1	114.6230	0.000	1	114.6230	0.000	1	114.6230	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	3:1:1:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H)	N(CC[4]O)(H)2	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H){1|O<1>}	N(CC[4]O)(H)2	115.5390	0.000	1	115.2650	0.150	2	115.2650	0.150	2	115.2650	0.150	2	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	3:1:1:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-3:H-1:H-1:	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H)	N(CC[4]O)(H)2	C(C[4]C[4]N[4]H)(NHH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CNO)(H){2|H<1>}	N(CC[4]O)(H)2	114.9910	0.000	1	115.2650	0.150	2	115.2650	0.150	2	115.2650	0.150	2	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]N[4]H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]N[4]H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CNO)(H){2|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	114.3370	0.000	1	114.3370	0.000	1	114.3370	0.000	1	114.3370	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	3:4:2:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:C-4:O-2:	C(C[4]C[4]2H)(NCO)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H)	N(CC[4]O)(CH3)(OC)	C(C[4]C[4]2H)(NCO)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H){1|C<4>}	N(CC[4]O)(CH3)(OC)	116.7755	0.419	2	116.7755	0.176	2	116.7755	0.176	2	116.7755	0.176	2	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	3:4:3:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C[6a]-3:C-4:C-3:	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[4]O)	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]N[4]CH)(C[4]N[4]O)(CNO)(H){1|C<4>}	N(C[6a]C[6a]2)(CC[6a]HH)(CC[4]O)	117.5187	0.542	3	117.5187	0.294	3	117.5187	0.294	3	117.5187	0.294	3	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	3:4:4:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:H-1:	C-3:C-4:C-4:	C(C[4]C[4]2H)(NCC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]N)(CNO)(H)	N(CC[4]O)(CCHH)2	C(C[4]C[4]2H)(NCC)(O)	C[4](C[4]C[4]CH)(C[4]C[4]N)(CNO)(H){1|C<3>}	N(CC[4]O)(CCHH)2	120.1700	0.000	1	120.1700	0.000	1	120.1700	0.000	1	120.1700	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	4:3:1:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C-4:C-3:H-1:	C(C[4]C[4]N[4]H)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H)	N(CC[6a]CH)(CC[4]O)(H)	C(C[4]C[4]N[4]H)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H){2|H<1>}	N(CC[6a]CH)(CC[4]O)(H)	115.2090	0.000	1	115.2090	0.000	1	115.2090	0.000	1	115.8097	0.426	6	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:1:	4:3:1:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-3:H-1:	C[4]-4:C-3:H-1:	C(C[4]C[4]N[4]H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H)	N(C[4]C[4]2H)(CC[4]O)(H)	C(C[4]C[4]N[4]H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(N[4]C[4]N)(CNO)(H){2|H<1>}	N(C[4]C[4]2H)(CC[4]O)(H)	115.9298	0.651	5	115.9298	0.424	5	115.9298	0.424	5	115.8097	0.426	6	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:3:2:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-3:C-3:O-2:	C-3:C-4:H-1:	C(C[4]C[4]2O)(NCH)(O)	C[4](C[4]C[5]N[4]H)(C[4]N[4]O)(CNO)(OC)	N(CC[4]O)(CC3)(H)	C(C[4]C[4]2O)(NCH)(O)	C[4](C[4]C[5]N[4]H)(C[4]N[4]O)(CNO)(OC){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N(CC[4]O)(CC3)(H)	113.8820	0.000	1	113.8820	0.000	1	113.8820	0.000	1	113.8820	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:4:3:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:N[4]-3:C-4:C-3:	C-3:C-4:H-1:	C(C[4]C[4]N[4]C)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CH3)(CNO)	N(CC[4]O)(CCCH)(H)	C(C[4]C[4]N[4]C)(NCH)(O)	C[4](C[4]C[4]HH)(N[4]C[4]C)(CH3)(CNO){2|H<1>}	N(CC[4]O)(CCCH)(H)	116.4120	0.414	2	116.4120	0.172	2	116.4120	0.172	2	116.4120	0.172	2	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:3:4:3:	4:4:3:	C[4]-4:N-3:O-1:	C[4]-4:C[6a]-3:C[4]-4:C-3:	C-4:S-4:C-3:	C(C[4]C[6a]C[4]2)(NCS)(O)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(C[4]C[4]HH)(CNO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	C(C[4]C[6a]C[4]2)(NCS)(O)	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(C[4]C[4]HH)(CNO){3|H<1>,5|C<3>}	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	118.3280	0.000	1	118.3280	0.000	1	118.3280	0.000	1	118.3280	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:1:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[4]C[4]2H)(NHH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(CC[4]O)(H)2	C(C[4]C[4]2H)(NHH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	N(CC[4]O)(H)2	115.2040	0.173	2	115.2040	0.030	2	115.2040	0.030	2	115.2040	0.030	2	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4,5]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4,5]C[4]H)(NC[6a]H)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4,5]C[4]H)(NC[6a]H)(O)	C[4](C[4,5]C[4,5]O[5]H)(C[4]C[4,5]HH)(CNO)(H){1|H<1>,2|C<4>}	N(C[6a]C[6a]2)(CC[4]O)(H)	115.5030	0.000	1	115.5030	0.000	1	115.5030	0.000	1	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:N-3:H-1:	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H)	N(CC[4]O)(NCH)(H)	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H){1|H<1>,3|C<3>}	N(CC[4]O)(NCH)(H)	118.1260	1.213	2	118.1260	1.472	2	116.9283	5.039	3	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:N-3:H-1:	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(CC[4]O)(NCH)(H)	C(C[4]C[4]2H)(NHN)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	N(CC[4]O)(NCH)(H)	114.5330	0.000	1	114.5330	0.000	1	116.9283	5.039	3	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]CH)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]CH)2(CNO)(H){1|C<3>,1|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	111.7520	0.000	1	111.7520	0.000	1	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	112.5880	0.000	1	112.6345	0.004	2	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]C[6]H)(C[4]C[4]CC)(CNO)(H){2|H<1>,3|C<4>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	112.6810	0.000	1	112.6345	0.004	2	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]HH)2(CNO)(H)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]HH)2(CNO)(H){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[4]O)(H)	115.0350	0.000	1	115.0350	0.000	1	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]SiH)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[4]SiH)2(CNO)(H){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	114.1010	0.000	1	114.1010	0.000	1	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[5a]C[4]H)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[5a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	113.6040	0.000	1	113.6040	0.000	1	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(CNO)(H){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[4]O)(H)	114.3155	0.347	2	114.3155	0.121	2	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CNO)(H)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CNO)(H){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[4]O)(H)	115.0980	0.000	1	115.0980	0.000	1	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(C[6a]C[5a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	N(C[6a]C[5a,6a]C[6a])(CC[4]O)(H)	113.8770	0.000	1	113.8770	0.000	1	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(H)	113.7357	0.858	4	113.7357	0.737	4	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	N(C[6a]C[6a]2)(CC[4]O)(H)	114.3400	0.000	1	114.3400	0.000	1	113.7767	0.959	15	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	N[4]-3:C-3:H-1:	C(C[4]C[4]2H)(NN[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H)	N(N[4]C[4]2)(CC[4]O)(H)	C(C[4]C[4]2H)(NN[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H){2|H<1>}	N(N[4]C[4]2)(CC[4]O)(H)	116.0720	0.000	1	116.0720	0.000	1	116.0720	0.000	1	114.4505	2.761	20	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:3:4:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(CH3)	C(C[4]C[4]2H)(NC[6a]C)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(CH3)	117.1060	0.000	1	117.1060	0.000	1	117.1060	0.000	1	117.1060	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(CC[4]O)(CCHH)(H)	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){1|H<1>,5|C<3>}	N(CC[4]O)(CCHH)(H)	113.9490	0.000	1	115.1160	2.724	2	115.1160	2.724	2	115.1160	2.724	2	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H)	N(CC[4]O)(CCHH)(H)	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[6a]C[4]H)2(CNO)(H){2|H<1>,4|C<3>}	N(CC[4]O)(CCHH)(H)	116.2830	0.000	1	115.1160	2.724	2	115.1160	2.724	2	115.1160	2.724	2	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:N-3:O-1:	C[4,6]-4:C[4]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[4]C[4,6]C[4]H)(NCH)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a]H)(CNO)(H)	N(CC[6a]CH)(CC[4]O)(H)	C(C[4]C[4,6]C[4]H)(NCH)(O)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C[6a]H)(CNO)(H){2|C<4>,4|C<3>}	N(CC[6a]CH)(CC[4]O)(H)	116.8880	0.000	1	116.8880	0.000	1	116.8880	0.000	1	116.2928	1.220	5	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:F-1:	C-4:C-3:H-1:	C(C[4]C[4]2F)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(F)	N(CC[6a]CH)(CC[4]O)(H)	C(C[4]C[4]2F)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(F){2|H<1>}	N(CC[6a]CH)(CC[4]O)(H)	115.8190	0.000	1	115.8190	0.000	1	115.8190	0.000	1	116.2928	1.220	5	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CNO)(H)	N(CC[6a]CH)(CC[4]O)(H)	C(C[4]C[4]2H)(NCH)(O)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(CNO)(H){2|H<1>}	N(CC[6a]CH)(CC[4]O)(H)	114.5610	0.000	1	114.5610	0.000	1	114.5610	0.000	1	116.2928	1.220	5	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:1:	4:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:H-1:	C[4]-4:C-3:H-1:	C(C[4]C[4]2H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H)	N(C[4]C[4]2H)(CC[4]O)(H)	C(C[4]C[4]2H)(NC[4]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HN)(CNO)(H){2|H<1>}	N(C[4]C[4]2H)(CC[4]O)(H)	117.0980	0.072	2	117.0980	0.005	2	117.0980	0.005	2	116.2928	1.220	5	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:2:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-2:	C-3:C-4:H-1:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NC)	N(CC[4]O)(CCCH)(H)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NC){2|H<1>}	N(CC[4]O)(CCCH)(H)	118.2370	0.000	1	118.2370	0.000	1	118.2370	0.000	1	118.2370	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:C-3:	C-3:C-4:H-1:	C(C[4]C[4]2C)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)2	N(CC[4]O)(CCCH)(H)	C(C[4]C[4]2C)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)2{2|H<1>}	N(CC[4]O)(CCCH)(H)	116.5515	1.217	2	116.5515	1.481	2	116.5515	1.481	2	116.8451	0.933	11	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH)	N(CC[4]O)(CCCH)(H)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CNO)(NCH){2|H<1>}	N(CC[4]O)(CCCH)(H)	115.3960	0.000	1	115.3960	0.000	1	116.8194	1.006	8	116.8451	0.933	11	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NCH)	N(CC[4]O)(CCCH)(H)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]C[4]HH)2(CNO)(NCH){2|H<1>}	N(CC[4]O)(CCCH)(H)	116.9665	1.059	2	116.9665	1.121	2	116.8194	1.006	8	116.8451	0.933	11	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C-3:C-4:H-1:	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	N(CC[4]O)(CH3)(H)	C(C[4]C[4]2N)(NCH)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	N(CC[4]O)(CH3)(H)	117.0452	0.949	5	117.0452	0.900	5	116.8194	1.006	8	116.8451	0.933	11	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:3:	3:4:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:N[5]-3:C-3:	C-3:C-4:H-1:	C(C[4]C[4]2N[5])(NCH)(O)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(CNO)	N(CC[4]O)(CCHH)(H)	C(C[4]C[4]2N[5])(NCH)(O)	C[4](C[4]C[4]HH)2(N[5]C[5]2)(CNO){1|C<4>,1|N<3>,2|H<1>,2|O<1>}	N(CC[4]O)(CCHH)(H)	117.6380	0.000	1	117.6380	0.000	1	117.6380	0.000	1	116.8451	0.933	11	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:3:3:	4:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-3:N-3:	C[4]-4:C-3:H-1:	C(C[4]C[4]2N)(NC[4]H)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	N(C[4]C[4]2C)(CC[4]O)(H)	C(C[4]C[4]2N)(NC[4]H)(O)	C[4](C[4]S[4]HH)2(CNO)(NCH)	N(C[4]C[4]2C)(CC[4]O)(H)	116.9912	1.130	5	116.9912	1.278	5	116.9912	1.278	5	116.9912	1.278	5	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:4:3:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(CNO)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[4]HH)(C[4]C[4]HO)(CCHH)(CNO){2|H<1>}	N(C[6a]C[6a]2)(CC[4]O)(H)	115.9530	1.106	2	115.9530	1.223	2	115.5310	1.146	3	115.5310	1.146	3	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:1:	4:4:4:3:	3:3:1:	C[4]-4:N-3:O-1:	C[4]-4:C[4]-4:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CHHO)(CNO)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4]2C)(NC[6a]H)(O)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CHHO)(CNO){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[4]O)(H)	114.6870	0.000	1	114.6870	0.000	1	115.5310	1.146	3	115.5310	1.146	3	115.8960	2.812	72	116.4661	3.496	108
930	478	956	0:SP2_SP2_SP3	C	C[4]	N	4:3:2:	4:3:3:1:	3:3:1:	C[4]-4:N-3:O-2:	C[4]-4:C[4]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[4]C[4]2H)(NC[6a]H)(OPd)	C[4](C[4]C[4]PdH)(C[4]C[4]H)(CNO)(H)	N(C[6a]C[6a]2)(CC[4]O)(H)	C(C[4]C[4]2H)(NC[6a]H)(OPd)	C[4](C[4]C[4]PdH)(C[4]C[4]H)(CNO)(H){1|H<1>}	N(C[6a]C[6a]2)(CC[4]O)(H)	118.6110	0.000	1	118.6110	0.000	1	118.6110	0.000	1	118.6110	0.000	1	115.8960	2.812	72	116.4661	3.496	108
930	478	983	0:SP2_SP1_SP3	C	C[4]	C	3:4:2:	4:4:3:2:	3:3:	C[6a]-3:C[4]-4:C-2:	C[4]-4:C[4]-4:C-3:O-2:	C-3:C-3:	C(C[6a]C[6a]2)(C[4]C[4]2O)(CC)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]C)(OC)	C(CC[6a]C[4])(CC[6a]2)	C(C[6a]C[6a]2)(C[4]C[4]2O)(CC)	C[4](C[4]C[6a]C[4]H)(C[4]C[4]HH)(CC[6a]C)(OC){2|C<3>,2|H<1>}	C(CC[6a]C[4])(CC[6a]2)	119.2680	0.000	1	119.2680	0.000	1	119.2680	0.000	1	119.2680	0.000	1	119.2680	0.000	1	119.2680	0.000	1
930	486	486	0:SP2_SP3_SP3	C	C[3]	C[3]	3:4:4:	4:4:3:1:	4:4:3:1:	C[5]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	117.1310	0.000	1	117.6207	7.264	10	117.6207	7.264	10
930	486	486	0:SP2_SP3_SP3	C	C[3]	C[3]	4:4:1:	4:2:3:3:	4:2:3:1:	C[3]-4:C[3]-4:O-1:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:O[3]-2:C-3:H-1:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	120.9270	0.413	2	120.9270	0.171	2	120.9270	0.171	2	120.9270	0.171	2	117.6207	7.264	10	117.6207	7.264	10
930	486	486	0:SP2_SP3_SP3	C	C[3]	C[3]	4:4:1:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C(C[3]C[3]2H)2(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	C(C[3]C[3]2H)2(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	114.5900	0.448	2	114.5900	0.201	2	114.5900	0.201	2	114.5900	0.201	2	117.6207	7.264	10	117.6207	7.264	10
930	486	486	0:SP2_SP3_SP3	C	C[3]	C[3]	4:4:1:	4:4:3:3:	4:4:3:3:	C[3]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:C-3:	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	121.8480	0.000	1	121.8480	0.000	1	121.8480	0.000	1	121.8480	0.000	1	117.6207	7.264	10	117.6207	7.264	10
930	486	486	0:SP2_SP3_SP3	C	C[3]	C[3]	4:4:3:	4:4:3:1:	4:4:3:1:	C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C(C[3]C[3]2H)2(C[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C(C[3]C[3]2H)2(C[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	116.5485	0.828	4	116.5485	0.686	4	116.5485	0.686	4	116.5485	0.686	4	117.6207	7.264	10	117.6207	7.264	10
930	486	490	0:SP2_SP3_SP3	C	C[3,5,6]	C	4:4:1:	4:4:4:3:	3:1:1:1:	C[3,5,6]-4:C-4:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO)	C(CC[3,5,6]O)(H)3	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>}	C(CC[3,5,6]O)(H)3	117.8845	0.333	2	117.8845	0.111	2	117.8845	0.111	2	117.8845	0.111	2	117.8845	0.111	2	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,5]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(CC[3,5]O)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|C<3>,1|C<4>,5|H<1>}	C(CC[3,5]O)(H)3	118.5170	0.000	1	118.2614	0.598	10	118.2614	0.598	10	118.2614	0.598	10	118.3536	1.081	16	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,5]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(CC[3,5]O)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|O<2>,2|C<4>,4|H<1>}	C(CC[3,5]O)(H)3	118.1240	0.000	1	118.2614	0.598	10	118.2614	0.598	10	118.2614	0.598	10	118.3536	1.081	16	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,5]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(CC[3,5]O)(H)3	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	C(CC[3,5]O)(H)3	118.2466	0.870	8	118.2614	0.598	10	118.2614	0.598	10	118.2614	0.598	10	118.3536	1.081	16	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,5]	C	4:4:1:	4:4:2:3:	3:2:1:1:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:O-2:H-1:H-1:	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(CC[3,5]O)(OC)(H)2	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	C(CC[3,5]O)(OC)(H)2	117.4530	0.000	1	117.4530	0.000	1	117.4530	0.000	1	117.4530	0.000	1	118.3536	1.081	16	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,5]	C	4:4:1:	4:4:4:3:	3:4:1:1:	C[3,5]-4:C-4:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:C-4:H-1:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO)	C(CC[3,5]O)(CC3)(H)2	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(CC[3,5]O)(CC3)(H)2	121.4230	0.000	1	121.4230	0.000	1	121.4230	0.000	1	121.4230	0.000	1	118.3536	1.081	16	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,5]	C	4:4:2:	4:4:3:3:	3:1:1:1:	C[3,5]-4:C-4:N-2:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C-3:H-1:H-1:H-1:	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN)	C(CC[3,5]N)(H)3	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN){1|C<3>,2|C<4>,3|H<1>}	C(CC[3,5]N)(H)3	118.0418	0.213	4	118.0418	0.045	4	118.0418	0.045	4	118.0418	0.045	4	118.3536	1.081	16	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,6]	C	4:4:1:	4:3:2:3:	3:1:1:1:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[6]-3:O[3]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO)	C(CC[3,6]O)(H)3	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	C(CC[3,6]O)(H)3	119.1930	0.000	1	119.1930	0.000	1	119.1930	0.000	1	119.1930	0.000	1	119.2982	1.285	4	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,6]	C	4:4:1:	4:4:2:3:	3:1:1:1:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO)	C(CC[3,6]O)(H)3	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO){1|C<4>,2|H<1>}	C(CC[3,6]O)(H)3	118.5475	0.368	2	118.5475	0.136	2	118.5475	0.136	2	118.5475	0.136	2	119.2982	1.285	4	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3,6]	C	4:4:1:	4:4:3:3:	3:4:4:1:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:C-4:C-4:H-1:	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO)	C(CC[3,6]O)(CCHH)(CH3)(H)	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	C(CC[3,6]O)(CCHH)(CH3)(H)	120.9050	0.000	1	120.9050	0.000	1	120.9050	0.000	1	120.9050	0.000	1	119.2982	1.285	4	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:3:4:	4:2:3:1:	3:1:1:1:	C[3]-4:C-3:C-4:	C[3]-4:O[3]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(CC[3]C)(H)3	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(CC[3]C)(H)3	115.0680	0.238	2	115.0680	0.056	2	115.0680	0.056	2	115.0680	0.056	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	2:2:4:3:	3:1:1:1:	C[3]-4:C-4:H-1:	H[3]-2:O[3]-2:N-4:C-3:	C-3:H-1:H-1:H-1:	C(C[3]H[3]O[3]N)(CH3)(H)	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	C(CC[3]H)(H)3	C(C[3]H[3]O[3]N)(CH3)(H)	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	C(CC[3]H)(H)3	112.4110	0.000	1	112.4110	0.000	1	112.4110	0.000	1	112.4110	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	3:3:2:3:	3:1:1:1:	C[3]-4:C-4:O-1:	C[6a]-3:C[3]-3:N[3]-2:C-3:	C-3:H-1:H-1:H-1:	C(C[3]C[6a]C[3]N[3])(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO)	C(CC[3]O)(H)3	C(C[3]C[6a]C[3]N[3])(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO){2|C<3>,2|H<1>}	C(CC[3]O)(H)3	117.3560	0.000	1	117.3560	0.000	1	117.3560	0.000	1	117.3560	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	3:4:4:3:	3:1:1:1:	C[3]-4:C-4:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:H-1:H-1:H-1:	C(C[3]C[6a]C[3]2)(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO)	C(CC[3]O)(H)3	C(C[3]C[6a]C[3]2)(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO){2|C<3>,2|H<1>}	C(CC[3]O)(H)3	118.6150	0.000	1	118.6150	0.000	1	118.6150	0.000	1	118.6150	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	3:4:4:3:	3:3:1:1:	C[3]-4:C-4:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-3:H-1:H-1:	C(C[3]C[6a]C[3]2)(CCHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO)	C(CC[3]O)(CCC)(H)2	C(C[3]C[6a]C[3]2)(CCHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO){2|C<3>,2|H<1>}	C(CC[3]O)(CCC)(H)2	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:2:3:1:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(CH3)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C(CC[3]O)(H)3	C(C[3]C[3]O[3]H)(CH3)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C(CC[3]O)(H)3	116.9145	2.412	2	116.9145	5.817	2	116.9145	5.817	2	116.9145	5.817	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:2:3:1:	4:3:1:1:	C[3]-4:C-4:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-4:C-3:H-1:H-1:	C(C[3]C[3]O[3]H)(CCHH)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(CC[5]CH)(CC[3]O)(H)2	C(C[3]C[3]O[3]H)(CCHH)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(CC[5]CH)(CC[3]O)(H)2	116.3900	0.000	1	116.3900	0.000	1	116.3900	0.000	1	116.3900	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:2:4:3:	3:4:4:1:	C[3]-4:C-4:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:C-4:C-4:H-1:	C(C[3]C[3]O[3]C)(CCCH)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	C(CC[3]O)(CCHO)(CH3)(H)	C(C[3]C[3]O[3]C)(CCCH)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	C(CC[3]O)(CCHO)(CH3)(H)	118.8350	0.000	1	118.8350	0.000	1	118.8350	0.000	1	118.8350	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:3:3:1:	3:4:4:4:	C[3]-4:C-4:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[3]C[3]N[3]H)(CC3)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	C(CC[3]O)(CH3)3	C(C[3]C[3]N[3]H)(CC3)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	C(CC[3]O)(CH3)3	116.0840	0.000	1	116.0840	0.000	1	116.0840	0.000	1	116.0840	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:3:4:3:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-3:S-4:C-3:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2S)(CH3)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C(CC[3]O)(H)3	C(C[3]C[3]2S)(CH3)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C(CC[3]O)(H)3	118.7550	0.000	1	118.7550	0.000	1	118.7550	0.000	1	118.7550	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3,5]2H)(CH3)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	C(CC[3]O)(H)3	C(C[3]C[3,5]2H)(CH3)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	C(CC[3]O)(H)3	114.7440	0.000	1	114.7440	0.000	1	114.7440	0.000	1	115.4735	1.064	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(CC[3]O)(H)3	C(C[3]C[3]2H)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(CC[3]O)(H)3	116.2030	0.000	1	116.2030	0.000	1	116.2030	0.000	1	115.4735	1.064	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:3:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C(C[3]C[3]2H)(CC[6a]HH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	C(C[6a]C[6a]2)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6a]HH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[3]O)(H)2	116.3265	0.547	2	116.3265	0.299	2	116.3265	0.299	2	116.3265	0.299	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:3:2:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:S-2:H-1:	C(C[3]C[3]2H)(CCHS)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[3]O)(CNO)(SC)(H)	C(C[3]C[3]2H)(CCHS)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[3]O)(CNO)(SC)(H)	116.7160	0.000	1	116.7160	0.000	1	116.7160	0.000	1	116.7160	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:3:3:1:	C-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:N[5]-3:C-3:H-1:	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	116.6990	0.000	1	116.6990	0.000	1	116.6990	0.000	1	115.1440	4.836	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:3:3:1:	C-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:N[6]-3:C-3:H-1:	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	115.1440	4.836	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:3:4:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:P-4:H-1:	C(C[3]C[3]2H)(CC[6a]HP)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	C(C[3]C[3]2H)(CC[6a]HP)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	115.8980	0.000	1	115.8980	0.000	1	115.8980	0.000	1	115.8980	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[3]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[3]C[3,5]2H)(CCHH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	C(CC[3]O)(CC3)(H)2	C(C[3]C[3,5]2H)(CCHH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	C(CC[3]O)(CC3)(H)2	121.8050	0.000	1	121.8050	0.000	1	121.8050	0.000	1	118.1505	26.711	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:4:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:H-1:	C(C[3]C[3]2H)(CCHH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(CC[3]O)(CCHH)(H)2	C(C[3]C[3]2H)(CCHH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(CC[3]O)(CCHH)(H)2	114.4960	0.000	1	114.4960	0.000	1	114.4960	0.000	1	118.1505	26.711	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:4:3:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]CH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C(C[3]C[3]2H)(CC[6a]CH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	116.4635	0.090	2	116.4635	0.008	2	116.4635	0.008	2	116.4635	0.008	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	3:4:4:4:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:C-4:C-4:	C(C[3]C[3]2H)(CC3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(CC[3]O)(CH3)3	C(C[3]C[3]2H)(CC3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(CC[3]O)(CH3)3	116.8930	0.000	1	116.8930	0.000	1	116.8930	0.000	1	116.8930	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	4:3:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(C[6]C[6]O[6]C)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C(C[6]C[6]O[6]C)(CC[3]O)(H)2	117.7510	1.430	2	117.7510	2.044	2	117.3757	1.445	3	117.3757	1.445	3	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:1:	4:3:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6]C[6]2H)(CC[3]O)(H)2	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6]C[6]2H)(CC[3]O)(H)2	116.6250	0.000	1	116.6250	0.000	1	117.3757	1.445	3	117.3757	1.445	3	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:2:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	C(CC[3]O)(H)3	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	C(CC[3]O)(H)3	117.8460	0.000	1	117.8460	0.000	1	117.8460	0.000	1	117.8460	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[3]C[3,5]C[3]C)(CH3)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	C(CC[3]O)(H)3	C(C[3]C[3,5]C[3]C)(CH3)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	C(CC[3]O)(H)3	118.3565	0.368	2	118.3565	0.136	2	118.3565	0.136	2	117.4313	0.911	6	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3,6]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[3]C[3,6]C[3]C)(CH3)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2	C(CC[3]O)(H)3	C(C[3]C[3,6]C[3]C)(CH3)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2{2|C<3>,2|N<3>,2|O<1>}	C(CC[3]O)(H)3	117.6165	0.223	2	117.6165	0.050	2	117.6165	0.050	2	117.4313	0.911	6	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:3:3:	3:1:1:1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2	C(CC[3]O)(H)3	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	C(CC[3]O)(H)3	116.3210	0.352	2	116.3210	0.124	2	116.3210	0.124	2	117.4313	0.911	6	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:4:3:	3:2:1:1:	C[3]-4:C-4:O-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-3:O-2:H-1:H-1:	C(C[3]C[3,6]2C)(CHHO)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	C(CC[3]O)(OH)(H)2	C(C[3]C[3,6]2C)(CHHO)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	C(CC[3]O)(OH)(H)2	118.0980	0.000	1	118.0980	0.000	1	118.0980	0.000	1	118.0980	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:1:	4:4:4:3:	3:4:1:1:	C[3]-4:C-4:O-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C-3:C-4:H-1:H-1:	C(C[3]C[3]2C[5])(CCHH)(O)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO)	C(CC[3]O)(CHHI)(H)2	C(C[3]C[3]2C[5])(CCHH)(O)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO){1|N<2>,1|O<1>,2|C<3>}	C(CC[3]O)(CHHI)(H)2	120.8200	0.000	1	120.8200	0.000	1	120.8200	0.000	1	120.8200	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:2:	4:4:3:1:	3:1:1:1:	C[3]-4:C-4:N-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(NN)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C(CC[3]N)(H)3	C(C[3]C[3]2H)(CH3)(NN)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C(CC[3]N)(H)3	119.8560	0.000	1	119.8560	0.000	1	120.1725	0.200	2	120.1725	0.200	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:2:	4:4:3:1:	3:1:1:1:	C[3]-4:C-4:N-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2H)(CH3)(NO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	C(CC[3]N)(H)3	C(C[3]C[3]2H)(CH3)(NO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	C(CC[3]N)(H)3	120.4890	0.000	1	120.4890	0.000	1	120.1725	0.200	2	120.1725	0.200	2	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:2:	4:4:3:3:	3:1:1:1:	C[3]-4:C-4:N-2:	C[3]-4:C[3]-4:C-3:C-3:	C-3:H-1:H-1:H-1:	C(C[3]C[3]2C)(CH3)(NO)	C[3](C[3]C[3]HH)2(CCN)(CNO)	C(CC[3]N)(H)3	C(C[3]C[3]2C)(CH3)(NO)	C[3](C[3]C[3]HH)2(CCN)(CNO)	C(CC[3]N)(H)3	119.8310	0.000	1	119.8310	0.000	1	119.8310	0.000	1	119.8310	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:3:	2:2:3:2:	3:1:1:1:	C[3]-4:C-4:C-3:	O[3]-2:O[3]-2:C-3:O-2:	C-3:H-1:H-1:H-1:	C(C[3]O[3]2O)(CH3)(CCH)	C[3](O[3]O[3])2(CCC)(OC)	C(CC[3]C)(H)3	C(C[3]O[3]2O)(CH3)(CCH)	C[3](O[3]O[3])2(CCC)(OC)	C(CC[3]C)(H)3	119.2150	0.000	1	119.2150	0.000	1	119.2150	0.000	1	119.2150	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	490	0:SP2_SP3_SP3	C	C[3]	C	4:4:3:	4:4:3:1:	3:1:1:1:	C[3]-4:C-4:C-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C(C[3]C[3,5]2H)(CH3)(CCH)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	C(CC[3]C)(H)3	C(C[3]C[3,5]2H)(CH3)(CCH)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	C(CC[3]C)(H)3	116.8890	0.000	1	116.8890	0.000	1	116.8890	0.000	1	116.8890	0.000	1	117.1705	3.723	42	117.6215	3.196	64
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	3:4:1:	4:2:3:4:	4:3:3:	N[5]-3:C[3]-4:O-1:	C[3]-4:O[3]-2:C-3:C-4:	C[5,5,6]-4:N[5]-3:C-3:	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(CC[3]O)	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(CC[3]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	115.2340	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	3:4:1:	4:3:3:4:	4:4:3:	N[5]-3:C[3]-4:O-1:	C[3]-4:N[3]-3:C-3:C-4:	C[5,5,6]-4:S[5]-4:C-3:	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O)	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3){2|C<3>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O){3|C<4>,4|H<1>}	115.3620	0.000	1	115.3620	0.000	1	115.3620	0.000	1	115.3620	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	3:3:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-3:C[3]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]H)2(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]H)2(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	117.8300	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	3:3:3:3:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C[5]-4:C[5]-3:C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	119.9250	0.000	1	119.9250	0.000	1	119.9250	0.000	1	119.9250	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	3:4:4:3:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[5]-4:C[5]-3:C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	117.5330	0.000	1	117.5330	0.000	1	117.5330	0.000	1	117.5330	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	3:4:4:3:	4:4:3:	C[3]-4:N[5]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[5]-4:C[5]-4:C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O)	N[5](C[5]C[5]HH)2(CC[3]O)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O){2|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	117.8650	0.000	1	117.8650	0.000	1	117.8650	0.000	1	117.8650	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:3:2:3:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[6a]-3:S[3]-2:C-3:	C[5,5]-4:C[5]-3:C-3:	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O)	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O){2|H<1>,4|C<3>}	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>}	118.0050	0.000	1	118.0050	0.000	1	118.0050	0.000	1	118.0050	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:3:4:3:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[5]-4:C[5]-3:C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O){2|H<1>}	119.7540	0.000	1	119.7540	0.000	1	119.7540	0.000	1	119.7540	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	116.5160	0.000	1	116.5160	0.000	1	116.5160	0.000	1	117.7854	1.454	9	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O){1|S<4>,2|H<1>}	117.3550	0.000	1	117.3550	0.000	1	117.9441	1.403	8	117.7854	1.454	9	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O){2|H<1>}	118.6920	0.000	1	118.6920	0.000	1	117.9441	1.403	8	117.7854	1.454	9	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	117.7230	0.000	1	117.7230	0.000	1	117.9441	1.403	8	117.7854	1.454	9	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	117.4210	1.591	2	117.4210	2.531	2	117.9441	1.403	8	117.7854	1.454	9	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	116.4500	0.000	1	116.4500	0.000	1	117.9441	1.403	8	117.7854	1.454	9	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	119.2455	0.411	2	119.2455	0.169	2	117.9441	1.403	8	117.7854	1.454	9	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:2:	4:4:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C[5]-4:C[5]-4:C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	N[5](C[5]C[5]HH)2(CC[3]O)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	120.3110	0.000	1	120.3110	0.000	1	120.3110	0.000	1	120.3110	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:3:	4:4:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C[5]-4:C[5]-4:C-3:	C(C[3]C[3]2N)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	N[5](C[5]C[5]HH)2(CC[3]O)	C(C[3]C[3]2N)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	120.2670	0.000	1	120.2670	0.000	1	120.2670	0.000	1	120.2670	0.000	1	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:4:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:C-4:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	118.8680	0.000	1	118.8680	0.000	1	118.7830	0.014	2	118.7830	0.014	2	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP2_SP3	C	C[3]	N[5]	4:3:1:	4:4:3:4:	4:3:3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:C-4:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	118.6980	0.000	1	118.6980	0.000	1	118.7830	0.014	2	118.7830	0.014	2	118.0820	2.264	21	118.0820	2.264	21
930	486	542	0:SP2_SP3_SP3	C	C[3]	N[5,6]	3:4:1:	4:4:4:3:	4:4:3:	N[5,6]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C[5,6]-4:C[5,6]-4:C-3:	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	N[5,6](C[5,6]C[5]C[6]H)2(CC[3]O)	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	N[5,6](C[5,6]C[5]C[6]H)2(CC[3]O){1|N<4>,8|H<1>}	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	116.9595	4.179	2
930	486	542	0:SP2_SP3_SP3	C	C[3]	N[5]	3:4:3:	4:4:3:1:	4:3:3:	C[6]-3:C[3]-4:N[5]-3:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C-3:C[5]-3:	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O)	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O){2|H<1>}	118.4050	0.000	1	118.4050	0.000	1	118.4050	0.000	1	118.4050	0.000	1	118.4050	0.000	1	116.9595	4.179	2
930	486	643	0:SP2_SP2_SP3	C	C[3,3]	C[6a]	4:3:3:	6:3:2:3:	3:3:3:	C[3,3]-4:C[6a]-3:C[6a]-3:	Nb[3,3,6]-6:N[3]-3:O[3]-2:C-3:	C-3:C[6a]-3:C[6a]-3:	C(C[3,3]Nb[3,3,6]N[3]O[3])(C[6a]C[6a]2)2	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(CC[6a]2)	C[6a](CC[3,3]C[6a])(C[6a]C[6a]H)2	C(C[3,3]Nb[3,3,6]N[3]O[3])(C[6a]C[6a]2)2	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(CC[6a]2){4|C<3>}	C[6a](CC[3,3]C[6a])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	121.0785	1.561	4	121.0785	2.435	4	121.0785	2.435	4	121.0785	2.435	4	121.0785	2.435	4	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5,5]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5,5]O)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5,5]O){1|C<3>,2|H<1>}	119.9270	0.000	1	119.9270	0.000	1	119.8790	0.005	2	119.6137	0.214	3	119.6137	0.214	3	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5,5]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5,5]O)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5,5]O){1|C<3>,2|H<1>}	119.8310	0.000	1	119.8310	0.000	1	119.8790	0.005	2	119.6137	0.214	3	119.6137	0.214	3	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5,5]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5,5]O)	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5,5]O){1|C<3>,2|H<1>}	119.0830	0.000	1	119.0830	0.000	1	119.0830	0.000	1	119.6137	0.214	3	119.6137	0.214	3	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5,6]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O){1|C<3>,2|H<1>}	118.8560	0.000	1	118.8560	0.000	1	118.8560	0.000	1	118.8560	0.000	1	119.2234	1.250	5	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5,6]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O){1|C<3>,2|H<1>}	117.9110	0.000	1	117.9110	0.000	1	118.3080	0.315	2	119.3153	1.611	4	119.2234	1.250	5	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5,6]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O)	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O){1|C<3>,2|H<1>}	118.7050	0.000	1	118.7050	0.000	1	118.3080	0.315	2	119.3153	1.611	4	119.2234	1.250	5	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5,6]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5,6]O){1|C<3>,2|H<1>}	120.3225	0.678	2	120.3225	0.460	2	120.3225	0.460	2	119.3153	1.611	4	119.2234	1.250	5	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:3:4:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]N[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]N[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	117.8850	0.327	2	117.8850	0.107	2	117.8850	0.107	2	117.8850	0.107	2	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	118.6110	0.000	1	117.6983	0.630	3	117.6983	0.630	3	118.1317	0.894	7	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	117.1700	0.000	1	117.6983	0.630	3	117.6983	0.630	3	118.1317	0.894	7	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	117.3140	0.000	1	117.6983	0.630	3	117.6983	0.630	3	118.1317	0.894	7	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	117.1080	0.000	1	117.1080	0.000	1	118.5283	1.528	3	118.1317	0.894	7	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	119.2385	0.170	2	119.2385	0.029	2	118.5283	1.528	3	118.1317	0.894	7	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	118.2420	0.000	1	118.2420	0.000	1	118.2420	0.000	1	118.1317	0.894	7	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5]O){1|C<3>,2|H<1>}	118.1030	0.000	1	118.1030	0.000	1	118.2135	0.024	2	118.2135	0.024	2	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[3,5]O){1|C<3>,2|H<1>}	118.3240	0.000	1	118.3240	0.000	1	118.2135	0.024	2	118.2135	0.024	2	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,5]	C[6a]	4:3:2:	4:4:3:3:	3:3:3:	C[3,5]-4:C[6a]-3:N-2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	C[6a](C[6a]C[6a]H)2(CC[3,5]N)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3,5]N){1|C<3>,2|H<1>}	121.4595	0.486	2	121.4595	0.236	2	121.4595	0.236	2	121.4595	0.236	2	118.6183	2.078	13	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,6]	C[6a]	4:3:1:	4:3:4:3:	3:3:3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6]-4:C[6]-3:C[3]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,6]O){1|C<3>,2|H<1>}	118.1610	0.000	1	118.1610	0.000	1	118.1610	0.000	1	118.1610	0.000	1	119.4770	2.804	3	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,6]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O){1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,6]O){1|C<3>,2|H<1>}	121.3620	0.000	1	121.3620	0.000	1	120.1350	3.011	2	120.1350	3.011	2	119.4770	2.804	3	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3,6]	C[6a]	4:3:1:	4:4:4:3:	3:3:3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3,6]O){1|C<3>,2|H<1>}	118.9080	0.000	1	118.9080	0.000	1	120.1350	3.011	2	120.1350	3.011	2	119.4770	2.804	3	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:2:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:N[6a]-2:C-3:	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CC[3]O)	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CC[3]O){1|C<3>,1|H<1>}	116.7830	0.279	2	116.7830	0.078	2	116.7830	0.078	2	116.7830	0.078	2	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CC[3]O)	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CC[3]O){2|H<1>,3|C<3>}	121.1190	1.097	4	121.1190	1.203	4	121.1190	1.203	4	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.0830	0.000	1	118.0830	0.000	1	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.3080	1.067	3	119.3080	1.138	3	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.1320	0.000	1	117.1320	0.000	1	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O){1|C<3>,2|H<1>}	120.4425	0.480	2	120.4425	0.231	2	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.4949	1.130	9	118.4949	1.278	9	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[3]O){1|C<3>,2|H<1>}	119.2670	0.000	1	119.2670	0.000	1	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,1|H<1>,1|N<3>}	120.0350	0.000	1	120.0350	0.000	1	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O){1|C<3>,1|C<4>,1|H<1>}	120.0665	0.199	2	119.9991	1.291	7	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O){1|C<3>,2|H<1>}	119.2550	0.000	1	119.9991	1.291	7	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[3]O){1|Cl<1>,1|C<3>,1|H<1>}	120.1515	1.533	4	119.9991	1.291	7	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.1150	1.422	3	119.1150	2.023	3	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.7754	0.753	5	118.7754	0.567	5	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.7908	0.914	4	117.7908	0.836	4	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	120.4130	0.000	1	120.4130	0.000	1	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	115.4310	0.000	1	115.4310	0.000	1	118.9232	1.819	39	119.1274	2.149	43	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:2:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	122.8190	0.000	1	122.8190	0.000	1	122.8190	0.000	1	122.8190	0.000	1	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.0093	0.065	4	117.0093	0.004	4	117.5204	1.123	11	117.7968	1.391	13	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.6570	0.000	1	117.6570	0.000	1	117.5204	1.123	11	117.7968	1.391	13	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.7960	0.000	1	119.7960	0.000	1	117.5204	1.123	11	117.7968	1.391	13	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.4080	0.000	1	117.4080	0.000	1	117.5204	1.123	11	117.7968	1.391	13	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	116.3835	0.527	2	116.3835	0.278	2	117.5204	1.123	11	117.7968	1.391	13	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.5295	0.248	2	118.5295	0.062	2	117.5204	1.123	11	117.7968	1.391	13	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:1:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.3170	0.000	2	119.3170	0.000	2	119.3170	0.000	2	117.7968	1.391	13	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:2:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:C-2:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[3]C){1|C<3>,2|H<1>}	120.0000	0.000	1	120.0000	0.000	1	120.0000	0.000	1	120.0000	0.000	1	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:2:	4:4:3:3:	3:3:3:	C[6a]-3:C[3]-4:C-2:	C[3]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C[6a](C[6a]C[6a]H)2(CC[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2C)(CC)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	C[6a](C[6a]C[6a]H)2(CC[3]C){1|C<3>,2|H<1>}	119.4070	0.000	1	119.4070	0.000	1	119.4070	0.000	1	119.4070	0.000	1	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	3:4:3:	4:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[3]C)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[3]C){1|C<3>,2|H<1>}	119.0190	0.000	1	119.0190	0.000	1	119.0190	0.000	1	119.0190	0.000	1	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	3:4:2:3:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.3880	0.000	1	119.3880	0.000	1	119.3880	0.000	1	119.3880	0.000	1	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	3:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	N[3]-3:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	120.4620	0.000	1	120.4620	0.000	1	120.4620	0.000	1	120.4620	0.000	1	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	3:4:4:3:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.7790	0.490	6	118.7790	0.240	6	118.7790	0.240	6	119.2083	0.837	8	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	3:4:4:3:	3:3:3:	C[3]-4:C[6a]-3:O-1:	N[5a]-3:C[3]-4:C[3]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[3]O)	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[3]O){1|C<3>,2|H<1>}	120.4960	0.489	2	120.4960	0.239	2	120.4960	0.239	2	119.2083	0.837	8	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.4360	0.973	2	117.4360	0.947	2	117.4360	0.947	2	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.6345	0.088	2	117.6345	0.008	2	117.6345	0.008	2	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	116.9225	0.149	2	116.9225	0.022	2	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[3]O){1|H<1>,2|C<3>}	121.4530	0.000	1	121.4530	0.000	1	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[3]O){1|C<3>,2|H<1>}	119.5430	0.000	1	119.5430	0.000	1	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,1|H<1>,1|O<2>}	118.4215	0.073	2	117.8392	1.230	11	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.5900	1.221	8	117.8392	1.230	11	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|O<2>}	118.6680	0.000	1	117.8392	1.230	11	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[3]O){1|C<3>,1|H<1>,1|O<2>}	120.6112	0.494	4	120.6112	0.244	4	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.6940	0.000	1	117.6940	0.000	1	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CC[3]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(CC[3]O){4|C<3>}	116.5790	0.000	1	116.5790	0.000	1	118.4662	2.739	21	118.3172	2.446	25	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:3:2:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.0650	0.455	2	119.0650	0.207	2	119.0650	0.207	2	119.0650	0.207	2	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:2:4:3:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:S-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.5685	2.119	2	119.5685	4.491	2	119.5685	4.491	2	119.5685	4.491	2	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.2340	0.597	2	117.2340	0.356	2	118.1842	1.384	5	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.4055	0.313	2	119.4055	0.098	2	118.1842	1.384	5	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H){1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.6420	0.000	1	117.6420	0.000	1	118.1842	1.384	5	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:I-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.7700	0.000	1	117.7700	0.000	1	117.7700	0.000	1	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:N[3,6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	116.7750	0.000	1	116.7750	0.000	1	116.7750	0.000	1	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:N[3]-3:C-3:Br-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.5240	0.000	1	119.5240	0.000	1	119.5240	0.000	1	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:N[3]-3:C-3:Cl-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.3513	1.390	3	119.3513	1.932	3	119.3513	1.932	3	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:3:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.6950	0.000	1	118.6950	0.000	1	118.6950	0.000	1	118.4783	1.515	12	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[3]O)	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H){8|C<3>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[3]O){1|C<3>,1|C<4>,1|H<1>}	116.1870	0.000	2	116.1870	0.000	2	116.1870	0.000	2	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.2540	0.000	1	119.2540	0.000	1	118.4900	1.167	2	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H){2|N<3>,2|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.7260	0.000	1	117.7260	0.000	1	118.4900	1.167	2	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.0080	0.000	1	117.0080	0.000	1	117.0080	0.000	1	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.7080	0.000	1	118.7080	0.000	1	117.5069	0.610	8	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.6740	0.000	1	117.6740	0.000	1	117.5069	0.610	8	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.8940	0.310	2	117.8940	0.096	2	117.5069	0.610	8	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	116.0840	0.000	1	116.0840	0.000	1	117.5069	0.610	8	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	117.2670	0.323	3	117.2670	0.104	3	117.5069	0.610	8	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[3]O)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[3]O){1|C<3>,2|H<1>}	117.5400	0.000	1	117.5400	0.000	1	118.6575	2.498	2	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	119.7750	0.000	1	119.7750	0.000	1	118.6575	2.498	2	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	118.1390	0.000	1	118.1390	0.000	1	118.1390	0.000	1	117.6169	1.097	16	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:1:	4:4:3:3:	3:3:3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2	C[6a](C[6a]C[6a]H)2(CC[3]O)	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2{1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]O){1|C<3>,2|H<1>}	116.2165	0.981	2	116.2165	0.962	2	116.2165	0.962	2	116.2165	0.962	2	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:3:	4:3:3:3:	3:3:3:	C[3]-4:C[6a]-3:C-3:	C[3]-4:N[3]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]C)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]C){1|C<3>,2|H<1>}	120.0010	0.000	1	120.0010	0.000	1	120.0010	0.000	1	120.0010	0.000	1	118.5760	2.251	134	118.6970	2.318	162
930	486	643	0:SP2_SP2_SP3	C	C[3]	C[6a]	4:3:3:	4:4:3:3:	3:3:3:	C[3]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CC[3]C)	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[3]C){1|C<3>,2|H<1>}	117.8865	0.510	2	117.8865	0.260	2	117.8865	0.260	2	117.8865	0.260	2	118.5760	2.251	134	118.6970	2.318	162